3-[[(E)-3-(2-methyl-2H-chromen-3-yl)prop-2-enoyl]amino]benzoic acid

C20H17NO4 — CID 6126643

IUPAC3-[[(E)-3-(2-methyl-2H-chromen-3-yl)prop-2-enoyl]amino]benzoic acid
SMILESCC1Oc2ccccc2C=C1/C=C/C(=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C20H17NO4/c1-13-14(11-15-5-2-3-8-18(15)25-13)9-10-19(22)21-17-7-4-6-16(12-17)20(23)24/h2-13H,1H3,(H,21,22)(H,23,24)/b10-9+
InChIKeyPAHBEPRMYWOPSW-MDZDMXLPSA-N
MW335.36 g/mol
LogP3.74
Rot. Bonds4

About 3-[[(E)-3-(2-methyl-2H-chromen-3-yl)prop-2-enoyl]amino]benzoic acid

3-[[(E)-3-(2-methyl-2H-chromen-3-yl)prop-2-enoyl]amino]benzoic acid (PubChem CID 6126643) has the molecular formula C20H17NO4 and a molecular weight of 335.36 g/mol. Its IUPAC name is 3-[[(E)-3-(2-methyl-2H-chromen-3-yl)prop-2-enoyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[(E)-3-(2-methyl-2H-chromen-3-yl)prop-2-enoyl]amino]benzoic acid
PubChem CID6126643
Molecular FormulaC20H17NO4
Molecular Weight335.36 g/mol
Exact Mass335.12
IUPAC Name3-[[(E)-3-(2-methyl-2H-chromen-3-yl)prop-2-enoyl]amino]benzoic acid
SMILESCC1Oc2ccccc2C=C1/C=C/C(=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C20H17NO4/c1-13-14(11-15-5-2-3-8-18(15)25-13)9-10-19(22)21-17-7-4-6-16(12-17)20(23)24/h2-13H,1H3,(H,21,22)(H,23,24)/b10-9+
InChIKeyPAHBEPRMYWOPSW-MDZDMXLPSA-N
XLogP3.74
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(4-fluorophenyl)-3-(2-methyl-2H-chromen-3-yl)prop-2-enamide
CID 6126693
3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]benzoic acid
CID 748204
3-[[(E)-3-(3-hydroxyphenyl)prop-2-enoyl]amino]benzoic acid
CID 11962227
(2S)-2-methyl-2H-chromene-3-carbaldehyde
CID 907603
(E)-3-phenyl-N-[3-[(E)-3-phenylprop-2-enoyl]phenyl]prop-2-enamide
CID 5286756
methyl 3-[[(E)-3-phenylprop-2-enoyl]amino]benzoate
CID 732141
3-[[(E)-3-(4-pentylphenyl)prop-2-enoyl]amino]benzoic acid
CID 164614216
(E)-N-(3-acetylphenyl)-3-(2-bromophenyl)prop-2-enamide
CID 34830510
(E)-3-(2H-chromen-3-yl)-N-(3-methoxyphenyl)prop-2-enamide
CID 7465050
(E)-N-(3-chlorophenyl)-3-(2H-chromen-3-yl)prop-2-enamide
CID 7465060
N-methyl-3-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]-N-phenylbenzamide
CID 17227789
3-[3-(3-nitrophenyl)prop-2-enoylamino]benzoic acid
CID 54024804

Frequently Asked Questions

What is the IUPAC name of 3-[[(E)-3-(2-methyl-2H-chromen-3-yl)prop-2-enoyl]amino]benzoic acid?
The IUPAC name of 3-[[(E)-3-(2-methyl-2H-chromen-3-yl)prop-2-enoyl]amino]benzoic acid (CID 6126643) is 3-[[(E)-3-(2-methyl-2H-chromen-3-yl)prop-2-enoyl]amino]benzoic acid.
What is the SMILES notation for 3-[[(E)-3-(2-methyl-2H-chromen-3-yl)prop-2-enoyl]amino]benzoic acid?
The canonical SMILES for 3-[[(E)-3-(2-methyl-2H-chromen-3-yl)prop-2-enoyl]amino]benzoic acid is CC1Oc2ccccc2C=C1/C=C/C(=O)Nc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[(E)-3-(2-methyl-2H-chromen-3-yl)prop-2-enoyl]amino]benzoic acid?
The InChIKey is PAHBEPRMYWOPSW-MDZDMXLPSA-N. The full InChI is InChI=1S/C20H17NO4/c1-13-14(11-15-5-2-3-8-18(15)25-13)9-10-19(22)21-17-7-4-6-16(12-17)20(23)24/h2-13H,1H3,(H,21,22)(H,23,24)/b10-9+.
What are the key properties of 3-[[(E)-3-(2-methyl-2H-chromen-3-yl)prop-2-enoyl]amino]benzoic acid?
3-[[(E)-3-(2-methyl-2H-chromen-3-yl)prop-2-enoyl]amino]benzoic acid has a molecular weight of 335.36 g/mol, XLogP of 3.74, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(E)-3-(2-methyl-2H-chromen-3-yl)prop-2-enoyl]amino]benzoic acid is sourced from PubChem (CID 6126643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).