4-[[3-[(3-chlorophenyl)methylcarbamoyl]-8-ethoxychromen-2-ylidene]amino]benzoic acid

C26H21ClN2O5 — CID 4073080

IUPAC4-[[3-[(3-chlorophenyl)methylcarbamoyl]-8-ethoxychromen-2-ylidene]amino]benzoic acid
SMILESCCOc1cccc2cc(C(=O)NCc3cccc(Cl)c3)/c(=N/c3ccc(C(=O)O)cc3)oc12
InChIInChI=1S/C26H21ClN2O5/c1-2-33-22-8-4-6-18-14-21(24(30)28-15-16-5-3-7-19(27)13-16)25(34-23(18)22)29-20-11-9-17(10-12-20)26(31)32/h3-14H,2,15H2,1H3,(H,28,30)(H,31,32)/b29-25-
InChIKeyKTRPBMDXNHKAKA-GNVQSUKOSA-N
MW476.92 g/mol
LogP5.35
Rot. Bonds7

About 4-[[3-[(3-chlorophenyl)methylcarbamoyl]-8-ethoxychromen-2-ylidene]amino]benzoic acid

4-[[3-[(3-chlorophenyl)methylcarbamoyl]-8-ethoxychromen-2-ylidene]amino]benzoic acid (PubChem CID 4073080) has the molecular formula C26H21ClN2O5 and a molecular weight of 476.92 g/mol. Its IUPAC name is 4-[[3-[(3-chlorophenyl)methylcarbamoyl]-8-ethoxychromen-2-ylidene]amino]benzoic acid.

Molecular Properties

Compound Name4-[[3-[(3-chlorophenyl)methylcarbamoyl]-8-ethoxychromen-2-ylidene]amino]benzoic acid
PubChem CID4073080
Molecular FormulaC26H21ClN2O5
Molecular Weight476.92 g/mol
Exact Mass476.11
IUPAC Name4-[[3-[(3-chlorophenyl)methylcarbamoyl]-8-ethoxychromen-2-ylidene]amino]benzoic acid
SMILESCCOc1cccc2cc(C(=O)NCc3cccc(Cl)c3)/c(=N/c3ccc(C(=O)O)cc3)oc12
InChIInChI=1S/C26H21ClN2O5/c1-2-33-22-8-4-6-18-14-21(24(30)28-15-16-5-3-7-19(27)13-16)25(34-23(18)22)29-20-11-9-17(10-12-20)26(31)32/h3-14H,2,15H2,1H3,(H,28,30)(H,31,32)/b29-25-
InChIKeyKTRPBMDXNHKAKA-GNVQSUKOSA-N
XLogP5.35
TPSA101.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.92
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[[3-[(3-chlorophenyl)methylcarbamoyl]-8-ethoxychromen-2-ylidene]amino]benzoic acid with MolForge

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Related Compounds

4-[[3-[(3-chlorophenyl)methylcarbamoyl]-7-methoxychromen-2-ylidene]amino]benzoic acid
CID 4072899
4-[[3-[(2,4-dimethoxyphenyl)carbamoyl]-8-ethoxychromen-2-ylidene]amino]benzoic acid
CID 4078537
2-(4-acetylphenyl)imino-8-ethoxychromene-3-carboxamide
CID 15991604
4-[[3-[(3,4-dimethoxyphenyl)carbamoyl]-8-ethoxychromen-2-ylidene]amino]benzoate
CID 4078534
N-[(3-chlorophenyl)methyl]-3-ethoxy-4-methoxybenzamide
CID 51158727
N'-(3-chlorobenzoyl)-8-ethoxy-2-oxochromene-3-carbohydrazide
CID 16645463
8-ethoxy-2-(3-methylphenyl)iminochromene-3-carboxamide
CID 4227887
2-(3,4-dimethylphenyl)imino-8-ethoxy-N-(1,3-thiazol-2-yl)chromene-3-carboxamide
CID 4050935
2-(4-chlorophenyl)imino-8-methoxychromene-3-carboxamide
CID 51366970
ethyl 4-[[8-methoxy-3-[[(2R)-oxolan-2-yl]methylcarbamoyl]chromen-2-ylidene]amino]benzoate
CID 95185035
ethyl 4-[[8-methoxy-3-[[(2S)-oxolan-2-yl]methylcarbamoyl]chromen-2-ylidene]amino]benzoate
CID 95185034
1-N,3-N-bis[(3-chlorophenyl)methyl]-4-methoxybenzene-1,3-dicarboxamide
CID 71608078

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[(3-chlorophenyl)methylcarbamoyl]-8-ethoxychromen-2-ylidene]amino]benzoic acid?
The IUPAC name of 4-[[3-[(3-chlorophenyl)methylcarbamoyl]-8-ethoxychromen-2-ylidene]amino]benzoic acid (CID 4073080) is 4-[[3-[(3-chlorophenyl)methylcarbamoyl]-8-ethoxychromen-2-ylidene]amino]benzoic acid.
What is the SMILES notation for 4-[[3-[(3-chlorophenyl)methylcarbamoyl]-8-ethoxychromen-2-ylidene]amino]benzoic acid?
The canonical SMILES for 4-[[3-[(3-chlorophenyl)methylcarbamoyl]-8-ethoxychromen-2-ylidene]amino]benzoic acid is CCOc1cccc2cc(C(=O)NCc3cccc(Cl)c3)/c(=N/c3ccc(C(=O)O)cc3)oc12.
What is the InChIKey of 4-[[3-[(3-chlorophenyl)methylcarbamoyl]-8-ethoxychromen-2-ylidene]amino]benzoic acid?
The InChIKey is KTRPBMDXNHKAKA-GNVQSUKOSA-N. The full InChI is InChI=1S/C26H21ClN2O5/c1-2-33-22-8-4-6-18-14-21(24(30)28-15-16-5-3-7-19(27)13-16)25(34-23(18)22)29-20-11-9-17(10-12-20)26(31)32/h3-14H,2,15H2,1H3,(H,28,30)(H,31,32)/b29-25-.
What are the key properties of 4-[[3-[(3-chlorophenyl)methylcarbamoyl]-8-ethoxychromen-2-ylidene]amino]benzoic acid?
4-[[3-[(3-chlorophenyl)methylcarbamoyl]-8-ethoxychromen-2-ylidene]amino]benzoic acid has a molecular weight of 476.92 g/mol, XLogP of 5.35, 7 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]-8-ethoxychromen-2-ylidene]amino]benzoic acid is sourced from PubChem (CID 4073080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).