(E)-3-[3-(2-chlorophenoxy)-4-methylphenyl]prop-2-enoic acid

C16H13ClO3 — CID 105407683

IUPAC(E)-3-[3-(2-chlorophenoxy)-4-methylphenyl]prop-2-enoic acid
SMILESCc1ccc(/C=C/C(=O)O)cc1Oc1ccccc1Cl
InChIInChI=1S/C16H13ClO3/c1-11-6-7-12(8-9-16(18)19)10-15(11)20-14-5-3-2-4-13(14)17/h2-10H,1H3,(H,18,19)/b9-8+
InChIKeyAEMWRWZOCMQOOQ-CMDGGOBGSA-N
MW288.73 g/mol
LogP4.54
Rot. Bonds4

About (E)-3-[3-(2-chlorophenoxy)-4-methylphenyl]prop-2-enoic acid

(E)-3-[3-(2-chlorophenoxy)-4-methylphenyl]prop-2-enoic acid (PubChem CID 105407683) has the molecular formula C16H13ClO3 and a molecular weight of 288.73 g/mol. Its IUPAC name is (E)-3-[3-(2-chlorophenoxy)-4-methylphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-(2-chlorophenoxy)-4-methylphenyl]prop-2-enoic acid
PubChem CID105407683
Molecular FormulaC16H13ClO3
Molecular Weight288.73 g/mol
Exact Mass288.06
IUPAC Name(E)-3-[3-(2-chlorophenoxy)-4-methylphenyl]prop-2-enoic acid
SMILESCc1ccc(/C=C/C(=O)O)cc1Oc1ccccc1Cl
InChIInChI=1S/C16H13ClO3/c1-11-6-7-12(8-9-16(18)19)10-15(11)20-14-5-3-2-4-13(14)17/h2-10H,1H3,(H,18,19)/b9-8+
InChIKeyAEMWRWZOCMQOOQ-CMDGGOBGSA-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

(E)-3-[3-(5-bromo-2-chlorophenoxy)-4-methylphenyl]prop-2-enoic acid
CID 105407763
(E)-3-[3-(3,5-dichlorophenoxy)-4-methylphenyl]prop-2-enoic acid
CID 105407713
3-[2-chloro-6-(5-chloro-2-methylphenoxy)phenyl]prop-2-enoic acid
CID 77076847
3-[4-(2-chloro-4-methylphenoxy)-3-methylphenyl]prop-2-enoic acid
CID 77000164
(E)-3-(4-chloro-3-methylphenyl)prop-2-enoic acid
CID 21190486
(E)-3-[3-chloro-4-(4-chloro-3-methylphenoxy)phenyl]prop-2-enoic acid
CID 81151324
(E)-3-[4-methyl-3-(trifluoromethoxy)phenyl]prop-2-enoic acid
CID 134650057
(E)-3-[3-chloro-4-(2-fluoro-5-methylphenoxy)phenyl]prop-2-enoic acid
CID 81151863
(E)-3-[4-(2-chloro-5-methylphenoxy)phenyl]prop-2-enoic acid
CID 43364461
3-(3-methoxy-4-phenoxyphenyl)prop-2-enoic acid
CID 172757581
3-[4-(4-bromo-2-methylphenoxy)-3-methylphenyl]prop-2-enoic acid
CID 76999983
3-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]prop-2-enoic acid
CID 4028497

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-(2-chlorophenoxy)-4-methylphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-(2-chlorophenoxy)-4-methylphenyl]prop-2-enoic acid (CID 105407683) is (E)-3-[3-(2-chlorophenoxy)-4-methylphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-(2-chlorophenoxy)-4-methylphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-(2-chlorophenoxy)-4-methylphenyl]prop-2-enoic acid is Cc1ccc(/C=C/C(=O)O)cc1Oc1ccccc1Cl.
What is the InChIKey of (E)-3-[3-(2-chlorophenoxy)-4-methylphenyl]prop-2-enoic acid?
The InChIKey is AEMWRWZOCMQOOQ-CMDGGOBGSA-N. The full InChI is InChI=1S/C16H13ClO3/c1-11-6-7-12(8-9-16(18)19)10-15(11)20-14-5-3-2-4-13(14)17/h2-10H,1H3,(H,18,19)/b9-8+.
What are the key properties of (E)-3-[3-(2-chlorophenoxy)-4-methylphenyl]prop-2-enoic acid?
(E)-3-[3-(2-chlorophenoxy)-4-methylphenyl]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-[3-(2-chlorophenoxy)-4-methylphenyl]prop-2-enoic acid is sourced from PubChem (CID 105407683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).