3-[4-(2-chloro-4-methylphenoxy)-3-methylphenyl]prop-2-enoic acid

C17H15ClO3 — CID 77000164

IUPAC3-[4-(2-chloro-4-methylphenoxy)-3-methylphenyl]prop-2-enoic acid
SMILESCc1ccc(Oc2ccc(C=CC(=O)O)cc2C)c(Cl)c1
InChIInChI=1S/C17H15ClO3/c1-11-3-6-16(14(18)9-11)21-15-7-4-13(10-12(15)2)5-8-17(19)20/h3-10H,1-2H3,(H,19,20)
InChIKeyVKWRCNKUQABHDB-UHFFFAOYSA-N
MW302.76 g/mol
LogP4.85
Rot. Bonds4

About 3-[4-(2-chloro-4-methylphenoxy)-3-methylphenyl]prop-2-enoic acid

3-[4-(2-chloro-4-methylphenoxy)-3-methylphenyl]prop-2-enoic acid (PubChem CID 77000164) has the molecular formula C17H15ClO3 and a molecular weight of 302.76 g/mol. Its IUPAC name is 3-[4-(2-chloro-4-methylphenoxy)-3-methylphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-(2-chloro-4-methylphenoxy)-3-methylphenyl]prop-2-enoic acid
PubChem CID77000164
Molecular FormulaC17H15ClO3
Molecular Weight302.76 g/mol
Exact Mass302.07
IUPAC Name3-[4-(2-chloro-4-methylphenoxy)-3-methylphenyl]prop-2-enoic acid
SMILESCc1ccc(Oc2ccc(C=CC(=O)O)cc2C)c(Cl)c1
InChIInChI=1S/C17H15ClO3/c1-11-3-6-16(14(18)9-11)21-15-7-4-13(10-12(15)2)5-8-17(19)20/h3-10H,1-2H3,(H,19,20)
InChIKeyVKWRCNKUQABHDB-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

(E)-3-[3-chloro-4-(2-fluoro-5-methylphenoxy)phenyl]prop-2-enoic acid
CID 81151863
3-[4-(4-bromo-2-methylphenoxy)-3-methylphenyl]prop-2-enoic acid
CID 76999983
(E)-3-[3-chloro-4-(4-chloro-3-methylphenoxy)phenyl]prop-2-enoic acid
CID 81151324
(E)-3-[4-(2-chloro-5-methylphenoxy)phenyl]prop-2-enoic acid
CID 43364461
(E)-3-(4-chloro-3-methylphenyl)prop-2-enoic acid
CID 21190486
(E)-3-[3-(2-chlorophenoxy)-4-methylphenyl]prop-2-enoic acid
CID 105407683
(E)-3-[4-(4-bromo-2-fluorophenoxy)-3-chlorophenyl]prop-2-enoic acid
CID 81150939
(E)-3-[4-(4-bromophenoxy)-3-chlorophenyl]prop-2-enoic acid
CID 81154683
(E)-3-[3-(5-bromo-2-chlorophenoxy)-4-methylphenyl]prop-2-enoic acid
CID 105407763
(E)-3-[6-(4-bromo-2-chlorophenoxy)-5-methyl-3-pyridinyl]prop-2-enoic acid
CID 80638506
3-[4-[(5-bromo-3-pyridinyl)oxy]-3-methylphenyl]prop-2-enoic acid
CID 77022550
(E)-3-[6-(4-chloro-2-methylphenoxy)-5-methyl-3-pyridinyl]prop-2-enoic acid
CID 80638498

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-chloro-4-methylphenoxy)-3-methylphenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-(2-chloro-4-methylphenoxy)-3-methylphenyl]prop-2-enoic acid (CID 77000164) is 3-[4-(2-chloro-4-methylphenoxy)-3-methylphenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-(2-chloro-4-methylphenoxy)-3-methylphenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-(2-chloro-4-methylphenoxy)-3-methylphenyl]prop-2-enoic acid is Cc1ccc(Oc2ccc(C=CC(=O)O)cc2C)c(Cl)c1.
What is the InChIKey of 3-[4-(2-chloro-4-methylphenoxy)-3-methylphenyl]prop-2-enoic acid?
The InChIKey is VKWRCNKUQABHDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClO3/c1-11-3-6-16(14(18)9-11)21-15-7-4-13(10-12(15)2)5-8-17(19)20/h3-10H,1-2H3,(H,19,20).
What are the key properties of 3-[4-(2-chloro-4-methylphenoxy)-3-methylphenyl]prop-2-enoic acid?
3-[4-(2-chloro-4-methylphenoxy)-3-methylphenyl]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-(2-chloro-4-methylphenoxy)-3-methylphenyl]prop-2-enoic acid is sourced from PubChem (CID 77000164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).