4-[1-[[[4-(2-chlorophenyl)phenyl]-methoxymethylidene]amino]ethenyl]-2-fluorobenzoic acid

C23H17ClFNO3 — CID 143784141

IUPAC4-[1-[[[4-(2-chlorophenyl)phenyl]-methoxymethylidene]amino]ethenyl]-2-fluorobenzoic acid
SMILESC=C(/N=C(\OC)c1ccc(-c2ccccc2Cl)cc1)c1ccc(C(=O)O)c(F)c1
InChIInChI=1S/C23H17ClFNO3/c1-14(17-11-12-19(23(27)28)21(25)13-17)26-22(29-2)16-9-7-15(8-10-16)18-5-3-4-6-20(18)24/h3-13H,1H2,2H3,(H,27,28)/b26-22-
InChIKeyCWMGNHDPFUXOKP-ROMGYVFFSA-N
MW409.84 g/mol
LogP5.91
Rot. Bonds5

About 4-[1-[[[4-(2-chlorophenyl)phenyl]-methoxymethylidene]amino]ethenyl]-2-fluorobenzoic acid

4-[1-[[[4-(2-chlorophenyl)phenyl]-methoxymethylidene]amino]ethenyl]-2-fluorobenzoic acid (PubChem CID 143784141) has the molecular formula C23H17ClFNO3 and a molecular weight of 409.84 g/mol. Its IUPAC name is 4-[1-[[[4-(2-chlorophenyl)phenyl]-methoxymethylidene]amino]ethenyl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-[1-[[[4-(2-chlorophenyl)phenyl]-methoxymethylidene]amino]ethenyl]-2-fluorobenzoic acid
PubChem CID143784141
Molecular FormulaC23H17ClFNO3
Molecular Weight409.84 g/mol
Exact Mass409.09
IUPAC Name4-[1-[[[4-(2-chlorophenyl)phenyl]-methoxymethylidene]amino]ethenyl]-2-fluorobenzoic acid
SMILESC=C(/N=C(\OC)c1ccc(-c2ccccc2Cl)cc1)c1ccc(C(=O)O)c(F)c1
InChIInChI=1S/C23H17ClFNO3/c1-14(17-11-12-19(23(27)28)21(25)13-17)26-22(29-2)16-9-7-15(8-10-16)18-5-3-4-6-20(18)24/h3-13H,1H2,2H3,(H,27,28)/b26-22-
InChIKeyCWMGNHDPFUXOKP-ROMGYVFFSA-N
XLogP5.91
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.84
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[[[4-(2-chlorophenyl)phenyl]-methoxymethylidene]amino]ethenyl]-2-fluorobenzoic acid?
The IUPAC name of 4-[1-[[[4-(2-chlorophenyl)phenyl]-methoxymethylidene]amino]ethenyl]-2-fluorobenzoic acid (CID 143784141) is 4-[1-[[[4-(2-chlorophenyl)phenyl]-methoxymethylidene]amino]ethenyl]-2-fluorobenzoic acid.
What is the SMILES notation for 4-[1-[[[4-(2-chlorophenyl)phenyl]-methoxymethylidene]amino]ethenyl]-2-fluorobenzoic acid?
The canonical SMILES for 4-[1-[[[4-(2-chlorophenyl)phenyl]-methoxymethylidene]amino]ethenyl]-2-fluorobenzoic acid is C=C(/N=C(\OC)c1ccc(-c2ccccc2Cl)cc1)c1ccc(C(=O)O)c(F)c1.
What is the InChIKey of 4-[1-[[[4-(2-chlorophenyl)phenyl]-methoxymethylidene]amino]ethenyl]-2-fluorobenzoic acid?
The InChIKey is CWMGNHDPFUXOKP-ROMGYVFFSA-N. The full InChI is InChI=1S/C23H17ClFNO3/c1-14(17-11-12-19(23(27)28)21(25)13-17)26-22(29-2)16-9-7-15(8-10-16)18-5-3-4-6-20(18)24/h3-13H,1H2,2H3,(H,27,28)/b26-22-.
What are the key properties of 4-[1-[[[4-(2-chlorophenyl)phenyl]-methoxymethylidene]amino]ethenyl]-2-fluorobenzoic acid?
4-[1-[[[4-(2-chlorophenyl)phenyl]-methoxymethylidene]amino]ethenyl]-2-fluorobenzoic acid has a molecular weight of 409.84 g/mol, XLogP of 5.91, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[[[4-(2-chlorophenyl)phenyl]-methoxymethylidene]amino]ethenyl]-2-fluorobenzoic acid is sourced from PubChem (CID 143784141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).