3-[[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]amino]-4-methoxybenzoic acid

C20H21NO6 — CID 28686572

IUPAC3-[[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]amino]-4-methoxybenzoic acid
SMILESCCOc1ccc(/C=C/C(=O)Nc2cc(C(=O)O)ccc2OC)cc1OC
InChIInChI=1S/C20H21NO6/c1-4-27-17-8-5-13(11-18(17)26-3)6-10-19(22)21-15-12-14(20(23)24)7-9-16(15)25-2/h5-12H,4H2,1-3H3,(H,21,22)(H,23,24)/b10-6+
InChIKeyVEESPQOZJPZTST-UXBLZVDNSA-N
MW371.39 g/mol
LogP3.45
Rot. Bonds8

About 3-[[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]amino]-4-methoxybenzoic acid

3-[[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]amino]-4-methoxybenzoic acid (PubChem CID 28686572) has the molecular formula C20H21NO6 and a molecular weight of 371.39 g/mol. Its IUPAC name is 3-[[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]amino]-4-methoxybenzoic acid.

Molecular Properties

Compound Name3-[[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]amino]-4-methoxybenzoic acid
PubChem CID28686572
Molecular FormulaC20H21NO6
Molecular Weight371.39 g/mol
Exact Mass371.14
IUPAC Name3-[[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]amino]-4-methoxybenzoic acid
SMILESCCOc1ccc(/C=C/C(=O)Nc2cc(C(=O)O)ccc2OC)cc1OC
InChIInChI=1S/C20H21NO6/c1-4-27-17-8-5-13(11-18(17)26-3)6-10-19(22)21-15-12-14(20(23)24)7-9-16(15)25-2/h5-12H,4H2,1-3H3,(H,21,22)(H,23,24)/b10-6+
InChIKeyVEESPQOZJPZTST-UXBLZVDNSA-N
XLogP3.45
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[[(E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoyl]amino]-3-methylbenzoic acid
CID 45383023
N-[2,5-diethoxy-4-[[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]amino]phenyl]benzamide
CID 19185153
3-(3,4-diethoxyphenyl)-N-(2-methoxyphenyl)prop-2-enamide
CID 732806
(E)-N-(5-cyano-2-methoxyphenyl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 49183329
methyl 4-[[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]amino]-3-methylbenzoate
CID 35249748
4-[3-(4-ethoxy-3-methoxyphenyl)prop-2-enoylamino]benzamide
CID 719545
N-(2-chlorophenyl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 5073679
3-[3-(4-ethoxy-3-methoxyphenyl)prop-2-enoylamino]-4-piperidin-1-ylbenzamide
CID 55553963
3-[[(E)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoyl]amino]-4-hydroxybenzoic acid
CID 108753921
3-(4-hexoxy-3-methoxyphenyl)-N-(2-methoxy-5-methylphenyl)prop-2-enamide
CID 3271455
(E)-N-(4-aminophenyl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 28854464
N-(2,6-diethylphenyl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 1189011

Frequently Asked Questions

What is the IUPAC name of 3-[[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]amino]-4-methoxybenzoic acid?
The IUPAC name of 3-[[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]amino]-4-methoxybenzoic acid (CID 28686572) is 3-[[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]amino]-4-methoxybenzoic acid.
What is the SMILES notation for 3-[[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]amino]-4-methoxybenzoic acid?
The canonical SMILES for 3-[[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]amino]-4-methoxybenzoic acid is CCOc1ccc(/C=C/C(=O)Nc2cc(C(=O)O)ccc2OC)cc1OC.
What is the InChIKey of 3-[[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]amino]-4-methoxybenzoic acid?
The InChIKey is VEESPQOZJPZTST-UXBLZVDNSA-N. The full InChI is InChI=1S/C20H21NO6/c1-4-27-17-8-5-13(11-18(17)26-3)6-10-19(22)21-15-12-14(20(23)24)7-9-16(15)25-2/h5-12H,4H2,1-3H3,(H,21,22)(H,23,24)/b10-6+.
What are the key properties of 3-[[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]amino]-4-methoxybenzoic acid?
3-[[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]amino]-4-methoxybenzoic acid has a molecular weight of 371.39 g/mol, XLogP of 3.45, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]amino]-4-methoxybenzoic acid is sourced from PubChem (CID 28686572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).