(Z)-2-chloro-3-[4-(pyridin-3-ylmethyl)phenyl]prop-2-enoic acid

C15H12ClNO2 — CID 88717659

IUPAC(Z)-2-chloro-3-[4-(pyridin-3-ylmethyl)phenyl]prop-2-enoic acid
SMILESO=C(O)/C(Cl)=C/c1ccc(Cc2cccnc2)cc1
InChIInChI=1S/C15H12ClNO2/c16-14(15(18)19)9-12-5-3-11(4-6-12)8-13-2-1-7-17-10-13/h1-7,9-10H,8H2,(H,18,19)/b14-9-
InChIKeyAKTNDGATYYDQPM-ZROIWOOFSA-N
MW273.72 g/mol
LogP3.34
Rot. Bonds4

About (Z)-2-chloro-3-[4-(pyridin-3-ylmethyl)phenyl]prop-2-enoic acid

(Z)-2-chloro-3-[4-(pyridin-3-ylmethyl)phenyl]prop-2-enoic acid (PubChem CID 88717659) has the molecular formula C15H12ClNO2 and a molecular weight of 273.72 g/mol. Its IUPAC name is (Z)-2-chloro-3-[4-(pyridin-3-ylmethyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-chloro-3-[4-(pyridin-3-ylmethyl)phenyl]prop-2-enoic acid
PubChem CID88717659
Molecular FormulaC15H12ClNO2
Molecular Weight273.72 g/mol
Exact Mass273.06
IUPAC Name(Z)-2-chloro-3-[4-(pyridin-3-ylmethyl)phenyl]prop-2-enoic acid
SMILESO=C(O)/C(Cl)=C/c1ccc(Cc2cccnc2)cc1
InChIInChI=1S/C15H12ClNO2/c16-14(15(18)19)9-12-5-3-11(4-6-12)8-13-2-1-7-17-10-13/h1-7,9-10H,8H2,(H,18,19)/b14-9-
InChIKeyAKTNDGATYYDQPM-ZROIWOOFSA-N
XLogP3.34
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.72
LogP ≤ 53.34
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

3-benzylpyridine;formic acid
CID 174503454
decyl (E)-2-methyl-3-[4-(pyridin-3-ylmethyl)phenyl]prop-2-enoate
CID 70505759
3-(pyridin-3-ylmethyl)pyridine
CID 14762640
(3,5-ditert-butylphenyl) (E)-2-methyl-3-[4-(pyridin-3-ylmethyl)phenyl]prop-2-enoate
CID 70505468
4-(pyridin-3-ylmethyl)phenol;hydrochloride
CID 13290136
3-[2-methyl-3-[4-(pyridin-3-ylmethyl)phenyl]prop-2-enoxy]butan-1-ol
CID 54295252
2-pyridin-3-ylacetyl chloride
CID 14697475
3-[[4-(4-ethylphenyl)phenyl]methyl]pyridine
CID 143881786
2-methyl-3-[5-(pyridin-3-ylmethyl)thiophen-2-yl]prop-2-enoic acid;hydrochloride
CID 70505368
3-[4-[[methyl(pyridin-3-ylmethyl)amino]methyl]phenyl]prop-2-enoic acid
CID 76909164
CID 66868100
CID 66868100
ethyl formate;3-[(4-fluorophenyl)methyl]pyridine
CID 174527511

Frequently Asked Questions

What is the IUPAC name of (Z)-2-chloro-3-[4-(pyridin-3-ylmethyl)phenyl]prop-2-enoic acid?
The IUPAC name of (Z)-2-chloro-3-[4-(pyridin-3-ylmethyl)phenyl]prop-2-enoic acid (CID 88717659) is (Z)-2-chloro-3-[4-(pyridin-3-ylmethyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (Z)-2-chloro-3-[4-(pyridin-3-ylmethyl)phenyl]prop-2-enoic acid?
The canonical SMILES for (Z)-2-chloro-3-[4-(pyridin-3-ylmethyl)phenyl]prop-2-enoic acid is O=C(O)/C(Cl)=C/c1ccc(Cc2cccnc2)cc1.
What is the InChIKey of (Z)-2-chloro-3-[4-(pyridin-3-ylmethyl)phenyl]prop-2-enoic acid?
The InChIKey is AKTNDGATYYDQPM-ZROIWOOFSA-N. The full InChI is InChI=1S/C15H12ClNO2/c16-14(15(18)19)9-12-5-3-11(4-6-12)8-13-2-1-7-17-10-13/h1-7,9-10H,8H2,(H,18,19)/b14-9-.
What are the key properties of (Z)-2-chloro-3-[4-(pyridin-3-ylmethyl)phenyl]prop-2-enoic acid?
(Z)-2-chloro-3-[4-(pyridin-3-ylmethyl)phenyl]prop-2-enoic acid has a molecular weight of 273.72 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-chloro-3-[4-(pyridin-3-ylmethyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 88717659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).