(Z)-4-(3-chlorophenyl)-3-cyclopropylbut-2-enoic acid

C13H13ClO2 — CID 82083749

IUPAC(Z)-4-(3-chlorophenyl)-3-cyclopropylbut-2-enoic acid
SMILESO=C(O)/C=C(/Cc1cccc(Cl)c1)C1CC1
InChIInChI=1S/C13H13ClO2/c14-12-3-1-2-9(7-12)6-11(8-13(15)16)10-4-5-10/h1-3,7-8,10H,4-6H2,(H,15,16)/b11-8-
InChIKeyOILJFXKGQFLBNX-FLIBITNWSA-N
MW236.70 g/mol
LogP3.30
Rot. Bonds4

About (Z)-4-(3-chlorophenyl)-3-cyclopropylbut-2-enoic acid

(Z)-4-(3-chlorophenyl)-3-cyclopropylbut-2-enoic acid (PubChem CID 82083749) has the molecular formula C13H13ClO2 and a molecular weight of 236.70 g/mol. Its IUPAC name is (Z)-4-(3-chlorophenyl)-3-cyclopropylbut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-(3-chlorophenyl)-3-cyclopropylbut-2-enoic acid
PubChem CID82083749
Molecular FormulaC13H13ClO2
Molecular Weight236.70 g/mol
Exact Mass236.06
IUPAC Name(Z)-4-(3-chlorophenyl)-3-cyclopropylbut-2-enoic acid
SMILESO=C(O)/C=C(/Cc1cccc(Cl)c1)C1CC1
InChIInChI=1S/C13H13ClO2/c14-12-3-1-2-9(7-12)6-11(8-13(15)16)10-4-5-10/h1-3,7-8,10H,4-6H2,(H,15,16)/b11-8-
InChIKeyOILJFXKGQFLBNX-FLIBITNWSA-N
XLogP3.30
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.70
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (Z)-4-(3-chlorophenyl)-3-cyclopropylbut-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

2-(3-chlorophenyl)-1-(oxan-4-yl)ethanone
CID 62906043
1-(3-chlorophenyl)-3-cyclopentylpropan-2-one
CID 62504262
2-(3-chlorophenyl)-1-(thiolan-3-yl)ethanone
CID 105078111
1-(3-chlorophenyl)-4-ethylhex-3-en-2-one
CID 103458839
1-[2-(3-chlorophenyl)acetyl]piperidine-4-carboxamide
CID 95211420
2-(3-chlorophenyl)-1-piperidin-3-ylethanone
CID 82083987
1-(3-chlorophenyl)propan-2-one
CID 2734097
2-[[2-(3-chlorophenyl)acetyl]amino]cyclohexane-1-carboxylic acid
CID 64813756
N-(2-bromo-2-cyclopropylethyl)-2-(3-chlorophenyl)acetamide
CID 114315718
(E)-3-(3-chlorophenyl)-3-cyclohexylprop-2-enoic acid
CID 82091607
N-(4-bromocyclohexyl)-2-(3-chlorophenyl)acetamide
CID 113274232
N-(4-aminocyclohexyl)-2-(3-chlorophenyl)acetamide
CID 62504081

Frequently Asked Questions

What is the IUPAC name of (Z)-4-(3-chlorophenyl)-3-cyclopropylbut-2-enoic acid?
The IUPAC name of (Z)-4-(3-chlorophenyl)-3-cyclopropylbut-2-enoic acid (CID 82083749) is (Z)-4-(3-chlorophenyl)-3-cyclopropylbut-2-enoic acid.
What is the SMILES notation for (Z)-4-(3-chlorophenyl)-3-cyclopropylbut-2-enoic acid?
The canonical SMILES for (Z)-4-(3-chlorophenyl)-3-cyclopropylbut-2-enoic acid is O=C(O)/C=C(/Cc1cccc(Cl)c1)C1CC1.
What is the InChIKey of (Z)-4-(3-chlorophenyl)-3-cyclopropylbut-2-enoic acid?
The InChIKey is OILJFXKGQFLBNX-FLIBITNWSA-N. The full InChI is InChI=1S/C13H13ClO2/c14-12-3-1-2-9(7-12)6-11(8-13(15)16)10-4-5-10/h1-3,7-8,10H,4-6H2,(H,15,16)/b11-8-.
What are the key properties of (Z)-4-(3-chlorophenyl)-3-cyclopropylbut-2-enoic acid?
(Z)-4-(3-chlorophenyl)-3-cyclopropylbut-2-enoic acid has a molecular weight of 236.70 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(3-chlorophenyl)-3-cyclopropylbut-2-enoic acid is sourced from PubChem (CID 82083749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).