3-[3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoylamino]benzoic acid

C19H17NO6 — CID 154343618

IUPAC3-[3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoylamino]benzoic acid
SMILESCOc1cc(C=CC(=O)Nc2cccc(C(=O)O)c2)ccc1OC(C)=O
InChIInChI=1S/C19H17NO6/c1-12(21)26-16-8-6-13(10-17(16)25-2)7-9-18(22)20-15-5-3-4-14(11-15)19(23)24/h3-11H,1-2H3,(H,20,22)(H,23,24)
InChIKeyUPKQLXOXFFQRBP-UHFFFAOYSA-N
MW355.35 g/mol
LogP2.97
Rot. Bonds6

About 3-[3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoylamino]benzoic acid

3-[3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoylamino]benzoic acid (PubChem CID 154343618) has the molecular formula C19H17NO6 and a molecular weight of 355.35 g/mol. Its IUPAC name is 3-[3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoylamino]benzoic acid.

Molecular Properties

Compound Name3-[3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoylamino]benzoic acid
PubChem CID154343618
Molecular FormulaC19H17NO6
Molecular Weight355.35 g/mol
Exact Mass355.11
IUPAC Name3-[3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoylamino]benzoic acid
SMILESCOc1cc(C=CC(=O)Nc2cccc(C(=O)O)c2)ccc1OC(C)=O
InChIInChI=1S/C19H17NO6/c1-12(21)26-16-8-6-13(10-17(16)25-2)7-9-18(22)20-15-5-3-4-14(11-15)19(23)24/h3-11H,1-2H3,(H,20,22)(H,23,24)
InChIKeyUPKQLXOXFFQRBP-UHFFFAOYSA-N
XLogP2.97
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.35
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[3-(4-tert-butylbenzoyl)phenyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 46772003
[5-[3-(3-fluoroanilino)-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate
CID 67337899
4-[3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]-4-hydroxy-2-oxobut-3-enoic acid
CID 157466142
[2-methoxy-4-[(E)-3-oxo-3-(4-sulfanylanilino)prop-1-enyl]phenyl] acetate
CID 129252363
(E)-3-[3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]-N-hydroxyprop-2-enamide
CID 88960787
3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-N-(2-methoxyethyl)benzamide
CID 17218973
3-[[(E)-3-(3-hydroxyphenyl)prop-2-enoyl]amino]benzoic acid
CID 11962227
[4-[2-acetamido-3-(3-acetylanilino)-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate
CID 1380442
3-[[(E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoyl]amino]benzamide
CID 51152920
3-[3-(3-fluoro-4-methoxyphenyl)prop-2-enoylamino]benzamide
CID 73391551
N-[(3-acetylphenyl)carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 5230619
(E)-3-(3,4-dimethoxyphenyl)-N-[3-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide
CID 135359720

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoylamino]benzoic acid?
The IUPAC name of 3-[3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoylamino]benzoic acid (CID 154343618) is 3-[3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoylamino]benzoic acid.
What is the SMILES notation for 3-[3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoylamino]benzoic acid?
The canonical SMILES for 3-[3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoylamino]benzoic acid is COc1cc(C=CC(=O)Nc2cccc(C(=O)O)c2)ccc1OC(C)=O.
What is the InChIKey of 3-[3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoylamino]benzoic acid?
The InChIKey is UPKQLXOXFFQRBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO6/c1-12(21)26-16-8-6-13(10-17(16)25-2)7-9-18(22)20-15-5-3-4-14(11-15)19(23)24/h3-11H,1-2H3,(H,20,22)(H,23,24).
What are the key properties of 3-[3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoylamino]benzoic acid?
3-[3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoylamino]benzoic acid has a molecular weight of 355.35 g/mol, XLogP of 2.97, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoylamino]benzoic acid is sourced from PubChem (CID 154343618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).