[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 4,5-dimethoxy-2-nitrobenzoate

C18H16Cl2N2O7 — CID 4572506

IUPAC[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 4,5-dimethoxy-2-nitrobenzoate
SMILESCOc1cc(C(=O)OC(C)C(=O)Nc2ccc(Cl)cc2Cl)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C18H16Cl2N2O7/c1-9(17(23)21-13-5-4-10(19)6-12(13)20)29-18(24)11-7-15(27-2)16(28-3)8-14(11)22(25)26/h4-9H,1-3H3,(H,21,23)
InChIKeySEADQVNRDTZPIB-UHFFFAOYSA-N
MW443.24 g/mol
LogP4.10
Rot. Bonds7

About [1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 4,5-dimethoxy-2-nitrobenzoate

[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 4,5-dimethoxy-2-nitrobenzoate (PubChem CID 4572506) has the molecular formula C18H16Cl2N2O7 and a molecular weight of 443.24 g/mol. Its IUPAC name is [1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 4,5-dimethoxy-2-nitrobenzoate.

Molecular Properties

Compound Name[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 4,5-dimethoxy-2-nitrobenzoate
PubChem CID4572506
Molecular FormulaC18H16Cl2N2O7
Molecular Weight443.24 g/mol
Exact Mass442.03
IUPAC Name[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 4,5-dimethoxy-2-nitrobenzoate
SMILESCOc1cc(C(=O)OC(C)C(=O)Nc2ccc(Cl)cc2Cl)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C18H16Cl2N2O7/c1-9(17(23)21-13-5-4-10(19)6-12(13)20)29-18(24)11-7-15(27-2)16(28-3)8-14(11)22(25)26/h4-9H,1-3H3,(H,21,23)
InChIKeySEADQVNRDTZPIB-UHFFFAOYSA-N
XLogP4.10
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.24
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 4-methoxy-3-nitrobenzoate
CID 8708176
[(2S)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 4,5-dimethoxy-2-nitrobenzoate
CID 2457463
[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 4-chloro-2-nitrobenzoate
CID 55512261
[1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 4-chloro-2-nitrobenzoate
CID 55512676
[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2,4-dichlorobenzoate
CID 7862773
[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate
CID 2564402
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2,4-dichlorobenzoate
CID 7508353
[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 2-amino-4-chlorobenzoate
CID 5003205
[(2S)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 5-chloro-2-hydroxybenzoate
CID 9102688
[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 5-chloro-2-hydroxybenzoate
CID 8604200
[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2,3,4-trimethoxybenzoate
CID 42963237
[1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 5-ethoxy-4-methoxy-2-nitrobenzoate
CID 55424793

Frequently Asked Questions

What is the IUPAC name of [1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 4,5-dimethoxy-2-nitrobenzoate?
The IUPAC name of [1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 4,5-dimethoxy-2-nitrobenzoate (CID 4572506) is [1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 4,5-dimethoxy-2-nitrobenzoate.
What is the SMILES notation for [1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 4,5-dimethoxy-2-nitrobenzoate?
The canonical SMILES for [1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 4,5-dimethoxy-2-nitrobenzoate is COc1cc(C(=O)OC(C)C(=O)Nc2ccc(Cl)cc2Cl)c([N+](=O)[O-])cc1OC.
What is the InChIKey of [1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 4,5-dimethoxy-2-nitrobenzoate?
The InChIKey is SEADQVNRDTZPIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl2N2O7/c1-9(17(23)21-13-5-4-10(19)6-12(13)20)29-18(24)11-7-15(27-2)16(28-3)8-14(11)22(25)26/h4-9H,1-3H3,(H,21,23).
What are the key properties of [1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 4,5-dimethoxy-2-nitrobenzoate?
[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 4,5-dimethoxy-2-nitrobenzoate has a molecular weight of 443.24 g/mol, XLogP of 4.10, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 4,5-dimethoxy-2-nitrobenzoate is sourced from PubChem (CID 4572506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).