sodium;3-chloro-4-iodoaniline;7-chloro-6-iodo-4-oxo-1H-quinoline-3-carboxylic acid;7-chloro-6-iodo-1H-quinolin-4-one;4,7-dichloro-6-iodoquinoline;diethyl 2-[(3-chloro-4-iodoanilino)methylidene]propanedioate;diethyl 2-ethylidenepropanedioate;ethyl 7-chloro-6-iodo-4-oxo-1H-quinoline-3-carboxylate;methane;phenoxybenzene;phosphoryl trichloride;hydroxide

C94H82Cl10I6N6NaO19P — CID 161142948

IUPACsodium;3-chloro-4-iodoaniline;7-chloro-6-iodo-4-oxo-1H-quinoline-3-carboxylic acid;7-chloro-6-iodo-1H-quinolin-4-one;4,7-dichloro-6-iodoquinoline;diethyl 2-[(3-chloro-4-iodoanilino)methylidene]propanedioate;diethyl 2-ethylidenepropanedioate;ethyl 7-chloro-6-iodo-4-oxo-1H-quinoline-3-carboxylate;methane;phenoxybenzene;phosphoryl trichloride;hydroxide
SMILESC.CC=C(C(=O)OCC)C(=O)OCC.CCOC(=O)C(=CNc1ccc(I)c(Cl)c1)C(=O)OCC.CCOC(=O)c1c[nH]c2cc(Cl)c(I)cc2c1=O.Clc1cc2nccc(Cl)c2cc1I.Nc1ccc(I)c(Cl)c1.O=C(O)c1c[nH]c2cc(Cl)c(I)cc2c1=O.O=P(Cl)(Cl)Cl.O=c1cc[nH]c2cc(Cl)c(I)cc12.[Na+].[OH-].c1ccc(Oc2ccccc2)cc1.c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C14H15ClINO4.C12H9ClINO3.2C12H10O.C10H5ClINO3.C9H4Cl2IN.C9H5ClINO.C9H14O4.C6H5ClIN.CH4.Cl3OP.Na.H2O/c1-3-20-13(18)10(14(19)21-4-2)8-17-9-5-6-12(16)11(15)7-9;1-2-18-12(17)7-5-15-10-4-8(13)9(14)3-6(10)11(7)16;2*1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;11-6-2-8-4(1-7(6)12)9(14)5(3-13-8)10(15)16;10-6-1-2-13-9-4-7(11)8(12)3-5(6)9;10-6-4-8-5(3-7(6)11)9(13)1-2-12-8;1-4-7(8(10)12-5-2)9(11)13-6-3;7-5-3-4(9)1-2-6(5)8;;1-5(2,3)4;;/h5-8,17H,3-4H2,1-2H3;3-5H,2H2,1H3,(H,15,16);2*1-10H;1-3H,(H,13,14)(H,15,16);1-4H;1-4H,(H,12,13);4H,5-6H2,1-3H3;1-3H,9H2;1H4;;;1H2/q;;;;;;;;;;;+1;/p-1
InChIKeyUNRMFORIEIMUMW-UHFFFAOYSA-M
MW2769.63 g/mol
LogP26.56
Rot. Bonds17

About sodium;3-chloro-4-iodoaniline;7-chloro-6-iodo-4-oxo-1H-quinoline-3-carboxylic acid;7-chloro-6-iodo-1H-quinolin-4-one;4,7-dichloro-6-iodoquinoline;diethyl 2-[(3-chloro-4-iodoanilino)methylidene]propanedioate;diethyl 2-ethylidenepropanedioate;ethyl 7-chloro-6-iodo-4-oxo-1H-quinoline-3-carboxylate;methane;phenoxybenzene;phosphoryl trichloride;hydroxide

sodium;3-chloro-4-iodoaniline;7-chloro-6-iodo-4-oxo-1H-quinoline-3-carboxylic acid;7-chloro-6-iodo-1H-quinolin-4-one;4,7-dichloro-6-iodoquinoline;diethyl 2-[(3-chloro-4-iodoanilino)methylidene]propanedioate;diethyl 2-ethylidenepropanedioate;ethyl 7-chloro-6-iodo-4-oxo-1H-quinoline-3-carboxylate;methane;phenoxybenzene;phosphoryl trichloride;hydroxide (PubChem CID 161142948) has the molecular formula C94H82Cl10I6N6NaO19P and a molecular weight of 2769.63 g/mol. Its IUPAC name is sodium;3-chloro-4-iodoaniline;7-chloro-6-iodo-4-oxo-1H-quinoline-3-carboxylic acid;7-chloro-6-iodo-1H-quinolin-4-one;4,7-dichloro-6-iodoquinoline;diethyl 2-[(3-chloro-4-iodoanilino)methylidene]propanedioate;diethyl 2-ethylidenepropanedioate;ethyl 7-chloro-6-iodo-4-oxo-1H-quinoline-3-carboxylate;methane;phenoxybenzene;phosphoryl trichloride;hydroxide.

Molecular Properties

Compound Namesodium;3-chloro-4-iodoaniline;7-chloro-6-iodo-4-oxo-1H-quinoline-3-carboxylic acid;7-chloro-6-iodo-1H-quinolin-4-one;4,7-dichloro-6-iodoquinoline;diethyl 2-[(3-chloro-4-iodoanilino)methylidene]propanedioate;diethyl 2-ethylidenepropanedioate;ethyl 7-chloro-6-iodo-4-oxo-1H-quinoline-3-carboxylate;methane;phenoxybenzene;phosphoryl trichloride;hydroxide
PubChem CID161142948
Molecular FormulaC94H82Cl10I6N6NaO19P
Molecular Weight2769.63 g/mol
Exact Mass2763.64
IUPAC Namesodium;3-chloro-4-iodoaniline;7-chloro-6-iodo-4-oxo-1H-quinoline-3-carboxylic acid;7-chloro-6-iodo-1H-quinolin-4-one;4,7-dichloro-6-iodoquinoline;diethyl 2-[(3-chloro-4-iodoanilino)methylidene]propanedioate;diethyl 2-ethylidenepropanedioate;ethyl 7-chloro-6-iodo-4-oxo-1H-quinoline-3-carboxylate;methane;phenoxybenzene;phosphoryl trichloride;hydroxide
SMILESC.CC=C(C(=O)OCC)C(=O)OCC.CCOC(=O)C(=CNc1ccc(I)c(Cl)c1)C(=O)OCC.CCOC(=O)c1c[nH]c2cc(Cl)c(I)cc2c1=O.Clc1cc2nccc(Cl)c2cc1I.Nc1ccc(I)c(Cl)c1.O=C(O)c1c[nH]c2cc(Cl)c(I)cc2c1=O.O=P(Cl)(Cl)Cl.O=c1cc[nH]c2cc(Cl)c(I)cc12.[Na+].[OH-].c1ccc(Oc2ccccc2)cc1.c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C14H15ClINO4.C12H9ClINO3.2C12H10O.C10H5ClINO3.C9H4Cl2IN.C9H5ClINO.C9H14O4.C6H5ClIN.CH4.Cl3OP.Na.H2O/c1-3-20-13(18)10(14(19)21-4-2)8-17-9-5-6-12(16)11(15)7-9;1-2-18-12(17)7-5-15-10-4-8(13)9(14)3-6(10)11(7)16;2*1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;11-6-2-8-4(1-7(6)12)9(14)5(3-13-8)10(15)16;10-6-1-2-13-9-4-7(11)8(12)3-5(6)9;10-6-4-8-5(3-7(6)11)9(13)1-2-12-8;1-4-7(8(10)12-5-2)9(11)13-6-3;7-5-3-4(9)1-2-6(5)8;;1-5(2,3)4;;/h5-8,17H,3-4H2,1-2H3;3-5H,2H2,1H3,(H,15,16);2*1-10H;1-3H,(H,13,14)(H,15,16);1-4H;1-4H,(H,12,13);4H,5-6H2,1-3H3;1-3H,9H2;1H4;;;1H2/q;;;;;;;;;;;+1;/p-1
InChIKeyUNRMFORIEIMUMW-UHFFFAOYSA-M
XLogP26.56
TPSA383.85 Ų
H-Bond Donors6
H-Bond Acceptors21
Rotatable Bonds17
Heavy Atoms137
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002769.63
LogP ≤ 526.56
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze sodium;3-chloro-4-iodoaniline;7-chloro-6-iodo-4-oxo-1H-quinoline-3-carboxylic acid;7-chloro-6-iodo-1H-quinolin-4-one;4,7-dichloro-6-iodoquinoline;diethyl 2-[(3-chloro-4-iodoanilino)methylidene]propanedioate;diethyl 2-ethylidenepropanedioate;ethyl 7-chloro-6-iodo-4-oxo-1H-quinoline-3-carboxylate;methane;phenoxybenzene;phosphoryl trichloride;hydroxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of sodium;3-chloro-4-iodoaniline;7-chloro-6-iodo-4-oxo-1H-quinoline-3-carboxylic acid;7-chloro-6-iodo-1H-quinolin-4-one;4,7-dichloro-6-iodoquinoline;diethyl 2-[(3-chloro-4-iodoanilino)methylidene]propanedioate;diethyl 2-ethylidenepropanedioate;ethyl 7-chloro-6-iodo-4-oxo-1H-quinoline-3-carboxylate;methane;phenoxybenzene;phosphoryl trichloride;hydroxide?
The IUPAC name of sodium;3-chloro-4-iodoaniline;7-chloro-6-iodo-4-oxo-1H-quinoline-3-carboxylic acid;7-chloro-6-iodo-1H-quinolin-4-one;4,7-dichloro-6-iodoquinoline;diethyl 2-[(3-chloro-4-iodoanilino)methylidene]propanedioate;diethyl 2-ethylidenepropanedioate;ethyl 7-chloro-6-iodo-4-oxo-1H-quinoline-3-carboxylate;methane;phenoxybenzene;phosphoryl trichloride;hydroxide (CID 161142948) is sodium;3-chloro-4-iodoaniline;7-chloro-6-iodo-4-oxo-1H-quinoline-3-carboxylic acid;7-chloro-6-iodo-1H-quinolin-4-one;4,7-dichloro-6-iodoquinoline;diethyl 2-[(3-chloro-4-iodoanilino)methylidene]propanedioate;diethyl 2-ethylidenepropanedioate;ethyl 7-chloro-6-iodo-4-oxo-1H-quinoline-3-carboxylate;methane;phenoxybenzene;phosphoryl trichloride;hydroxide.
What is the SMILES notation for sodium;3-chloro-4-iodoaniline;7-chloro-6-iodo-4-oxo-1H-quinoline-3-carboxylic acid;7-chloro-6-iodo-1H-quinolin-4-one;4,7-dichloro-6-iodoquinoline;diethyl 2-[(3-chloro-4-iodoanilino)methylidene]propanedioate;diethyl 2-ethylidenepropanedioate;ethyl 7-chloro-6-iodo-4-oxo-1H-quinoline-3-carboxylate;methane;phenoxybenzene;phosphoryl trichloride;hydroxide?
The canonical SMILES for sodium;3-chloro-4-iodoaniline;7-chloro-6-iodo-4-oxo-1H-quinoline-3-carboxylic acid;7-chloro-6-iodo-1H-quinolin-4-one;4,7-dichloro-6-iodoquinoline;diethyl 2-[(3-chloro-4-iodoanilino)methylidene]propanedioate;diethyl 2-ethylidenepropanedioate;ethyl 7-chloro-6-iodo-4-oxo-1H-quinoline-3-carboxylate;methane;phenoxybenzene;phosphoryl trichloride;hydroxide is C.CC=C(C(=O)OCC)C(=O)OCC.CCOC(=O)C(=CNc1ccc(I)c(Cl)c1)C(=O)OCC.CCOC(=O)c1c[nH]c2cc(Cl)c(I)cc2c1=O.Clc1cc2nccc(Cl)c2cc1I.Nc1ccc(I)c(Cl)c1.O=C(O)c1c[nH]c2cc(Cl)c(I)cc2c1=O.O=P(Cl)(Cl)Cl.O=c1cc[nH]c2cc(Cl)c(I)cc12.[Na+].[OH-].c1ccc(Oc2ccccc2)cc1.c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of sodium;3-chloro-4-iodoaniline;7-chloro-6-iodo-4-oxo-1H-quinoline-3-carboxylic acid;7-chloro-6-iodo-1H-quinolin-4-one;4,7-dichloro-6-iodoquinoline;diethyl 2-[(3-chloro-4-iodoanilino)methylidene]propanedioate;diethyl 2-ethylidenepropanedioate;ethyl 7-chloro-6-iodo-4-oxo-1H-quinoline-3-carboxylate;methane;phenoxybenzene;phosphoryl trichloride;hydroxide?
The InChIKey is UNRMFORIEIMUMW-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H15ClINO4.C12H9ClINO3.2C12H10O.C10H5ClINO3.C9H4Cl2IN.C9H5ClINO.C9H14O4.C6H5ClIN.CH4.Cl3OP.Na.H2O/c1-3-20-13(18)10(14(19)21-4-2)8-17-9-5-6-12(16)11(15)7-9;1-2-18-12(17)7-5-15-10-4-8(13)9(14)3-6(10)11(7)16;2*1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;11-6-2-8-4(1-7(6)12)9(14)5(3-13-8)10(15)16;10-6-1-2-13-9-4-7(11)8(12)3-5(6)9;10-6-4-8-5(3-7(6)11)9(13)1-2-12-8;1-4-7(8(10)12-5-2)9(11)13-6-3;7-5-3-4(9)1-2-6(5)8;;1-5(2,3)4;;/h5-8,17H,3-4H2,1-2H3;3-5H,2H2,1H3,(H,15,16);2*1-10H;1-3H,(H,13,14)(H,15,16);1-4H;1-4H,(H,12,13);4H,5-6H2,1-3H3;1-3H,9H2;1H4;;;1H2/q;;;;;;;;;;;+1;/p-1.
What are the key properties of sodium;3-chloro-4-iodoaniline;7-chloro-6-iodo-4-oxo-1H-quinoline-3-carboxylic acid;7-chloro-6-iodo-1H-quinolin-4-one;4,7-dichloro-6-iodoquinoline;diethyl 2-[(3-chloro-4-iodoanilino)methylidene]propanedioate;diethyl 2-ethylidenepropanedioate;ethyl 7-chloro-6-iodo-4-oxo-1H-quinoline-3-carboxylate;methane;phenoxybenzene;phosphoryl trichloride;hydroxide?
sodium;3-chloro-4-iodoaniline;7-chloro-6-iodo-4-oxo-1H-quinoline-3-carboxylic acid;7-chloro-6-iodo-1H-quinolin-4-one;4,7-dichloro-6-iodoquinoline;diethyl 2-[(3-chloro-4-iodoanilino)methylidene]propanedioate;diethyl 2-ethylidenepropanedioate;ethyl 7-chloro-6-iodo-4-oxo-1H-quinoline-3-carboxylate;methane;phenoxybenzene;phosphoryl trichloride;hydroxide has a molecular weight of 2769.63 g/mol, XLogP of 26.56, 17 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;3-chloro-4-iodoaniline;7-chloro-6-iodo-4-oxo-1H-quinoline-3-carboxylic acid;7-chloro-6-iodo-1H-quinolin-4-one;4,7-dichloro-6-iodoquinoline;diethyl 2-[(3-chloro-4-iodoanilino)methylidene]propanedioate;diethyl 2-ethylidenepropanedioate;ethyl 7-chloro-6-iodo-4-oxo-1H-quinoline-3-carboxylate;methane;phenoxybenzene;phosphoryl trichloride;hydroxide is sourced from PubChem (CID 161142948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).