4-[[3-[(3-chlorophenyl)methylcarbamoyl]-7-methoxychromen-2-ylidene]amino]benzoic acid

C25H19ClN2O5 — CID 4072899

IUPAC4-[[3-[(3-chlorophenyl)methylcarbamoyl]-7-methoxychromen-2-ylidene]amino]benzoic acid
SMILESCOc1ccc2cc(C(=O)NCc3cccc(Cl)c3)/c(=N/c3ccc(C(=O)O)cc3)oc2c1
InChIInChI=1S/C25H19ClN2O5/c1-32-20-10-7-17-12-21(23(29)27-14-15-3-2-4-18(26)11-15)24(33-22(17)13-20)28-19-8-5-16(6-9-19)25(30)31/h2-13H,14H2,1H3,(H,27,29)(H,30,31)/b28-24-
InChIKeyVKEGGXUDYORHNK-COOPMVRXSA-N
MW462.89 g/mol
LogP4.96
Rot. Bonds6

About 4-[[3-[(3-chlorophenyl)methylcarbamoyl]-7-methoxychromen-2-ylidene]amino]benzoic acid

4-[[3-[(3-chlorophenyl)methylcarbamoyl]-7-methoxychromen-2-ylidene]amino]benzoic acid (PubChem CID 4072899) has the molecular formula C25H19ClN2O5 and a molecular weight of 462.89 g/mol. Its IUPAC name is 4-[[3-[(3-chlorophenyl)methylcarbamoyl]-7-methoxychromen-2-ylidene]amino]benzoic acid.

Molecular Properties

Compound Name4-[[3-[(3-chlorophenyl)methylcarbamoyl]-7-methoxychromen-2-ylidene]amino]benzoic acid
PubChem CID4072899
Molecular FormulaC25H19ClN2O5
Molecular Weight462.89 g/mol
Exact Mass462.10
IUPAC Name4-[[3-[(3-chlorophenyl)methylcarbamoyl]-7-methoxychromen-2-ylidene]amino]benzoic acid
SMILESCOc1ccc2cc(C(=O)NCc3cccc(Cl)c3)/c(=N/c3ccc(C(=O)O)cc3)oc2c1
InChIInChI=1S/C25H19ClN2O5/c1-32-20-10-7-17-12-21(23(29)27-14-15-3-2-4-18(26)11-15)24(33-22(17)13-20)28-19-8-5-16(6-9-19)25(30)31/h2-13H,14H2,1H3,(H,27,29)(H,30,31)/b28-24-
InChIKeyVKEGGXUDYORHNK-COOPMVRXSA-N
XLogP4.96
TPSA101.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.89
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[3-[(3-chlorophenyl)methylcarbamoyl]-8-ethoxychromen-2-ylidene]amino]benzoic acid
CID 4073080
4-[[7-methoxy-3-[[3-(trifluoromethyl)phenyl]carbamoyl]chromen-2-ylidene]amino]benzoic acid
CID 4078376
4-[[3-[(2-fluorophenyl)carbamoyl]-6-methoxychromen-2-ylidene]amino]benzoic acid
CID 23766700
N-[(3-chlorophenyl)methyl]-7-methoxy-4-oxochromene-2-carboxamide
CID 51998294
4-[(3-methoxyphenyl)methylcarbamoyl]benzoic acid
CID 61028664
7-methoxy-N-[(4-methoxyphenyl)methyl]-2-oxochromene-3-carboxamide
CID 5262259
[3-(benzylcarbamoyl)-2-oxochromen-7-yl] 3-methoxybenzoate
CID 19185467
6-chloro-N-(3-methoxyphenyl)-2-phenyliminochromene-3-carboxamide
CID 3577385
6-chloro-2-(4-methoxyphenyl)imino-N-[[(2S)-oxolan-2-yl]methyl]chromene-3-carboxamide
CID 95184892
1-N,3-N-bis[(3-chlorophenyl)methyl]-4-methoxybenzene-1,3-dicarboxamide
CID 71608078
4-methoxy-N-[[3-[[(4-methoxybenzoyl)amino]methyl]phenyl]methyl]benzamide
CID 4118576
2-(3-chloro-4-methylphenyl)imino-N-(4-methoxyphenyl)chromene-3-carboxamide
CID 51368049

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[(3-chlorophenyl)methylcarbamoyl]-7-methoxychromen-2-ylidene]amino]benzoic acid?
The IUPAC name of 4-[[3-[(3-chlorophenyl)methylcarbamoyl]-7-methoxychromen-2-ylidene]amino]benzoic acid (CID 4072899) is 4-[[3-[(3-chlorophenyl)methylcarbamoyl]-7-methoxychromen-2-ylidene]amino]benzoic acid.
What is the SMILES notation for 4-[[3-[(3-chlorophenyl)methylcarbamoyl]-7-methoxychromen-2-ylidene]amino]benzoic acid?
The canonical SMILES for 4-[[3-[(3-chlorophenyl)methylcarbamoyl]-7-methoxychromen-2-ylidene]amino]benzoic acid is COc1ccc2cc(C(=O)NCc3cccc(Cl)c3)/c(=N/c3ccc(C(=O)O)cc3)oc2c1.
What is the InChIKey of 4-[[3-[(3-chlorophenyl)methylcarbamoyl]-7-methoxychromen-2-ylidene]amino]benzoic acid?
The InChIKey is VKEGGXUDYORHNK-COOPMVRXSA-N. The full InChI is InChI=1S/C25H19ClN2O5/c1-32-20-10-7-17-12-21(23(29)27-14-15-3-2-4-18(26)11-15)24(33-22(17)13-20)28-19-8-5-16(6-9-19)25(30)31/h2-13H,14H2,1H3,(H,27,29)(H,30,31)/b28-24-.
What are the key properties of 4-[[3-[(3-chlorophenyl)methylcarbamoyl]-7-methoxychromen-2-ylidene]amino]benzoic acid?
4-[[3-[(3-chlorophenyl)methylcarbamoyl]-7-methoxychromen-2-ylidene]amino]benzoic acid has a molecular weight of 462.89 g/mol, XLogP of 4.96, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[(3-chlorophenyl)methylcarbamoyl]-7-methoxychromen-2-ylidene]amino]benzoic acid is sourced from PubChem (CID 4072899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).