(E)-3-[5-chloro-2-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)phenyl]prop-2-enoic acid

C15H16ClNO2 — CID 106315582

IUPAC(E)-3-[5-chloro-2-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)phenyl]prop-2-enoic acid
SMILESCC1=CCCN(c2ccc(Cl)cc2/C=C/C(=O)O)C1
InChIInChI=1S/C15H16ClNO2/c1-11-3-2-8-17(10-11)14-6-5-13(16)9-12(14)4-7-15(18)19/h3-7,9H,2,8,10H2,1H3,(H,18,19)/b7-4+
InChIKeyHZCOEWXOEKTEJM-QPJJXVBHSA-N
MW277.75 g/mol
LogP3.59
Rot. Bonds3

About (E)-3-[5-chloro-2-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)phenyl]prop-2-enoic acid

(E)-3-[5-chloro-2-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)phenyl]prop-2-enoic acid (PubChem CID 106315582) has the molecular formula C15H16ClNO2 and a molecular weight of 277.75 g/mol. Its IUPAC name is (E)-3-[5-chloro-2-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-chloro-2-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)phenyl]prop-2-enoic acid
PubChem CID106315582
Molecular FormulaC15H16ClNO2
Molecular Weight277.75 g/mol
Exact Mass277.09
IUPAC Name(E)-3-[5-chloro-2-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)phenyl]prop-2-enoic acid
SMILESCC1=CCCN(c2ccc(Cl)cc2/C=C/C(=O)O)C1
InChIInChI=1S/C15H16ClNO2/c1-11-3-2-8-17(10-11)14-6-5-13(16)9-12(14)4-7-15(18)19/h3-7,9H,2,8,10H2,1H3,(H,18,19)/b7-4+
InChIKeyHZCOEWXOEKTEJM-QPJJXVBHSA-N
XLogP3.59
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.75
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-3-[5-chloro-2-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)phenyl]prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-[5-chloro-2-(4-methyl-1,4-diazepan-1-yl)phenyl]prop-2-enoic acid
CID 114858083
(E)-3-[5-chloro-2-(4-propylpiperidin-1-yl)phenyl]prop-2-enoic acid
CID 114858439
(E)-3-[5-chloro-2-(1,4-thiazepan-4-yl)phenyl]prop-2-enoic acid
CID 114858237
(E)-3-[2-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)-3-pyridinyl]prop-2-enoic acid
CID 114172526
(E)-3-[5-chloro-2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)phenyl]prop-2-enoic acid
CID 102884967
(E)-3-[5-chloro-2-(2-propan-2-ylpyrrolidin-1-yl)phenyl]prop-2-enoic acid
CID 114858573
3-(5-chloro-2-methylphenyl)prop-2-enoic acid
CID 54186583
(E)-3-[5-chloro-2-(3-methylthiomorpholin-4-yl)phenyl]prop-2-enoic acid
CID 114858534
(E)-3-[5-chloro-2-(2,2,6-trimethylmorpholin-4-yl)phenyl]prop-2-enoic acid
CID 114858419
(E)-3-(5-chloro-2-fluorophenyl)prop-2-enoic acid
CID 22292347
(E)-3-(2,5-dichlorophenyl)prop-2-enoic acid
CID 7014934
(E)-3-[5-chloro-2-(4-chloropyrazol-1-yl)phenyl]prop-2-enoic acid
CID 114858757

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-chloro-2-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-chloro-2-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)phenyl]prop-2-enoic acid (CID 106315582) is (E)-3-[5-chloro-2-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-chloro-2-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-chloro-2-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)phenyl]prop-2-enoic acid is CC1=CCCN(c2ccc(Cl)cc2/C=C/C(=O)O)C1.
What is the InChIKey of (E)-3-[5-chloro-2-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)phenyl]prop-2-enoic acid?
The InChIKey is HZCOEWXOEKTEJM-QPJJXVBHSA-N. The full InChI is InChI=1S/C15H16ClNO2/c1-11-3-2-8-17(10-11)14-6-5-13(16)9-12(14)4-7-15(18)19/h3-7,9H,2,8,10H2,1H3,(H,18,19)/b7-4+.
What are the key properties of (E)-3-[5-chloro-2-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)phenyl]prop-2-enoic acid?
(E)-3-[5-chloro-2-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)phenyl]prop-2-enoic acid has a molecular weight of 277.75 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-chloro-2-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 106315582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).