(E)-3-[3-chloro-4-(3,6-dihydro-2H-pyridin-1-yl)phenyl]prop-2-enoic acid

C14H14ClNO2 — CID 114411472

IUPAC(E)-3-[3-chloro-4-(3,6-dihydro-2H-pyridin-1-yl)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(N2CC=CCC2)c(Cl)c1
InChIInChI=1S/C14H14ClNO2/c15-12-10-11(5-7-14(17)18)4-6-13(12)16-8-2-1-3-9-16/h1-2,4-7,10H,3,8-9H2,(H,17,18)/b7-5+
InChIKeyXJIIGENZMYTFBI-FNORWQNLSA-N
MW263.72 g/mol
LogP3.20
Rot. Bonds3

About (E)-3-[3-chloro-4-(3,6-dihydro-2H-pyridin-1-yl)phenyl]prop-2-enoic acid

(E)-3-[3-chloro-4-(3,6-dihydro-2H-pyridin-1-yl)phenyl]prop-2-enoic acid (PubChem CID 114411472) has the molecular formula C14H14ClNO2 and a molecular weight of 263.72 g/mol. Its IUPAC name is (E)-3-[3-chloro-4-(3,6-dihydro-2H-pyridin-1-yl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-chloro-4-(3,6-dihydro-2H-pyridin-1-yl)phenyl]prop-2-enoic acid
PubChem CID114411472
Molecular FormulaC14H14ClNO2
Molecular Weight263.72 g/mol
Exact Mass263.07
IUPAC Name(E)-3-[3-chloro-4-(3,6-dihydro-2H-pyridin-1-yl)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(N2CC=CCC2)c(Cl)c1
InChIInChI=1S/C14H14ClNO2/c15-12-10-11(5-7-14(17)18)4-6-13(12)16-8-2-1-3-9-16/h1-2,4-7,10H,3,8-9H2,(H,17,18)/b7-5+
InChIKeyXJIIGENZMYTFBI-FNORWQNLSA-N
XLogP3.20
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.72
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[4-(azocan-1-yl)-3-chlorophenyl]prop-2-enoic acid
CID 81155154
(E)-3-[3-chloro-4-(3-ethylpyrrolidin-1-yl)phenyl]prop-2-enoic acid
CID 113418200
(E)-3-[3-chloro-4-(4-ethoxypiperidin-1-yl)phenyl]prop-2-enoic acid
CID 81151833
(E)-3-[3-chloro-4-(3-methylmorpholin-4-yl)phenyl]prop-2-enoic acid
CID 81154815
(Z)-3-(3-chloro-4-piperidin-1-ylphenyl)prop-2-enamide
CID 170877762
(E)-3-[6-(3,6-dihydro-2H-pyridin-1-yl)-5-methyl-3-pyridinyl]prop-2-enoic acid
CID 114411467
2-(3,6-dihydro-2H-pyridin-1-yl)-5-fluorobenzoic acid
CID 114411185
3-[4-(azocan-1-yl)-3-methylphenyl]prop-2-enoic acid
CID 76936137
(E)-3-[4-(azepan-1-yl)-3-methylphenyl]prop-2-enoic acid
CID 55039965
(E)-3-[3-chloro-4-(2-ethylimidazol-1-yl)phenyl]prop-2-enoic acid
CID 81154605
3-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]prop-2-enoic acid
CID 76936194
(E)-3-(4-chloro-3-methylphenyl)prop-2-enoic acid
CID 21190486

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-chloro-4-(3,6-dihydro-2H-pyridin-1-yl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-chloro-4-(3,6-dihydro-2H-pyridin-1-yl)phenyl]prop-2-enoic acid (CID 114411472) is (E)-3-[3-chloro-4-(3,6-dihydro-2H-pyridin-1-yl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-chloro-4-(3,6-dihydro-2H-pyridin-1-yl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-chloro-4-(3,6-dihydro-2H-pyridin-1-yl)phenyl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(N2CC=CCC2)c(Cl)c1.
What is the InChIKey of (E)-3-[3-chloro-4-(3,6-dihydro-2H-pyridin-1-yl)phenyl]prop-2-enoic acid?
The InChIKey is XJIIGENZMYTFBI-FNORWQNLSA-N. The full InChI is InChI=1S/C14H14ClNO2/c15-12-10-11(5-7-14(17)18)4-6-13(12)16-8-2-1-3-9-16/h1-2,4-7,10H,3,8-9H2,(H,17,18)/b7-5+.
What are the key properties of (E)-3-[3-chloro-4-(3,6-dihydro-2H-pyridin-1-yl)phenyl]prop-2-enoic acid?
(E)-3-[3-chloro-4-(3,6-dihydro-2H-pyridin-1-yl)phenyl]prop-2-enoic acid has a molecular weight of 263.72 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-chloro-4-(3,6-dihydro-2H-pyridin-1-yl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 114411472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).