carbamoyl 2-cyano-2-[[3,5-dichloro-4-[(6-oxo-1-propan-2-yl-3-pyridinyl)oxy]phenyl]hydrazinylidene]acetate

C18H15Cl2N5O5 — CID 175460489

IUPACcarbamoyl 2-cyano-2-[[3,5-dichloro-4-[(6-oxo-1-propan-2-yl-3-pyridinyl)oxy]phenyl]hydrazinylidene]acetate
SMILESCC(C)n1cc(Oc2c(Cl)cc(NN=C(C#N)C(=O)OC(N)=O)cc2Cl)ccc1=O
InChIInChI=1S/C18H15Cl2N5O5/c1-9(2)25-8-11(3-4-15(25)26)29-16-12(19)5-10(6-13(16)20)23-24-14(7-21)17(27)30-18(22)28/h3-6,8-9,23H,1-2H3,(H2,22,28)
InChIKeyRIIQOVDJSNZQLX-UHFFFAOYSA-N
MW452.25 g/mol
LogP3.44
Rot. Bonds6

About carbamoyl 2-cyano-2-[[3,5-dichloro-4-[(6-oxo-1-propan-2-yl-3-pyridinyl)oxy]phenyl]hydrazinylidene]acetate

carbamoyl 2-cyano-2-[[3,5-dichloro-4-[(6-oxo-1-propan-2-yl-3-pyridinyl)oxy]phenyl]hydrazinylidene]acetate (PubChem CID 175460489) has the molecular formula C18H15Cl2N5O5 and a molecular weight of 452.25 g/mol. Its IUPAC name is carbamoyl 2-cyano-2-[[3,5-dichloro-4-[(6-oxo-1-propan-2-yl-3-pyridinyl)oxy]phenyl]hydrazinylidene]acetate.

Molecular Properties

Compound Namecarbamoyl 2-cyano-2-[[3,5-dichloro-4-[(6-oxo-1-propan-2-yl-3-pyridinyl)oxy]phenyl]hydrazinylidene]acetate
PubChem CID175460489
Molecular FormulaC18H15Cl2N5O5
Molecular Weight452.25 g/mol
Exact Mass451.05
IUPAC Namecarbamoyl 2-cyano-2-[[3,5-dichloro-4-[(6-oxo-1-propan-2-yl-3-pyridinyl)oxy]phenyl]hydrazinylidene]acetate
SMILESCC(C)n1cc(Oc2c(Cl)cc(NN=C(C#N)C(=O)OC(N)=O)cc2Cl)ccc1=O
InChIInChI=1S/C18H15Cl2N5O5/c1-9(2)25-8-11(3-4-15(25)26)29-16-12(19)5-10(6-13(16)20)23-24-14(7-21)17(27)30-18(22)28/h3-6,8-9,23H,1-2H3,(H2,22,28)
InChIKeyRIIQOVDJSNZQLX-UHFFFAOYSA-N
XLogP3.44
TPSA148.80 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.25
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_imine_A(37)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

carbamoyl 2-cyano-2-[[3,5-dichloro-4-(2-methylindazol-5-yl)oxyphenyl]hydrazinylidene]acetate
CID 175227043
ethyl N-[2-cyano-2-[[3,5-dichloro-4-[[6-oxo-1-(1,1,1-trifluoropropan-2-yl)-3-pyridinyl]oxy]phenyl]hydrazinylidene]acetyl]carbamate
CID 164765758
carbamoyl 2-cyano-2-[[3,5-dichloro-4-[(1-oxo-2,3,4,5-tetrahydro-2-benzazepin-7-yl)oxy]phenyl]hydrazinylidene]acetate
CID 175217222
carbamoyl 2-cyano-2-[[3,5-dichloro-4-[[6-methoxy-5-[(2,2,2-trifluoroacetyl)amino]-3-pyridinyl]oxy]phenyl]hydrazinylidene]acetate
CID 175460502
ethyl 2-[5-[2,6-dichloro-4-[2-[1-cyano-2-(ethoxycarbonylamino)-2-oxoethylidene]hydrazinyl]phenoxy]-2-oxo-1-pyridinyl]acetate
CID 166060545
ethyl N-[(2E)-2-[[3-chloro-5-methyl-4-(3-propan-2-ylbenzimidazol-5-yl)oxyphenyl]hydrazinylidene]-2-cyanoacetyl]carbamate
CID 156644550
ethyl N-[2-[[4-[(1-benzyl-5-chloro-6-oxo-3-pyridinyl)oxy]-3,5-dichlorophenyl]hydrazinylidene]-2-cyanoacetyl]carbamate
CID 166060533
ethyl N-[(2E)-2-cyano-2-[[3,5-dichloro-4-(4-methylquinolin-6-yl)oxyphenyl]hydrazinylidene]acetyl]carbamate
CID 156644776
ethyl N-[2-cyano-2-[[3,5-dichloro-4-[(1-oxo-2-pyridin-3-yl-3,4-dihydroisoquinolin-6-yl)oxy]phenyl]hydrazinylidene]acetyl]carbamate
CID 170674564
ethyl N-[(2E)-2-cyano-2-[[3,5-dichloro-4-[(3-ethyl-2H-indazol-5-yl)oxy]phenyl]hydrazinylidene]acetyl]carbamate
CID 156644722
ethyl N-[2-cyano-2-[[3,5-dichloro-4-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]oxyphenyl]hydrazinylidene]acetyl]carbamate
CID 164850608
ethyl N-[2-cyano-2-[[3,5-dichloro-4-[1-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)indol-5-yl]oxyphenyl]hydrazinylidene]acetyl]carbamate
CID 162768276

Frequently Asked Questions

What is the IUPAC name of carbamoyl 2-cyano-2-[[3,5-dichloro-4-[(6-oxo-1-propan-2-yl-3-pyridinyl)oxy]phenyl]hydrazinylidene]acetate?
The IUPAC name of carbamoyl 2-cyano-2-[[3,5-dichloro-4-[(6-oxo-1-propan-2-yl-3-pyridinyl)oxy]phenyl]hydrazinylidene]acetate (CID 175460489) is carbamoyl 2-cyano-2-[[3,5-dichloro-4-[(6-oxo-1-propan-2-yl-3-pyridinyl)oxy]phenyl]hydrazinylidene]acetate.
What is the SMILES notation for carbamoyl 2-cyano-2-[[3,5-dichloro-4-[(6-oxo-1-propan-2-yl-3-pyridinyl)oxy]phenyl]hydrazinylidene]acetate?
The canonical SMILES for carbamoyl 2-cyano-2-[[3,5-dichloro-4-[(6-oxo-1-propan-2-yl-3-pyridinyl)oxy]phenyl]hydrazinylidene]acetate is CC(C)n1cc(Oc2c(Cl)cc(NN=C(C#N)C(=O)OC(N)=O)cc2Cl)ccc1=O.
What is the InChIKey of carbamoyl 2-cyano-2-[[3,5-dichloro-4-[(6-oxo-1-propan-2-yl-3-pyridinyl)oxy]phenyl]hydrazinylidene]acetate?
The InChIKey is RIIQOVDJSNZQLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl2N5O5/c1-9(2)25-8-11(3-4-15(25)26)29-16-12(19)5-10(6-13(16)20)23-24-14(7-21)17(27)30-18(22)28/h3-6,8-9,23H,1-2H3,(H2,22,28).
What are the key properties of carbamoyl 2-cyano-2-[[3,5-dichloro-4-[(6-oxo-1-propan-2-yl-3-pyridinyl)oxy]phenyl]hydrazinylidene]acetate?
carbamoyl 2-cyano-2-[[3,5-dichloro-4-[(6-oxo-1-propan-2-yl-3-pyridinyl)oxy]phenyl]hydrazinylidene]acetate has a molecular weight of 452.25 g/mol, XLogP of 3.44, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for carbamoyl 2-cyano-2-[[3,5-dichloro-4-[(6-oxo-1-propan-2-yl-3-pyridinyl)oxy]phenyl]hydrazinylidene]acetate is sourced from PubChem (CID 175460489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).