4-[[3-[(2,4-dimethoxyphenyl)carbamoyl]-8-ethoxychromen-2-ylidene]amino]benzoic acid

C27H24N2O7 — CID 4078537

IUPAC4-[[3-[(2,4-dimethoxyphenyl)carbamoyl]-8-ethoxychromen-2-ylidene]amino]benzoic acid
SMILESCCOc1cccc2cc(C(=O)Nc3ccc(OC)cc3OC)/c(=N/c3ccc(C(=O)O)cc3)oc12
InChIInChI=1S/C27H24N2O7/c1-4-35-22-7-5-6-17-14-20(25(30)29-21-13-12-19(33-2)15-23(21)34-3)26(36-24(17)22)28-18-10-8-16(9-11-18)27(31)32/h5-15H,4H2,1-3H3,(H,29,30)(H,31,32)/b28-26-
InChIKeyOJRZRUCUIUMBRT-SGEDCAFJSA-N
MW488.50 g/mol
LogP5.03
Rot. Bonds8

About 4-[[3-[(2,4-dimethoxyphenyl)carbamoyl]-8-ethoxychromen-2-ylidene]amino]benzoic acid

4-[[3-[(2,4-dimethoxyphenyl)carbamoyl]-8-ethoxychromen-2-ylidene]amino]benzoic acid (PubChem CID 4078537) has the molecular formula C27H24N2O7 and a molecular weight of 488.50 g/mol. Its IUPAC name is 4-[[3-[(2,4-dimethoxyphenyl)carbamoyl]-8-ethoxychromen-2-ylidene]amino]benzoic acid.

Molecular Properties

Compound Name4-[[3-[(2,4-dimethoxyphenyl)carbamoyl]-8-ethoxychromen-2-ylidene]amino]benzoic acid
PubChem CID4078537
Molecular FormulaC27H24N2O7
Molecular Weight488.50 g/mol
Exact Mass488.16
IUPAC Name4-[[3-[(2,4-dimethoxyphenyl)carbamoyl]-8-ethoxychromen-2-ylidene]amino]benzoic acid
SMILESCCOc1cccc2cc(C(=O)Nc3ccc(OC)cc3OC)/c(=N/c3ccc(C(=O)O)cc3)oc12
InChIInChI=1S/C27H24N2O7/c1-4-35-22-7-5-6-17-14-20(25(30)29-21-13-12-19(33-2)15-23(21)34-3)26(36-24(17)22)28-18-10-8-16(9-11-18)27(31)32/h5-15H,4H2,1-3H3,(H,29,30)(H,31,32)/b28-26-
InChIKeyOJRZRUCUIUMBRT-SGEDCAFJSA-N
XLogP5.03
TPSA119.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.50
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[[3-[(2,4-dimethoxyphenyl)carbamoyl]-8-ethoxychromen-2-ylidene]amino]benzoic acid with MolForge

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Related Compounds

4-[[3-[(3,4-dimethoxyphenyl)carbamoyl]-8-ethoxychromen-2-ylidene]amino]benzoate
CID 4078534
4-[[3-[(3-chlorophenyl)methylcarbamoyl]-8-ethoxychromen-2-ylidene]amino]benzoic acid
CID 4073080
4-[[3-[(2-fluorophenyl)carbamoyl]-8-methoxychromen-2-ylidene]amino]benzoate
CID 4068461
2-(4-acetylphenyl)imino-8-ethoxychromene-3-carboxamide
CID 15991604
4-[[3-[(2-fluorophenyl)carbamoyl]-6-methoxychromen-2-ylidene]amino]benzoic acid
CID 23766700
2-(3,4-dimethylphenyl)imino-8-ethoxy-N-(1,3-thiazol-2-yl)chromene-3-carboxamide
CID 4050935
8-methoxy-2-(3-methoxyphenyl)imino-N-(6-methyl-2-pyridinyl)chromene-3-carboxamide
CID 51367581
8-ethoxy-2-imino-N-(2-methoxyphenyl)chromene-3-carboxamide
CID 19573961
2-(2,4-dimethoxyphenyl)imino-8-methoxy-N-(6-methyl-2-pyridinyl)chromene-3-carboxamide
CID 51367582
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
N-acetyl-2-(4-bromophenyl)imino-8-methoxychromene-3-carboxamide
CID 3885953

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[(2,4-dimethoxyphenyl)carbamoyl]-8-ethoxychromen-2-ylidene]amino]benzoic acid?
The IUPAC name of 4-[[3-[(2,4-dimethoxyphenyl)carbamoyl]-8-ethoxychromen-2-ylidene]amino]benzoic acid (CID 4078537) is 4-[[3-[(2,4-dimethoxyphenyl)carbamoyl]-8-ethoxychromen-2-ylidene]amino]benzoic acid.
What is the SMILES notation for 4-[[3-[(2,4-dimethoxyphenyl)carbamoyl]-8-ethoxychromen-2-ylidene]amino]benzoic acid?
The canonical SMILES for 4-[[3-[(2,4-dimethoxyphenyl)carbamoyl]-8-ethoxychromen-2-ylidene]amino]benzoic acid is CCOc1cccc2cc(C(=O)Nc3ccc(OC)cc3OC)/c(=N/c3ccc(C(=O)O)cc3)oc12.
What is the InChIKey of 4-[[3-[(2,4-dimethoxyphenyl)carbamoyl]-8-ethoxychromen-2-ylidene]amino]benzoic acid?
The InChIKey is OJRZRUCUIUMBRT-SGEDCAFJSA-N. The full InChI is InChI=1S/C27H24N2O7/c1-4-35-22-7-5-6-17-14-20(25(30)29-21-13-12-19(33-2)15-23(21)34-3)26(36-24(17)22)28-18-10-8-16(9-11-18)27(31)32/h5-15H,4H2,1-3H3,(H,29,30)(H,31,32)/b28-26-.
What are the key properties of 4-[[3-[(2,4-dimethoxyphenyl)carbamoyl]-8-ethoxychromen-2-ylidene]amino]benzoic acid?
4-[[3-[(2,4-dimethoxyphenyl)carbamoyl]-8-ethoxychromen-2-ylidene]amino]benzoic acid has a molecular weight of 488.50 g/mol, XLogP of 5.03, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[(2,4-dimethoxyphenyl)carbamoyl]-8-ethoxychromen-2-ylidene]amino]benzoic acid is sourced from PubChem (CID 4078537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).