(E)-3-[4-(3-phenylpropanoylamino)phenyl]prop-2-enoic acid

C18H17NO3 — CID 45387481

IUPAC(E)-3-[4-(3-phenylpropanoylamino)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(NC(=O)CCc2ccccc2)cc1
InChIInChI=1S/C18H17NO3/c20-17(12-8-14-4-2-1-3-5-14)19-16-10-6-15(7-11-16)9-13-18(21)22/h1-7,9-11,13H,8,12H2,(H,19,20)(H,21,22)/b13-9+
InChIKeyNGPWLJROEAWBOI-UKTHLTGXSA-N
MW295.34 g/mol
LogP3.36
Rot. Bonds6

About (E)-3-[4-(3-phenylpropanoylamino)phenyl]prop-2-enoic acid

(E)-3-[4-(3-phenylpropanoylamino)phenyl]prop-2-enoic acid (PubChem CID 45387481) has the molecular formula C18H17NO3 and a molecular weight of 295.34 g/mol. Its IUPAC name is (E)-3-[4-(3-phenylpropanoylamino)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-(3-phenylpropanoylamino)phenyl]prop-2-enoic acid
PubChem CID45387481
Molecular FormulaC18H17NO3
Molecular Weight295.34 g/mol
Exact Mass295.12
IUPAC Name(E)-3-[4-(3-phenylpropanoylamino)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(NC(=O)CCc2ccccc2)cc1
InChIInChI=1S/C18H17NO3/c20-17(12-8-14-4-2-1-3-5-14)19-16-10-6-15(7-11-16)9-13-18(21)22/h1-7,9-11,13H,8,12H2,(H,19,20)(H,21,22)/b13-9+
InChIKeyNGPWLJROEAWBOI-UKTHLTGXSA-N
XLogP3.36
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N,N'-bis[4-(3-phenylpropanoylamino)phenyl]pentanediamide
CID 17233797
N-[4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]phenyl]-3-phenylpropanamide
CID 17233523
5-[4-[(E)-2-carboxyethenyl]anilino]-5-oxopentanoic acid
CID 155177048
3-phenyl-N-[4-(phenylcarbamoylamino)phenyl]propanamide
CID 17233492
N-(4-hydroxyphenyl)-3-phenylpropanamide
CID 836055
3-phenylpropanoic acid;(E)-3-phenylprop-2-enoic acid
CID 175391892
3-[4-(6-oxoheptanoylamino)phenyl]prop-2-enoic acid
CID 54350030
(Z)-3-[4-(pent-4-enoylamino)phenyl]prop-2-enoic acid
CID 129407556
N-[4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamothioylamino]phenyl]-3-phenylpropanamide
CID 17233696
4-(3-phenylpropanoylamino)benzoic acid
CID 10492186
N-(4-methylphenyl)-3-phenylpropanamide
CID 778861
3-[4-(decanoylamino)phenyl]prop-2-enoic acid
CID 70242495

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(3-phenylpropanoylamino)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-(3-phenylpropanoylamino)phenyl]prop-2-enoic acid (CID 45387481) is (E)-3-[4-(3-phenylpropanoylamino)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-(3-phenylpropanoylamino)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-(3-phenylpropanoylamino)phenyl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(NC(=O)CCc2ccccc2)cc1.
What is the InChIKey of (E)-3-[4-(3-phenylpropanoylamino)phenyl]prop-2-enoic acid?
The InChIKey is NGPWLJROEAWBOI-UKTHLTGXSA-N. The full InChI is InChI=1S/C18H17NO3/c20-17(12-8-14-4-2-1-3-5-14)19-16-10-6-15(7-11-16)9-13-18(21)22/h1-7,9-11,13H,8,12H2,(H,19,20)(H,21,22)/b13-9+.
What are the key properties of (E)-3-[4-(3-phenylpropanoylamino)phenyl]prop-2-enoic acid?
(E)-3-[4-(3-phenylpropanoylamino)phenyl]prop-2-enoic acid has a molecular weight of 295.34 g/mol, XLogP of 3.36, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(3-phenylpropanoylamino)phenyl]prop-2-enoic acid is sourced from PubChem (CID 45387481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).