2-[[3-[3-(2-chlorobenzoyl)oxy-4-methoxyphenyl]-2-cyanoprop-2-enoyl]amino]benzoic acid

C25H17ClN2O6 — CID 5004087

IUPAC2-[[3-[3-(2-chlorobenzoyl)oxy-4-methoxyphenyl]-2-cyanoprop-2-enoyl]amino]benzoic acid
SMILESCOc1ccc(C=C(C#N)C(=O)Nc2ccccc2C(=O)O)cc1OC(=O)c1ccccc1Cl
InChIInChI=1S/C25H17ClN2O6/c1-33-21-11-10-15(13-22(21)34-25(32)17-6-2-4-8-19(17)26)12-16(14-27)23(29)28-20-9-5-3-7-18(20)24(30)31/h2-13H,1H3,(H,28,29)(H,30,31)
InChIKeyFTZXROVOCGIXGW-UHFFFAOYSA-N
MW476.87 g/mol
LogP4.81
Rot. Bonds7

About 2-[[3-[3-(2-chlorobenzoyl)oxy-4-methoxyphenyl]-2-cyanoprop-2-enoyl]amino]benzoic acid

2-[[3-[3-(2-chlorobenzoyl)oxy-4-methoxyphenyl]-2-cyanoprop-2-enoyl]amino]benzoic acid (PubChem CID 5004087) has the molecular formula C25H17ClN2O6 and a molecular weight of 476.87 g/mol. Its IUPAC name is 2-[[3-[3-(2-chlorobenzoyl)oxy-4-methoxyphenyl]-2-cyanoprop-2-enoyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[3-[3-(2-chlorobenzoyl)oxy-4-methoxyphenyl]-2-cyanoprop-2-enoyl]amino]benzoic acid
PubChem CID5004087
Molecular FormulaC25H17ClN2O6
Molecular Weight476.87 g/mol
Exact Mass476.08
IUPAC Name2-[[3-[3-(2-chlorobenzoyl)oxy-4-methoxyphenyl]-2-cyanoprop-2-enoyl]amino]benzoic acid
SMILESCOc1ccc(C=C(C#N)C(=O)Nc2ccccc2C(=O)O)cc1OC(=O)c1ccccc1Cl
InChIInChI=1S/C25H17ClN2O6/c1-33-21-11-10-15(13-22(21)34-25(32)17-6-2-4-8-19(17)26)12-16(14-27)23(29)28-20-9-5-3-7-18(20)24(30)31/h2-13H,1H3,(H,28,29)(H,30,31)
InChIKeyFTZXROVOCGIXGW-UHFFFAOYSA-N
XLogP4.81
TPSA125.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.87
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(E)-N-(2-chlorophenyl)-2-cyano-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide
CID 9333975
[5-[(Z)-2-cyano-3-(3,5-dichloroanilino)-3-oxoprop-1-enyl]-2-methoxyphenyl] naphthalene-1-carboxylate
CID 2350251
(E)-N-(2-aminophenyl)-2-cyano-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 24766984
[4-[2-cyano-3-[(5-ethylsulfonyl-1,3,4-thiadiazol-2-yl)amino]-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-chlorobenzoate
CID 171332954
(E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(3-ethoxy-4-methoxyphenyl)prop-2-enamide
CID 7768843
2-[[(E)-2-cyano-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]amino]benzamide
CID 19172858
[4-[(E)-3-(2-chloro-5-nitroanilino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] benzoate
CID 17255180
(Z)-2-cyano-N-(2,3-dichlorophenyl)-3-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enamide
CID 124534516
3-(4-chlorophenyl)-2-cyano-N-(2-methoxyphenyl)prop-2-enamide
CID 3254379
(E)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyano-3-(4-methoxy-3-methylphenyl)prop-2-enamide
CID 24582706
2-[[(E)-2-cyano-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]benzamide
CID 19172260
ethyl 2-[[(Z)-3-(4-butoxy-3-methoxyphenyl)-2-cyanoprop-2-enoyl]amino]benzoate
CID 2130624

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[3-(2-chlorobenzoyl)oxy-4-methoxyphenyl]-2-cyanoprop-2-enoyl]amino]benzoic acid?
The IUPAC name of 2-[[3-[3-(2-chlorobenzoyl)oxy-4-methoxyphenyl]-2-cyanoprop-2-enoyl]amino]benzoic acid (CID 5004087) is 2-[[3-[3-(2-chlorobenzoyl)oxy-4-methoxyphenyl]-2-cyanoprop-2-enoyl]amino]benzoic acid.
What is the SMILES notation for 2-[[3-[3-(2-chlorobenzoyl)oxy-4-methoxyphenyl]-2-cyanoprop-2-enoyl]amino]benzoic acid?
The canonical SMILES for 2-[[3-[3-(2-chlorobenzoyl)oxy-4-methoxyphenyl]-2-cyanoprop-2-enoyl]amino]benzoic acid is COc1ccc(C=C(C#N)C(=O)Nc2ccccc2C(=O)O)cc1OC(=O)c1ccccc1Cl.
What is the InChIKey of 2-[[3-[3-(2-chlorobenzoyl)oxy-4-methoxyphenyl]-2-cyanoprop-2-enoyl]amino]benzoic acid?
The InChIKey is FTZXROVOCGIXGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17ClN2O6/c1-33-21-11-10-15(13-22(21)34-25(32)17-6-2-4-8-19(17)26)12-16(14-27)23(29)28-20-9-5-3-7-18(20)24(30)31/h2-13H,1H3,(H,28,29)(H,30,31).
What are the key properties of 2-[[3-[3-(2-chlorobenzoyl)oxy-4-methoxyphenyl]-2-cyanoprop-2-enoyl]amino]benzoic acid?
2-[[3-[3-(2-chlorobenzoyl)oxy-4-methoxyphenyl]-2-cyanoprop-2-enoyl]amino]benzoic acid has a molecular weight of 476.87 g/mol, XLogP of 4.81, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[3-(2-chlorobenzoyl)oxy-4-methoxyphenyl]-2-cyanoprop-2-enoyl]amino]benzoic acid is sourced from PubChem (CID 5004087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).