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

C25H17ClFNO3 — CID 67124783

IUPAC3-(4-chloro-3-fluorophenyl)-2-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enoic acid
SMILESO=C(O)C(=Cc1ccc(Cl)c(F)c1)c1ccc(OCc2ccc3ccccc3n2)cc1
InChIInChI=1S/C25H17ClFNO3/c26-22-12-5-16(14-23(22)27)13-21(25(29)30)17-7-10-20(11-8-17)31-15-19-9-6-18-3-1-2-4-24(18)28-19/h1-14H,15H2,(H,29,30)
InChIKeyMBOHYLWDIPVFSF-UHFFFAOYSA-N
MW433.87 g/mol
LogP6.23
Rot. Bonds6

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

3-(4-chloro-3-fluorophenyl)-2-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enoic acid (PubChem CID 67124783) has the molecular formula C25H17ClFNO3 and a molecular weight of 433.87 g/mol. Its IUPAC name is 3-(4-chloro-3-fluorophenyl)-2-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-(4-chloro-3-fluorophenyl)-2-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enoic acid
PubChem CID67124783
Molecular FormulaC25H17ClFNO3
Molecular Weight433.87 g/mol
Exact Mass433.09
IUPAC Name3-(4-chloro-3-fluorophenyl)-2-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enoic acid
SMILESO=C(O)C(=Cc1ccc(Cl)c(F)c1)c1ccc(OCc2ccc3ccccc3n2)cc1
InChIInChI=1S/C25H17ClFNO3/c26-22-12-5-16(14-23(22)27)13-21(25(29)30)17-7-10-20(11-8-17)31-15-19-9-6-18-3-1-2-4-24(18)28-19/h1-14H,15H2,(H,29,30)
InChIKeyMBOHYLWDIPVFSF-UHFFFAOYSA-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 3-(4-chloro-3-fluorophenyl)-2-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enoic acid?
The IUPAC name of 3-(4-chloro-3-fluorophenyl)-2-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enoic acid (CID 67124783) is 3-(4-chloro-3-fluorophenyl)-2-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-(4-chloro-3-fluorophenyl)-2-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-(4-chloro-3-fluorophenyl)-2-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enoic acid is O=C(O)C(=Cc1ccc(Cl)c(F)c1)c1ccc(OCc2ccc3ccccc3n2)cc1.
What is the InChIKey of 3-(4-chloro-3-fluorophenyl)-2-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enoic acid?
The InChIKey is MBOHYLWDIPVFSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17ClFNO3/c26-22-12-5-16(14-23(22)27)13-21(25(29)30)17-7-10-20(11-8-17)31-15-19-9-6-18-3-1-2-4-24(18)28-19/h1-14H,15H2,(H,29,30).
What are the key properties of 3-(4-chloro-3-fluorophenyl)-2-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enoic acid?
3-(4-chloro-3-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 3-(4-chloro-3-fluorophenyl)-2-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enoic acid is sourced from PubChem (CID 67124783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).