methyl 4-[[(E)-2-[(2-chloro-4-methoxybenzoyl)amino]-3-(4-nitrophenyl)prop-2-enoyl]amino]benzoate

C25H20ClN3O7 — CID 46497036

IUPACmethyl 4-[[(E)-2-[(2-chloro-4-methoxybenzoyl)amino]-3-(4-nitrophenyl)prop-2-enoyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)/C(=C\c2ccc([N+](=O)[O-])cc2)NC(=O)c2ccc(OC)cc2Cl)cc1
InChIInChI=1S/C25H20ClN3O7/c1-35-19-11-12-20(21(26)14-19)23(30)28-22(13-15-3-9-18(10-4-15)29(33)34)24(31)27-17-7-5-16(6-8-17)25(32)36-2/h3-14H,1-2H3,(H,27,31)(H,28,30)/b22-13+
InChIKeyOQBYCDKYGQAKJE-LPYMAVHISA-N
MW509.90 g/mol
LogP4.45
Rot. Bonds8

About methyl 4-[[(E)-2-[(2-chloro-4-methoxybenzoyl)amino]-3-(4-nitrophenyl)prop-2-enoyl]amino]benzoate

methyl 4-[[(E)-2-[(2-chloro-4-methoxybenzoyl)amino]-3-(4-nitrophenyl)prop-2-enoyl]amino]benzoate (PubChem CID 46497036) has the molecular formula C25H20ClN3O7 and a molecular weight of 509.90 g/mol. Its IUPAC name is methyl 4-[[(E)-2-[(2-chloro-4-methoxybenzoyl)amino]-3-(4-nitrophenyl)prop-2-enoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(E)-2-[(2-chloro-4-methoxybenzoyl)amino]-3-(4-nitrophenyl)prop-2-enoyl]amino]benzoate
PubChem CID46497036
Molecular FormulaC25H20ClN3O7
Molecular Weight509.90 g/mol
Exact Mass509.10
IUPAC Namemethyl 4-[[(E)-2-[(2-chloro-4-methoxybenzoyl)amino]-3-(4-nitrophenyl)prop-2-enoyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)/C(=C\c2ccc([N+](=O)[O-])cc2)NC(=O)c2ccc(OC)cc2Cl)cc1
InChIInChI=1S/C25H20ClN3O7/c1-35-19-11-12-20(21(26)14-19)23(30)28-22(13-15-3-9-18(10-4-15)29(33)34)24(31)27-17-7-5-16(6-8-17)25(32)36-2/h3-14H,1-2H3,(H,27,31)(H,28,30)/b22-13+
InChIKeyOQBYCDKYGQAKJE-LPYMAVHISA-N
XLogP4.45
TPSA136.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.90
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-3-(4-bromoanilino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]-2-chloro-4-methoxybenzamide
CID 46497032
N-[(E)-3-(4-bromoanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]-2-chloro-4-methoxybenzamide
CID 46497016
methyl 4-[[(Z)-2-[(4-tert-butylbenzoyl)amino]-3-(4-nitrophenyl)prop-2-enoyl]amino]benzoate
CID 46497448
2-chloro-N-[(E)-3-(3,4-dimethoxyanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide
CID 46496985
2-chloro-N-[(E)-3-(3,4-dimethylanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide
CID 46496976
methyl 4-[[(Z)-2-[(3-methylbenzoyl)amino]-3-(4-nitrophenyl)prop-2-enoyl]amino]benzoate
CID 46497161
methyl 4-[[(Z)-2-[(2-chlorobenzoyl)amino]-3-phenylprop-2-enoyl]amino]benzoate
CID 98446664
2-chloro-N-[(Z)-3-(4-methoxyanilino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 2280061
N-[(Z)-3-(3-chloro-4-methylanilino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]-2-methoxybenzamide
CID 46497184
methyl 3-[[(E)-2-[(2-chlorobenzoyl)amino]-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoate
CID 1367571
methyl 3-[[(Z)-2-[(2-chlorobenzoyl)amino]-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoate
CID 2270579
N-[(Z)-3-[4-[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]anilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22787720

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(E)-2-[(2-chloro-4-methoxybenzoyl)amino]-3-(4-nitrophenyl)prop-2-enoyl]amino]benzoate?
The IUPAC name of methyl 4-[[(E)-2-[(2-chloro-4-methoxybenzoyl)amino]-3-(4-nitrophenyl)prop-2-enoyl]amino]benzoate (CID 46497036) is methyl 4-[[(E)-2-[(2-chloro-4-methoxybenzoyl)amino]-3-(4-nitrophenyl)prop-2-enoyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[(E)-2-[(2-chloro-4-methoxybenzoyl)amino]-3-(4-nitrophenyl)prop-2-enoyl]amino]benzoate?
The canonical SMILES for methyl 4-[[(E)-2-[(2-chloro-4-methoxybenzoyl)amino]-3-(4-nitrophenyl)prop-2-enoyl]amino]benzoate is COC(=O)c1ccc(NC(=O)/C(=C\c2ccc([N+](=O)[O-])cc2)NC(=O)c2ccc(OC)cc2Cl)cc1.
What is the InChIKey of methyl 4-[[(E)-2-[(2-chloro-4-methoxybenzoyl)amino]-3-(4-nitrophenyl)prop-2-enoyl]amino]benzoate?
The InChIKey is OQBYCDKYGQAKJE-LPYMAVHISA-N. The full InChI is InChI=1S/C25H20ClN3O7/c1-35-19-11-12-20(21(26)14-19)23(30)28-22(13-15-3-9-18(10-4-15)29(33)34)24(31)27-17-7-5-16(6-8-17)25(32)36-2/h3-14H,1-2H3,(H,27,31)(H,28,30)/b22-13+.
What are the key properties of methyl 4-[[(E)-2-[(2-chloro-4-methoxybenzoyl)amino]-3-(4-nitrophenyl)prop-2-enoyl]amino]benzoate?
methyl 4-[[(E)-2-[(2-chloro-4-methoxybenzoyl)amino]-3-(4-nitrophenyl)prop-2-enoyl]amino]benzoate has a molecular weight of 509.90 g/mol, XLogP of 4.45, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(E)-2-[(2-chloro-4-methoxybenzoyl)amino]-3-(4-nitrophenyl)prop-2-enoyl]amino]benzoate is sourced from PubChem (CID 46497036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).