(E)-3-[3-(3,5-dichlorophenoxy)-4-methylphenyl]prop-2-enoic acid

C16H12Cl2O3 — CID 105407713

IUPAC(E)-3-[3-(3,5-dichlorophenoxy)-4-methylphenyl]prop-2-enoic acid
SMILESCc1ccc(/C=C/C(=O)O)cc1Oc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C16H12Cl2O3/c1-10-2-3-11(4-5-16(19)20)6-15(10)21-14-8-12(17)7-13(18)9-14/h2-9H,1H3,(H,19,20)/b5-4+
InChIKeyAQHLEXYCAZQSLB-SNAWJCMRSA-N
MW323.18 g/mol
LogP5.19
Rot. Bonds4

About (E)-3-[3-(3,5-dichlorophenoxy)-4-methylphenyl]prop-2-enoic acid

(E)-3-[3-(3,5-dichlorophenoxy)-4-methylphenyl]prop-2-enoic acid (PubChem CID 105407713) has the molecular formula C16H12Cl2O3 and a molecular weight of 323.18 g/mol. Its IUPAC name is (E)-3-[3-(3,5-dichlorophenoxy)-4-methylphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-(3,5-dichlorophenoxy)-4-methylphenyl]prop-2-enoic acid
PubChem CID105407713
Molecular FormulaC16H12Cl2O3
Molecular Weight323.18 g/mol
Exact Mass322.02
IUPAC Name(E)-3-[3-(3,5-dichlorophenoxy)-4-methylphenyl]prop-2-enoic acid
SMILESCc1ccc(/C=C/C(=O)O)cc1Oc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C16H12Cl2O3/c1-10-2-3-11(4-5-16(19)20)6-15(10)21-14-8-12(17)7-13(18)9-14/h2-9H,1H3,(H,19,20)/b5-4+
InChIKeyAQHLEXYCAZQSLB-SNAWJCMRSA-N
XLogP5.19
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.18
LogP ≤ 55.19
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-(2-chlorophenoxy)-4-methylphenyl]prop-2-enoic acid
CID 105407683
(E)-3-[3-(5-bromo-2-chlorophenoxy)-4-methylphenyl]prop-2-enoic acid
CID 105407763
(E)-3-[3-chloro-4-(4-chloro-3-methylphenoxy)phenyl]prop-2-enoic acid
CID 81151324
3-[4-(4-chloro-3,5-dimethylphenoxy)phenyl]prop-2-enoic acid
CID 22683399
(E)-3-[4-methyl-3-(trifluoromethoxy)phenyl]prop-2-enoic acid
CID 134650057
(E)-3-(4-chloro-3-methylphenyl)prop-2-enoic acid
CID 21190486
(E)-3-[2-chloro-6-(3,5-dichlorophenoxy)phenyl]prop-2-enoic acid
CID 43622101
(E)-3-[3-chloro-4-(3,4-difluorophenoxy)phenyl]prop-2-enoic acid
CID 81150944
(E)-3-[4-(4-bromophenoxy)-3-chlorophenyl]prop-2-enoic acid
CID 81154683
5-[3-(3,5-dichlorophenoxy)phenyl]penta-2,4-dienoic acid
CID 54370728
(E)-3-[4-(2-chloro-5-methylphenoxy)phenyl]prop-2-enoic acid
CID 43364461
(E)-3-[4-bromo-2-(3,5-dichlorophenoxy)phenyl]prop-2-enoic acid
CID 43622106

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-(3,5-dichlorophenoxy)-4-methylphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-(3,5-dichlorophenoxy)-4-methylphenyl]prop-2-enoic acid (CID 105407713) is (E)-3-[3-(3,5-dichlorophenoxy)-4-methylphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-(3,5-dichlorophenoxy)-4-methylphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-(3,5-dichlorophenoxy)-4-methylphenyl]prop-2-enoic acid is Cc1ccc(/C=C/C(=O)O)cc1Oc1cc(Cl)cc(Cl)c1.
What is the InChIKey of (E)-3-[3-(3,5-dichlorophenoxy)-4-methylphenyl]prop-2-enoic acid?
The InChIKey is AQHLEXYCAZQSLB-SNAWJCMRSA-N. The full InChI is InChI=1S/C16H12Cl2O3/c1-10-2-3-11(4-5-16(19)20)6-15(10)21-14-8-12(17)7-13(18)9-14/h2-9H,1H3,(H,19,20)/b5-4+.
What are the key properties of (E)-3-[3-(3,5-dichlorophenoxy)-4-methylphenyl]prop-2-enoic acid?
(E)-3-[3-(3,5-dichlorophenoxy)-4-methylphenyl]prop-2-enoic acid has a molecular weight of 323.18 g/mol, XLogP of 5.19, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(3,5-dichlorophenoxy)-4-methylphenyl]prop-2-enoic acid is sourced from PubChem (CID 105407713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).