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

C19H19NO4 — CID 10568068

IUPAC3-[4-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]propanoic acid
SMILESCOc1ccccc1/C=C/C(=O)Nc1ccc(CCC(=O)O)cc1
InChIInChI=1S/C19H19NO4/c1-24-17-5-3-2-4-15(17)9-12-18(21)20-16-10-6-14(7-11-16)8-13-19(22)23/h2-7,9-12H,8,13H2,1H3,(H,20,21)(H,22,23)/b12-9+
InChIKeyMWUVZBCEUBZYGJ-FMIVXFBMSA-N
MW325.36 g/mol
LogP3.36
Rot. Bonds7

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

3-[4-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]propanoic acid (PubChem CID 10568068) has the molecular formula C19H19NO4 and a molecular weight of 325.36 g/mol. Its IUPAC name is 3-[4-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]propanoic acid
PubChem CID10568068
Molecular FormulaC19H19NO4
Molecular Weight325.36 g/mol
Exact Mass325.13
IUPAC Name3-[4-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]propanoic acid
SMILESCOc1ccccc1/C=C/C(=O)Nc1ccc(CCC(=O)O)cc1
InChIInChI=1S/C19H19NO4/c1-24-17-5-3-2-4-15(17)9-12-18(21)20-16-10-6-14(7-11-16)8-13-19(22)23/h2-7,9-12H,8,13H2,1H3,(H,20,21)(H,22,23)/b12-9+
InChIKeyMWUVZBCEUBZYGJ-FMIVXFBMSA-N
XLogP3.36
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 53.36
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

3-[4-[[(E)-3-[5-(hydroxymethyl)-2-methoxyphenyl]prop-2-enoyl]amino]phenyl]propanoic acid
CID 21037054
(E)-N-(4-iodophenyl)-3-(2-methoxyphenyl)prop-2-enamide
CID 1308180
3-[4-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]phenyl]propanoic acid
CID 155521354
(E)-3-(2-methoxyphenyl)-N-[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]prop-2-enamide
CID 108933915
(E)-3-(2-methoxyphenyl)-N-(4-prop-2-enoxyphenyl)prop-2-enamide
CID 6235261
ethyl 4-[3-(2-methoxyphenyl)prop-2-enoylamino]benzoate
CID 887040
(E)-N-(3,5-dimethoxyphenyl)-3-(2-methoxyphenyl)prop-2-enamide
CID 9096903
(E)-N-[4-(dipropylsulfamoyl)phenyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 6233289
tert-butyl N-[3-[4-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]anilino]-3-oxopropyl]carbamate
CID 108919953
4-tert-butyl-N-[4-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]benzamide
CID 17234965
5-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]-2-methylbenzoic acid
CID 17297353
(E)-3-(2-methoxyphenyl)-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 768479

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]propanoic acid?
The IUPAC name of 3-[4-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]propanoic acid (CID 10568068) is 3-[4-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]propanoic acid is COc1ccccc1/C=C/C(=O)Nc1ccc(CCC(=O)O)cc1.
What is the InChIKey of 3-[4-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]propanoic acid?
The InChIKey is MWUVZBCEUBZYGJ-FMIVXFBMSA-N. The full InChI is InChI=1S/C19H19NO4/c1-24-17-5-3-2-4-15(17)9-12-18(21)20-16-10-6-14(7-11-16)8-13-19(22)23/h2-7,9-12H,8,13H2,1H3,(H,20,21)(H,22,23)/b12-9+.
What are the key properties of 3-[4-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]propanoic acid?
3-[4-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]propanoic acid has a molecular weight of 325.36 g/mol, XLogP of 3.36, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]propanoic acid is sourced from PubChem (CID 10568068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).