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

C17H15ClO3 — CID 114858813

IUPAC(E)-3-[4-chloro-2-(3-ethylphenoxy)phenyl]prop-2-enoic acid
SMILESCCc1cccc(Oc2cc(Cl)ccc2/C=C/C(=O)O)c1
InChIInChI=1S/C17H15ClO3/c1-2-12-4-3-5-15(10-12)21-16-11-14(18)8-6-13(16)7-9-17(19)20/h3-11H,2H2,1H3,(H,19,20)/b9-7+
InChIKeyDPVROKCPEDCLGW-VQHVLOKHSA-N
MW302.76 g/mol
LogP4.79
Rot. Bonds5

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

(E)-3-[4-chloro-2-(3-ethylphenoxy)phenyl]prop-2-enoic acid (PubChem CID 114858813) has the molecular formula C17H15ClO3 and a molecular weight of 302.76 g/mol. Its IUPAC name is (E)-3-[4-chloro-2-(3-ethylphenoxy)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-chloro-2-(3-ethylphenoxy)phenyl]prop-2-enoic acid
PubChem CID114858813
Molecular FormulaC17H15ClO3
Molecular Weight302.76 g/mol
Exact Mass302.07
IUPAC Name(E)-3-[4-chloro-2-(3-ethylphenoxy)phenyl]prop-2-enoic acid
SMILESCCc1cccc(Oc2cc(Cl)ccc2/C=C/C(=O)O)c1
InChIInChI=1S/C17H15ClO3/c1-2-12-4-3-5-15(10-12)21-16-11-14(18)8-6-13(16)7-9-17(19)20/h3-11H,2H2,1H3,(H,19,20)/b9-7+
InChIKeyDPVROKCPEDCLGW-VQHVLOKHSA-N
XLogP4.79
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.76
LogP ≤ 54.79
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-(3-ethylphenoxy)-5-fluorophenyl]prop-2-enoic acid
CID 106531653
1-[4-chloro-2-(3-ethylphenoxy)phenyl]-N-methylmethanamine
CID 114855010
3-[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 22686650
(E)-3-[4-bromo-2-(3,5-dichlorophenoxy)phenyl]prop-2-enoic acid
CID 43622106
4-chloro-2-(3-ethoxyphenoxy)benzaldehyde
CID 114844906
(E)-3-[2-(3-chlorophenoxy)-3-pyridinyl]prop-2-enoic acid
CID 114057080
(2E,4E)-5-(3-ethylphenyl)penta-2,4-dienoic acid
CID 22003641
3-[2-[3-(3-phenoxyphenyl)prop-1-enyl]phenyl]prop-2-enoic acid
CID 70238101
3-(2-phenoxyphenyl)prop-2-enoic acid
CID 737422
(E)-3-[3-[(3-ethylphenoxy)methyl]-4-methoxyphenyl]prop-2-enoic acid
CID 6033776
3-[3-[(5-chloro-2-methylphenoxy)methyl]phenyl]prop-2-enoic acid
CID 77077082
(E)-3-[2-[(3-chlorophenyl)methoxy]-3-methylphenyl]prop-2-enoic acid
CID 115957240

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-chloro-2-(3-ethylphenoxy)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-chloro-2-(3-ethylphenoxy)phenyl]prop-2-enoic acid (CID 114858813) is (E)-3-[4-chloro-2-(3-ethylphenoxy)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-chloro-2-(3-ethylphenoxy)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-chloro-2-(3-ethylphenoxy)phenyl]prop-2-enoic acid is CCc1cccc(Oc2cc(Cl)ccc2/C=C/C(=O)O)c1.
What is the InChIKey of (E)-3-[4-chloro-2-(3-ethylphenoxy)phenyl]prop-2-enoic acid?
The InChIKey is DPVROKCPEDCLGW-VQHVLOKHSA-N. The full InChI is InChI=1S/C17H15ClO3/c1-2-12-4-3-5-15(10-12)21-16-11-14(18)8-6-13(16)7-9-17(19)20/h3-11H,2H2,1H3,(H,19,20)/b9-7+.
What are the key properties of (E)-3-[4-chloro-2-(3-ethylphenoxy)phenyl]prop-2-enoic acid?
(E)-3-[4-chloro-2-(3-ethylphenoxy)phenyl]prop-2-enoic acid has a molecular weight of 302.76 g/mol, XLogP of 4.79, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-chloro-2-(3-ethylphenoxy)phenyl]prop-2-enoic acid is sourced from PubChem (CID 114858813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).