(E)-3-[4-(2-chloro-5-methylphenoxy)phenyl]prop-2-enoic acid

C16H13ClO3 — CID 43364461

IUPAC(E)-3-[4-(2-chloro-5-methylphenoxy)phenyl]prop-2-enoic acid
SMILESCc1ccc(Cl)c(Oc2ccc(/C=C/C(=O)O)cc2)c1
InChIInChI=1S/C16H13ClO3/c1-11-2-8-14(17)15(10-11)20-13-6-3-12(4-7-13)5-9-16(18)19/h2-10H,1H3,(H,18,19)/b9-5+
InChIKeyWMQKTWDPCMRICN-WEVVVXLNSA-N
MW288.73 g/mol
LogP4.54
Rot. Bonds4

About (E)-3-[4-(2-chloro-5-methylphenoxy)phenyl]prop-2-enoic acid

(E)-3-[4-(2-chloro-5-methylphenoxy)phenyl]prop-2-enoic acid (PubChem CID 43364461) has the molecular formula C16H13ClO3 and a molecular weight of 288.73 g/mol. Its IUPAC name is (E)-3-[4-(2-chloro-5-methylphenoxy)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-(2-chloro-5-methylphenoxy)phenyl]prop-2-enoic acid
PubChem CID43364461
Molecular FormulaC16H13ClO3
Molecular Weight288.73 g/mol
Exact Mass288.06
IUPAC Name(E)-3-[4-(2-chloro-5-methylphenoxy)phenyl]prop-2-enoic acid
SMILESCc1ccc(Cl)c(Oc2ccc(/C=C/C(=O)O)cc2)c1
InChIInChI=1S/C16H13ClO3/c1-11-2-8-14(17)15(10-11)20-13-6-3-12(4-7-13)5-9-16(18)19/h2-10H,1H3,(H,18,19)/b9-5+
InChIKeyWMQKTWDPCMRICN-WEVVVXLNSA-N
XLogP4.54
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.73
LogP ≤ 54.54
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-(2,5-dichlorophenoxy)phenyl]prop-2-enoic acid
CID 22684235
(E)-3-[3-chloro-4-(4-chloro-3-methylphenoxy)phenyl]prop-2-enoic acid
CID 81151324
3-[4-(2-chloro-4-methylphenoxy)-3-methylphenyl]prop-2-enoic acid
CID 77000164
3-[4-(3,5-dimethylphenoxy)phenyl]prop-2-enoic acid
CID 20988627
3-[4-(4-chloro-3,5-dimethylphenoxy)phenyl]prop-2-enoic acid
CID 22683399
(E)-3-[4-(4-bromophenoxy)-3-chlorophenyl]prop-2-enoic acid
CID 81154683
(E)-3-[3-chloro-4-(2-fluoro-5-methylphenoxy)phenyl]prop-2-enoic acid
CID 81151863
3-[4-[2-(2,5-dimethylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 22684221
(E)-3-(4-methylphenyl)prop-2-enoic acid
CID 731767
(E)-3-[3-(5-bromo-2-chlorophenoxy)-4-methylphenyl]prop-2-enoic acid
CID 105407763
(E)-3-(2-chloro-5-methylphenyl)prop-2-enoic acid
CID 21495548
(E)-3-(4-chloro-3-methylphenyl)prop-2-enoic acid
CID 21190486

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(2-chloro-5-methylphenoxy)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-(2-chloro-5-methylphenoxy)phenyl]prop-2-enoic acid (CID 43364461) is (E)-3-[4-(2-chloro-5-methylphenoxy)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-(2-chloro-5-methylphenoxy)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-(2-chloro-5-methylphenoxy)phenyl]prop-2-enoic acid is Cc1ccc(Cl)c(Oc2ccc(/C=C/C(=O)O)cc2)c1.
What is the InChIKey of (E)-3-[4-(2-chloro-5-methylphenoxy)phenyl]prop-2-enoic acid?
The InChIKey is WMQKTWDPCMRICN-WEVVVXLNSA-N. The full InChI is InChI=1S/C16H13ClO3/c1-11-2-8-14(17)15(10-11)20-13-6-3-12(4-7-13)5-9-16(18)19/h2-10H,1H3,(H,18,19)/b9-5+.
What are the key properties of (E)-3-[4-(2-chloro-5-methylphenoxy)phenyl]prop-2-enoic acid?
(E)-3-[4-(2-chloro-5-methylphenoxy)phenyl]prop-2-enoic acid has a molecular weight of 288.73 g/mol, XLogP of 4.54, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(2-chloro-5-methylphenoxy)phenyl]prop-2-enoic acid is sourced from PubChem (CID 43364461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).