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

C17H12ClFO2 — CID 150662250

IUPAC(E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)ethenyl]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(/C=C/c2ccc(F)cc2Cl)cc1
InChIInChI=1S/C17H12ClFO2/c18-16-11-15(19)9-8-14(16)7-5-12-1-3-13(4-2-12)6-10-17(20)21/h1-11H,(H,20,21)/b7-5+,10-6+
InChIKeyJECWSRZGYHTUTR-YLNKAEQOSA-N
MW302.73 g/mol
LogP4.75
Rot. Bonds4

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

(E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)ethenyl]phenyl]prop-2-enoic acid (PubChem CID 150662250) has the molecular formula C17H12ClFO2 and a molecular weight of 302.73 g/mol. Its IUPAC name is (E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)ethenyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)ethenyl]phenyl]prop-2-enoic acid
PubChem CID150662250
Molecular FormulaC17H12ClFO2
Molecular Weight302.73 g/mol
Exact Mass302.05
IUPAC Name(E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)ethenyl]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(/C=C/c2ccc(F)cc2Cl)cc1
InChIInChI=1S/C17H12ClFO2/c18-16-11-15(19)9-8-14(16)7-5-12-1-3-13(4-2-12)6-10-17(20)21/h1-11H,(H,20,21)/b7-5+,10-6+
InChIKeyJECWSRZGYHTUTR-YLNKAEQOSA-N
XLogP4.75
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.73
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(2,4-difluorophenyl)prop-2-enoic acid
CID 5374945
3-[2-(2-chloro-4-fluorophenoxy)-5-fluorophenyl]prop-2-enoic acid
CID 77000074
3-(5-fluoro-2-formylphenyl)prop-2-enoic acid
CID 169460406
3-(4-fluoro-2-formylphenyl)prop-2-enoic acid
CID 169460407
(E)-3-(4-bromo-2-chlorophenyl)prop-2-enoic acid
CID 52982958
3-(2-amino-4-fluorophenyl)prop-2-enoic acid
CID 169460317
(E)-3-(4-chlorophenyl)prop-2-enoic acid;silver
CID 88781807
3-(7-fluorophenanthren-2-yl)prop-2-enoic acid
CID 54156492
3-[2-(2-chloro-4-fluorophenoxy)phenyl]prop-2-enoic acid
CID 76886621
(E)-3-[3-chloro-4-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]phenyl]-N-hydroxyprop-2-enamide
CID 11508464
2-acetamidobutanoic acid;but-2-ynedioic acid;3-(2-chloro-4-fluorophenyl)prop-2-enoic acid
CID 70198831
3-(2-amino-5-fluorophenyl)prop-2-enoic acid
CID 123339785

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)ethenyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)ethenyl]phenyl]prop-2-enoic acid (CID 150662250) is (E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)ethenyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)ethenyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)ethenyl]phenyl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(/C=C/c2ccc(F)cc2Cl)cc1.
What is the InChIKey of (E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)ethenyl]phenyl]prop-2-enoic acid?
The InChIKey is JECWSRZGYHTUTR-YLNKAEQOSA-N. The full InChI is InChI=1S/C17H12ClFO2/c18-16-11-15(19)9-8-14(16)7-5-12-1-3-13(4-2-12)6-10-17(20)21/h1-11H,(H,20,21)/b7-5+,10-6+.
What are the key properties of (E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)ethenyl]phenyl]prop-2-enoic acid?
(E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)ethenyl]phenyl]prop-2-enoic acid has a molecular weight of 302.73 g/mol, XLogP of 4.75, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)ethenyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 150662250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).