(E)-2-(3-acetamido-4-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enoic acid

C21H23NO7 — CID 141130025

IUPAC(E)-2-(3-acetamido-4-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enoic acid
SMILESCOc1ccc(/C(=C\c2cc(OC)c(OC)c(OC)c2)C(=O)O)cc1NC(C)=O
InChIInChI=1S/C21H23NO7/c1-12(23)22-16-11-14(6-7-17(16)26-2)15(21(24)25)8-13-9-18(27-3)20(29-5)19(10-13)28-4/h6-11H,1-5H3,(H,22,23)(H,24,25)/b15-8+
InChIKeyWGOVKJRVTCKBQY-OVCLIPMQSA-N
MW401.42 g/mol
LogP3.30
Rot. Bonds8

About (E)-2-(3-acetamido-4-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enoic acid

(E)-2-(3-acetamido-4-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enoic acid (PubChem CID 141130025) has the molecular formula C21H23NO7 and a molecular weight of 401.42 g/mol. Its IUPAC name is (E)-2-(3-acetamido-4-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-(3-acetamido-4-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enoic acid
PubChem CID141130025
Molecular FormulaC21H23NO7
Molecular Weight401.42 g/mol
Exact Mass401.15
IUPAC Name(E)-2-(3-acetamido-4-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enoic acid
SMILESCOc1ccc(/C(=C\c2cc(OC)c(OC)c(OC)c2)C(=O)O)cc1NC(C)=O
InChIInChI=1S/C21H23NO7/c1-12(23)22-16-11-14(6-7-17(16)26-2)15(21(24)25)8-13-9-18(27-3)20(29-5)19(10-13)28-4/h6-11H,1-5H3,(H,22,23)(H,24,25)/b15-8+
InChIKeyWGOVKJRVTCKBQY-OVCLIPMQSA-N
XLogP3.30
TPSA103.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-acetamido-3-(3,4,5-trimethoxyphenyl)prop-2-enoic acid
CID 2740034
(E)-2-[(4-methylbenzoyl)amino]-3-(3,4,5-trimethoxyphenyl)prop-2-enoic acid
CID 2282303
(Z)-3-(3-chloro-4,5-dimethoxyphenyl)-2-(4-ethylphenyl)prop-2-enoic acid
CID 112720011
(Z)-2-(4-methoxy-3-methylphenyl)-3-pyridin-4-ylprop-2-enoic acid
CID 83956035
(E)-N-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 155816075
(E)-3-[4-(dimethylcarbamothioyloxy)-3-methoxyphenyl]-2-(3,4,5-trimethoxyphenyl)prop-2-enoic acid
CID 71767045
3-[[(Z)-2-[(2-bromobenzoyl)amino]-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]-4-methoxybenzoic acid
CID 19057445
N-(5-carbamoyl-2-methoxyphenyl)-3,4,5-trimethoxybenzamide
CID 55783058
(Z)-3-(4-bromophenyl)-2-(3,4-dimethoxyphenyl)prop-2-enoic acid
CID 1265001
3-(4-ethoxy-3-hydroxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enoic acid
CID 175352669
(E)-3-(4-acetamido-3-methoxyphenyl)-2-methylprop-2-enoic acid
CID 70408340
(Z)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-(3-hydroxyphenyl)prop-2-enoic acid
CID 83950818

Frequently Asked Questions

What is the IUPAC name of (E)-2-(3-acetamido-4-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enoic acid?
The IUPAC name of (E)-2-(3-acetamido-4-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enoic acid (CID 141130025) is (E)-2-(3-acetamido-4-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-2-(3-acetamido-4-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enoic acid?
The canonical SMILES for (E)-2-(3-acetamido-4-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enoic acid is COc1ccc(/C(=C\c2cc(OC)c(OC)c(OC)c2)C(=O)O)cc1NC(C)=O.
What is the InChIKey of (E)-2-(3-acetamido-4-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enoic acid?
The InChIKey is WGOVKJRVTCKBQY-OVCLIPMQSA-N. The full InChI is InChI=1S/C21H23NO7/c1-12(23)22-16-11-14(6-7-17(16)26-2)15(21(24)25)8-13-9-18(27-3)20(29-5)19(10-13)28-4/h6-11H,1-5H3,(H,22,23)(H,24,25)/b15-8+.
What are the key properties of (E)-2-(3-acetamido-4-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enoic acid?
(E)-2-(3-acetamido-4-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enoic acid has a molecular weight of 401.42 g/mol, XLogP of 3.30, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(3-acetamido-4-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 141130025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).