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

C25H17ClFNO3 — CID 70168488

IUPAC(E)-3-(4-chloro-2-fluorophenyl)-2-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enoic acid
SMILESO=C(O)/C(=C/c1ccc(Cl)cc1F)c1ccc(OCc2ccc3ccccc3n2)cc1
InChIInChI=1S/C25H17ClFNO3/c26-19-9-5-18(23(27)14-19)13-22(25(29)30)16-7-11-21(12-8-16)31-15-20-10-6-17-3-1-2-4-24(17)28-20/h1-14H,15H2,(H,29,30)/b22-13+
InChIKeySVMRWKGTXZPIRY-LPYMAVHISA-N
MW433.87 g/mol
LogP6.23
Rot. Bonds6

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

(E)-3-(4-chloro-2-fluorophenyl)-2-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enoic acid (PubChem CID 70168488) has the molecular formula C25H17ClFNO3 and a molecular weight of 433.87 g/mol. Its IUPAC name is (E)-3-(4-chloro-2-fluorophenyl)-2-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(4-chloro-2-fluorophenyl)-2-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enoic acid
PubChem CID70168488
Molecular FormulaC25H17ClFNO3
Molecular Weight433.87 g/mol
Exact Mass433.09
IUPAC Name(E)-3-(4-chloro-2-fluorophenyl)-2-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enoic acid
SMILESO=C(O)/C(=C/c1ccc(Cl)cc1F)c1ccc(OCc2ccc3ccccc3n2)cc1
InChIInChI=1S/C25H17ClFNO3/c26-19-9-5-18(23(27)14-19)13-22(25(29)30)16-7-11-21(12-8-16)31-15-20-10-6-17-3-1-2-4-24(17)28-20/h1-14H,15H2,(H,29,30)/b22-13+
InChIKeySVMRWKGTXZPIRY-LPYMAVHISA-N
XLogP6.23
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.87
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-chloro-2-fluorophenyl)-2-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-(4-chloro-2-fluorophenyl)-2-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enoic acid (CID 70168488) is (E)-3-(4-chloro-2-fluorophenyl)-2-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-(4-chloro-2-fluorophenyl)-2-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-(4-chloro-2-fluorophenyl)-2-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enoic acid is O=C(O)/C(=C/c1ccc(Cl)cc1F)c1ccc(OCc2ccc3ccccc3n2)cc1.
What is the InChIKey of (E)-3-(4-chloro-2-fluorophenyl)-2-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enoic acid?
The InChIKey is SVMRWKGTXZPIRY-LPYMAVHISA-N. The full InChI is InChI=1S/C25H17ClFNO3/c26-19-9-5-18(23(27)14-19)13-22(25(29)30)16-7-11-21(12-8-16)31-15-20-10-6-17-3-1-2-4-24(17)28-20/h1-14H,15H2,(H,29,30)/b22-13+.
What are the key properties of (E)-3-(4-chloro-2-fluorophenyl)-2-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enoic acid?
(E)-3-(4-chloro-2-fluorophenyl)-2-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enoic acid has a molecular weight of 433.87 g/mol, XLogP of 6.23, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-chloro-2-fluorophenyl)-2-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enoic acid is sourced from PubChem (CID 70168488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).