5-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]-2-methylbenzoic acid

C18H17NO4 — CID 17297353

IUPAC5-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]-2-methylbenzoic acid
SMILESCOc1ccccc1/C=C/C(=O)Nc1ccc(C)c(C(=O)O)c1
InChIInChI=1S/C18H17NO4/c1-12-7-9-14(11-15(12)18(21)22)19-17(20)10-8-13-5-3-4-6-16(13)23-2/h3-11H,1-2H3,(H,19,20)(H,21,22)/b10-8+
InChIKeyQHWFCDBIIPSTCY-CSKARUKUSA-N
MW311.34 g/mol
LogP3.35
Rot. Bonds5

About 5-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]-2-methylbenzoic acid

5-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]-2-methylbenzoic acid (PubChem CID 17297353) has the molecular formula C18H17NO4 and a molecular weight of 311.34 g/mol. Its IUPAC name is 5-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]-2-methylbenzoic acid.

Molecular Properties

Compound Name5-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]-2-methylbenzoic acid
PubChem CID17297353
Molecular FormulaC18H17NO4
Molecular Weight311.34 g/mol
Exact Mass311.12
IUPAC Name5-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]-2-methylbenzoic acid
SMILESCOc1ccccc1/C=C/C(=O)Nc1ccc(C)c(C(=O)O)c1
InChIInChI=1S/C18H17NO4/c1-12-7-9-14(11-15(12)18(21)22)19-17(20)10-8-13-5-3-4-6-16(13)23-2/h3-11H,1-2H3,(H,19,20)(H,21,22)/b10-8+
InChIKeyQHWFCDBIIPSTCY-CSKARUKUSA-N
XLogP3.35
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 53.35
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-(3,5-dimethoxyphenyl)-3-(2-methoxyphenyl)prop-2-enamide
CID 9096903
2-[[3-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]benzoyl]amino]benzoic acid
CID 9321006
(E)-N-(4-iodophenyl)-3-(2-methoxyphenyl)prop-2-enamide
CID 1308180
N-[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 3982456
(E)-3-(2-methoxyphenyl)-N-(2,4,6-trimethylphenyl)prop-2-enamide
CID 966729
(E)-N-(5-acetamido-2-methoxyphenyl)-3-(2-methoxyphenyl)prop-2-enamide
CID 26243278
(E)-N-(3-chloro-4-methylphenyl)-3-(3-methoxy-2-phenylmethoxyphenyl)prop-2-enamide
CID 51057812
3-[4-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]propanoic acid
CID 10568068
ethyl 4-[3-(2-methoxyphenyl)prop-2-enoylamino]benzoate
CID 887040
(E)-N-(3-cyanophenyl)-3-(2-methoxyphenyl)prop-2-enamide
CID 2707623
(E)-N-[3-methoxy-4-(2-oxopyrrolidin-1-yl)phenyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 51317965
3-(5-bromo-2-methoxyphenyl)-N-phenylprop-2-enamide
CID 4989613

Frequently Asked Questions

What is the IUPAC name of 5-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]-2-methylbenzoic acid?
The IUPAC name of 5-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]-2-methylbenzoic acid (CID 17297353) is 5-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]-2-methylbenzoic acid.
What is the SMILES notation for 5-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]-2-methylbenzoic acid?
The canonical SMILES for 5-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]-2-methylbenzoic acid is COc1ccccc1/C=C/C(=O)Nc1ccc(C)c(C(=O)O)c1.
What is the InChIKey of 5-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]-2-methylbenzoic acid?
The InChIKey is QHWFCDBIIPSTCY-CSKARUKUSA-N. The full InChI is InChI=1S/C18H17NO4/c1-12-7-9-14(11-15(12)18(21)22)19-17(20)10-8-13-5-3-4-6-16(13)23-2/h3-11H,1-2H3,(H,19,20)(H,21,22)/b10-8+.
What are the key properties of 5-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]-2-methylbenzoic acid?
5-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]-2-methylbenzoic acid has a molecular weight of 311.34 g/mol, XLogP of 3.35, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]-2-methylbenzoic acid is sourced from PubChem (CID 17297353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).