3-[4-(4-chloro-3,5-dimethylphenoxy)phenyl]prop-2-enoic acid

C17H15ClO3 — CID 22683399

IUPAC3-[4-(4-chloro-3,5-dimethylphenoxy)phenyl]prop-2-enoic acid
SMILESCc1cc(Oc2ccc(C=CC(=O)O)cc2)cc(C)c1Cl
InChIInChI=1S/C17H15ClO3/c1-11-9-15(10-12(2)17(11)18)21-14-6-3-13(4-7-14)5-8-16(19)20/h3-10H,1-2H3,(H,19,20)
InChIKeyHILSTVHPMDVKRK-UHFFFAOYSA-N
MW302.76 g/mol
LogP4.85
Rot. Bonds4

About 3-[4-(4-chloro-3,5-dimethylphenoxy)phenyl]prop-2-enoic acid

3-[4-(4-chloro-3,5-dimethylphenoxy)phenyl]prop-2-enoic acid (PubChem CID 22683399) has the molecular formula C17H15ClO3 and a molecular weight of 302.76 g/mol. Its IUPAC name is 3-[4-(4-chloro-3,5-dimethylphenoxy)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-(4-chloro-3,5-dimethylphenoxy)phenyl]prop-2-enoic acid
PubChem CID22683399
Molecular FormulaC17H15ClO3
Molecular Weight302.76 g/mol
Exact Mass302.07
IUPAC Name3-[4-(4-chloro-3,5-dimethylphenoxy)phenyl]prop-2-enoic acid
SMILESCc1cc(Oc2ccc(C=CC(=O)O)cc2)cc(C)c1Cl
InChIInChI=1S/C17H15ClO3/c1-11-9-15(10-12(2)17(11)18)21-14-6-3-13(4-7-14)5-8-16(19)20/h3-10H,1-2H3,(H,19,20)
InChIKeyHILSTVHPMDVKRK-UHFFFAOYSA-N
XLogP4.85
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.76
LogP ≤ 54.85
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-[4-(3,5-dimethylphenoxy)phenyl]prop-2-enoic acid
CID 20988627
3-[4-(4-methoxyphenoxy)phenyl]prop-2-enoic acid
CID 20993961
(E)-3-[4-(2-chloro-5-methylphenoxy)phenyl]prop-2-enoic acid
CID 43364461
(4-chloro-3,5-dimethylphenyl) (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 917991
(E)-3-[4-(4-iodophenoxy)phenyl]prop-2-enoic acid
CID 43327337
(E)-3-[3-chloro-4-(4-chloro-3-methylphenoxy)phenyl]prop-2-enoic acid
CID 81151324
(E)-3-[4-(4-phenoxybenzoyl)phenyl]prop-2-enoic acid
CID 11501077
(E)-3-[3-(3,5-dichlorophenoxy)-4-methylphenyl]prop-2-enoic acid
CID 105407713
3-[3-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 22683970
(E)-3-[4-(4-chloro-3-methylphenoxy)-2-methylphenyl]prop-2-enoic acid
CID 63545268
3-[4-(2,5-dichlorophenoxy)phenyl]prop-2-enoic acid
CID 22684235
(E)-3-(2-methyl-4-phenoxyphenyl)prop-2-enoic acid
CID 55038915

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-chloro-3,5-dimethylphenoxy)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-(4-chloro-3,5-dimethylphenoxy)phenyl]prop-2-enoic acid (CID 22683399) is 3-[4-(4-chloro-3,5-dimethylphenoxy)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-(4-chloro-3,5-dimethylphenoxy)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-(4-chloro-3,5-dimethylphenoxy)phenyl]prop-2-enoic acid is Cc1cc(Oc2ccc(C=CC(=O)O)cc2)cc(C)c1Cl.
What is the InChIKey of 3-[4-(4-chloro-3,5-dimethylphenoxy)phenyl]prop-2-enoic acid?
The InChIKey is HILSTVHPMDVKRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClO3/c1-11-9-15(10-12(2)17(11)18)21-14-6-3-13(4-7-14)5-8-16(19)20/h3-10H,1-2H3,(H,19,20).
What are the key properties of 3-[4-(4-chloro-3,5-dimethylphenoxy)phenyl]prop-2-enoic acid?
3-[4-(4-chloro-3,5-dimethylphenoxy)phenyl]prop-2-enoic acid has a molecular weight of 302.76 g/mol, XLogP of 4.85, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-chloro-3,5-dimethylphenoxy)phenyl]prop-2-enoic acid is sourced from PubChem (CID 22683399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).