(E)-3-(4-chlorophenyl)-3-(4-propoxyphenyl)prop-2-enoic acid

C18H17ClO3 — CID 67731438

IUPAC(E)-3-(4-chlorophenyl)-3-(4-propoxyphenyl)prop-2-enoic acid
SMILESCCCOc1ccc(/C(=C\C(=O)O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C18H17ClO3/c1-2-11-22-16-9-5-14(6-10-16)17(12-18(20)21)13-3-7-15(19)8-4-13/h3-10,12H,2,11H2,1H3,(H,20,21)/b17-12-
InChIKeyAWZIXNGLAULABW-ATVHPVEESA-N
MW316.78 g/mol
LogP4.65
Rot. Bonds6

About (E)-3-(4-chlorophenyl)-3-(4-propoxyphenyl)prop-2-enoic acid

(E)-3-(4-chlorophenyl)-3-(4-propoxyphenyl)prop-2-enoic acid (PubChem CID 67731438) has the molecular formula C18H17ClO3 and a molecular weight of 316.78 g/mol. Its IUPAC name is (E)-3-(4-chlorophenyl)-3-(4-propoxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(4-chlorophenyl)-3-(4-propoxyphenyl)prop-2-enoic acid
PubChem CID67731438
Molecular FormulaC18H17ClO3
Molecular Weight316.78 g/mol
Exact Mass316.09
IUPAC Name(E)-3-(4-chlorophenyl)-3-(4-propoxyphenyl)prop-2-enoic acid
SMILESCCCOc1ccc(/C(=C\C(=O)O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C18H17ClO3/c1-2-11-22-16-9-5-14(6-10-16)17(12-18(20)21)13-3-7-15(19)8-4-13/h3-10,12H,2,11H2,1H3,(H,20,21)/b17-12-
InChIKeyAWZIXNGLAULABW-ATVHPVEESA-N
XLogP4.65
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.78
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-3-(4-chlorophenyl)-3-(4-propoxyphenyl)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-[4-(2-ethylbutoxy)phenyl]-3-phenylprop-2-enoic acid
CID 68864480
N-[(E)-1-(4-chlorophenyl)ethylideneamino]-4-propoxybenzamide
CID 133169613
2-methyl-1-(4-propoxyphenyl)propan-1-one
CID 595976
(4-propoxyphenyl) 4-[(4-chlorobenzoyl)amino]butanoate
CID 26197497
(4-chloro-2-fluorophenyl)-(4-propoxyphenyl)methanone
CID 63081224
3-oxo-3-(4-propoxyphenyl)propanoic acid
CID 170886903
(2,6-dichlorophenyl)-(4-propoxyphenyl)methanone
CID 114971046
4-(4-chlorophenoxy)-3-phenylbut-2-enoic acid
CID 66759105
(E)-5-(4-chlorophenoxy)-3-(trifluoromethyl)pent-2-enoic acid
CID 82534886
(2-amino-4-chlorophenyl)-(4-propoxyphenyl)methanone
CID 64915974
2-chloro-2-(4-propoxyphenyl)acetic acid
CID 82288302
(E)-3-(4-chlorophenyl)hept-2-enoic acid
CID 82049214

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-chlorophenyl)-3-(4-propoxyphenyl)prop-2-enoic acid?
The IUPAC name of (E)-3-(4-chlorophenyl)-3-(4-propoxyphenyl)prop-2-enoic acid (CID 67731438) is (E)-3-(4-chlorophenyl)-3-(4-propoxyphenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(4-chlorophenyl)-3-(4-propoxyphenyl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(4-chlorophenyl)-3-(4-propoxyphenyl)prop-2-enoic acid is CCCOc1ccc(/C(=C\C(=O)O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of (E)-3-(4-chlorophenyl)-3-(4-propoxyphenyl)prop-2-enoic acid?
The InChIKey is AWZIXNGLAULABW-ATVHPVEESA-N. The full InChI is InChI=1S/C18H17ClO3/c1-2-11-22-16-9-5-14(6-10-16)17(12-18(20)21)13-3-7-15(19)8-4-13/h3-10,12H,2,11H2,1H3,(H,20,21)/b17-12-.
What are the key properties of (E)-3-(4-chlorophenyl)-3-(4-propoxyphenyl)prop-2-enoic acid?
(E)-3-(4-chlorophenyl)-3-(4-propoxyphenyl)prop-2-enoic acid has a molecular weight of 316.78 g/mol, XLogP of 4.65, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-chlorophenyl)-3-(4-propoxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 67731438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).