3-[4-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]phenyl]propanoic acid

C19H19NO5 — CID 155521354

IUPAC3-[4-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]phenyl]propanoic acid
SMILESCOc1cc(/C=C/C(=O)Nc2ccc(CCC(=O)O)cc2)ccc1O
InChIInChI=1S/C19H19NO5/c1-25-17-12-14(4-9-16(17)21)5-10-18(22)20-15-7-2-13(3-8-15)6-11-19(23)24/h2-5,7-10,12,21H,6,11H2,1H3,(H,20,22)(H,23,24)/b10-5+
InChIKeyLRVHICYAAHHJJL-BJMVGYQFSA-N
MW341.36 g/mol
LogP3.07
Rot. Bonds7

About 3-[4-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]phenyl]propanoic acid

3-[4-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]phenyl]propanoic acid (PubChem CID 155521354) has the molecular formula C19H19NO5 and a molecular weight of 341.36 g/mol. Its IUPAC name is 3-[4-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]phenyl]propanoic acid
PubChem CID155521354
Molecular FormulaC19H19NO5
Molecular Weight341.36 g/mol
Exact Mass341.13
IUPAC Name3-[4-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]phenyl]propanoic acid
SMILESCOc1cc(/C=C/C(=O)Nc2ccc(CCC(=O)O)cc2)ccc1O
InChIInChI=1S/C19H19NO5/c1-25-17-12-14(4-9-16(17)21)5-10-18(22)20-15-7-2-13(3-8-15)6-11-19(23)24/h2-5,7-10,12,21H,6,11H2,1H3,(H,20,22)(H,23,24)/b10-5+
InChIKeyLRVHICYAAHHJJL-BJMVGYQFSA-N
XLogP3.07
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.36
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[4-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]phenyl]propanoic acid with MolForge

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Related Compounds

(E)-1-(4-hydroxy-3-methoxyphenyl)-5-phenylpent-1-en-3-one
CID 11550934
1-(4-hydroxy-3-methoxyphenyl)-5-phenylpent-1-en-3-one
CID 54335344
3-[4-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]propanoic acid
CID 10568068
3-[4-[[(E)-3-[5-(hydroxymethyl)-2-methoxyphenyl]prop-2-enoyl]amino]phenyl]propanoic acid
CID 21037054
(4Z,6E)-5-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-4,6-dien-3-one
CID 5372374
(E)-3-(4-hydroxy-3-methoxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide
CID 5280537
(E)-1-(3,4-dihydroxyphenyl)-5-(4-hydroxy-3-methoxyphenyl)pent-1-en-3-one
CID 71681706
2-[4-[[(E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoyl]amino]phenyl]acetic acid
CID 45346201
(E)-3-(4-hydroxy-3-methoxyphenyl)-N-[2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]ethyl]prop-2-enamide
CID 23625459
benzene;(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 174945129
(E)-N-(3-chlorophenyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide
CID 90682051
(Z)-N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide
CID 158723179

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]phenyl]propanoic acid?
The IUPAC name of 3-[4-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]phenyl]propanoic acid (CID 155521354) is 3-[4-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]phenyl]propanoic acid is COc1cc(/C=C/C(=O)Nc2ccc(CCC(=O)O)cc2)ccc1O.
What is the InChIKey of 3-[4-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]phenyl]propanoic acid?
The InChIKey is LRVHICYAAHHJJL-BJMVGYQFSA-N. The full InChI is InChI=1S/C19H19NO5/c1-25-17-12-14(4-9-16(17)21)5-10-18(22)20-15-7-2-13(3-8-15)6-11-19(23)24/h2-5,7-10,12,21H,6,11H2,1H3,(H,20,22)(H,23,24)/b10-5+.
What are the key properties of 3-[4-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]phenyl]propanoic acid?
3-[4-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]phenyl]propanoic acid has a molecular weight of 341.36 g/mol, XLogP of 3.07, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]phenyl]propanoic acid is sourced from PubChem (CID 155521354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).