(E)-3-(3-phenyl-2H-pyridin-3-yl)prop-2-enoic acid

C14H13NO2 — CID 151637741

IUPAC(E)-3-(3-phenyl-2H-pyridin-3-yl)prop-2-enoic acid
SMILESO=C(O)/C=C/C1(c2ccccc2)C=CC=NC1
InChIInChI=1S/C14H13NO2/c16-13(17)7-9-14(8-4-10-15-11-14)12-5-2-1-3-6-12/h1-10H,11H2,(H,16,17)/b9-7+
InChIKeyQRWHTDASXQWPAY-VQHVLOKHSA-N
MW227.26 g/mol
LogP2.21
Rot. Bonds3

About (E)-3-(3-phenyl-2H-pyridin-3-yl)prop-2-enoic acid

(E)-3-(3-phenyl-2H-pyridin-3-yl)prop-2-enoic acid (PubChem CID 151637741) has the molecular formula C14H13NO2 and a molecular weight of 227.26 g/mol. Its IUPAC name is (E)-3-(3-phenyl-2H-pyridin-3-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(3-phenyl-2H-pyridin-3-yl)prop-2-enoic acid
PubChem CID151637741
Molecular FormulaC14H13NO2
Molecular Weight227.26 g/mol
Exact Mass227.09
IUPAC Name(E)-3-(3-phenyl-2H-pyridin-3-yl)prop-2-enoic acid
SMILESO=C(O)/C=C/C1(c2ccccc2)C=CC=NC1
InChIInChI=1S/C14H13NO2/c16-13(17)7-9-14(8-4-10-15-11-14)12-5-2-1-3-6-12/h1-10H,11H2,(H,16,17)/b9-7+
InChIKeyQRWHTDASXQWPAY-VQHVLOKHSA-N
XLogP2.21
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[3-(2-chlorophenyl)-2H-pyridin-3-yl]prop-2-enoic acid
CID 174397848
(E)-3-[(1R)-2,2-diphenylcyclopropyl]prop-2-enoic acid
CID 14347540
aniline;but-2-enedioic acid
CID 160758978
(E)-3-[1-(4-hydroxyphenyl)-5-phenylcyclohexa-2,4-dien-1-yl]-1-phenylprop-2-en-1-one
CID 175715523
(E)-3-(6-chloro-6-phenylcyclohexa-2,4-dien-1-yl)prop-2-enoic acid
CID 67802627
ethane-1,2-diamine;(E)-3-phenylprop-2-enoic acid
CID 141192681
2-phenylimidazole-2-carboxylic acid
CID 23037034
1-(2-phenylpyrrol-2-yl)propan-1-one
CID 123397913
(E)-3-[5-(4-fluorophenyl)-1-(4-hydroxyphenyl)cyclohexa-2,4-dien-1-yl]-1-phenylprop-2-en-1-one
CID 175715465
3-[(1R)-2,2-bis(3-fluorophenyl)-1-methylcyclopropyl]prop-2-enoic acid
CID 54334338
(E)-3-[(1S)-2,2-bis(3-fluorophenyl)-1-methylcyclopropyl]prop-2-enoic acid
CID 14347563
(Z)-3-(2-hydroxyphenyl)prop-2-enoic acid
CID 5280841

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-phenyl-2H-pyridin-3-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(3-phenyl-2H-pyridin-3-yl)prop-2-enoic acid (CID 151637741) is (E)-3-(3-phenyl-2H-pyridin-3-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(3-phenyl-2H-pyridin-3-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(3-phenyl-2H-pyridin-3-yl)prop-2-enoic acid is O=C(O)/C=C/C1(c2ccccc2)C=CC=NC1.
What is the InChIKey of (E)-3-(3-phenyl-2H-pyridin-3-yl)prop-2-enoic acid?
The InChIKey is QRWHTDASXQWPAY-VQHVLOKHSA-N. The full InChI is InChI=1S/C14H13NO2/c16-13(17)7-9-14(8-4-10-15-11-14)12-5-2-1-3-6-12/h1-10H,11H2,(H,16,17)/b9-7+.
What are the key properties of (E)-3-(3-phenyl-2H-pyridin-3-yl)prop-2-enoic acid?
(E)-3-(3-phenyl-2H-pyridin-3-yl)prop-2-enoic acid has a molecular weight of 227.26 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-phenyl-2H-pyridin-3-yl)prop-2-enoic acid is sourced from PubChem (CID 151637741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).