3-[3-[[(2-chloro-4-propoxybenzoyl)amino]methyl]-4-propoxyphenyl]-2-fluorobenzoic acid

C27H27ClFNO5 — CID 59219230

IUPAC3-[3-[[(2-chloro-4-propoxybenzoyl)amino]methyl]-4-propoxyphenyl]-2-fluorobenzoic acid
SMILESCCCOc1ccc(C(=O)NCc2cc(-c3cccc(C(=O)O)c3F)ccc2OCCC)c(Cl)c1
InChIInChI=1S/C27H27ClFNO5/c1-3-12-34-19-9-10-21(23(28)15-19)26(31)30-16-18-14-17(8-11-24(18)35-13-4-2)20-6-5-7-22(25(20)29)27(32)33/h5-11,14-15H,3-4,12-13,16H2,1-2H3,(H,30,31)(H,32,33)
InChIKeyNLMZQTYUNWIOPJ-UHFFFAOYSA-N
MW499.97 g/mol
LogP6.35
Rot. Bonds11

About 3-[3-[[(2-chloro-4-propoxybenzoyl)amino]methyl]-4-propoxyphenyl]-2-fluorobenzoic acid

3-[3-[[(2-chloro-4-propoxybenzoyl)amino]methyl]-4-propoxyphenyl]-2-fluorobenzoic acid (PubChem CID 59219230) has the molecular formula C27H27ClFNO5 and a molecular weight of 499.97 g/mol. Its IUPAC name is 3-[3-[[(2-chloro-4-propoxybenzoyl)amino]methyl]-4-propoxyphenyl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name3-[3-[[(2-chloro-4-propoxybenzoyl)amino]methyl]-4-propoxyphenyl]-2-fluorobenzoic acid
PubChem CID59219230
Molecular FormulaC27H27ClFNO5
Molecular Weight499.97 g/mol
Exact Mass499.16
IUPAC Name3-[3-[[(2-chloro-4-propoxybenzoyl)amino]methyl]-4-propoxyphenyl]-2-fluorobenzoic acid
SMILESCCCOc1ccc(C(=O)NCc2cc(-c3cccc(C(=O)O)c3F)ccc2OCCC)c(Cl)c1
InChIInChI=1S/C27H27ClFNO5/c1-3-12-34-19-9-10-21(23(28)15-19)26(31)30-16-18-14-17(8-11-24(18)35-13-4-2)20-6-5-7-22(25(20)29)27(32)33/h5-11,14-15H,3-4,12-13,16H2,1-2H3,(H,30,31)(H,32,33)
InChIKeyNLMZQTYUNWIOPJ-UHFFFAOYSA-N
XLogP6.35
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.97
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[3-[[(2-chloro-4-propoxybenzoyl)amino]methyl]-4-propoxyphenyl]-2-fluorobenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[3-[[(2-chloro-4-propan-2-yloxybenzoyl)amino]methyl]-4-methoxyphenyl]-2-fluorobenzoic acid
CID 59219284
3-[3-[[(2,4-dichlorobenzoyl)amino]methyl]-4-methoxyphenyl]-2-fluorobenzoic acid
CID 59219006
2-chloro-N-[[5-(4-fluoro-5-formyl-2-methylphenyl)-2-propoxyphenyl]methyl]-4-propoxybenzamide
CID 89092796
2-chloro-N-[[5-(3-fluoro-5-formylphenyl)-2-propoxyphenyl]methyl]-4-propoxybenzamide
CID 89092745
3-[3-[[(2,4-dichlorobenzoyl)amino]methyl]-4-propoxyphenyl]-5-fluorobenzoic acid
CID 59219172
3-[3-[[2-(2-chloro-4-propan-2-yloxybenzoyl)pyrrol-2-yl]methyl]-4-propoxyphenyl]-2-fluorobenzoic acid
CID 90737313
4-[3-[[(2-chloro-4-propoxybenzoyl)amino]methyl]-4-methoxyphenyl]thiophene-2-carboxylic acid
CID 59219070
2-chloro-N-[[5-(3-fluoro-5-formylphenyl)-2-methoxyphenyl]methyl]-4-propoxybenzamide
CID 89092645
2-chloro-N-[[5-(3-formylphenyl)-2-hydroxyphenyl]methyl]-4-propoxybenzamide
CID 89092614
2,4-dichloro-N-[[5-(2-fluoro-3-formylphenyl)-2-methoxyphenyl]methyl]benzamide
CID 89092722
5-[3-[[(2-chloro-4-propan-2-yloxybenzoyl)amino]methyl]-4-methoxyphenyl]-2-methoxybenzoic acid
CID 59219194
[2-[[3-[[(2-chloro-4-propoxybenzoyl)amino]methyl]-4-ethoxyphenyl]methyl]oxolan-2-yl] hydrogen carbonate
CID 67957910

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[(2-chloro-4-propoxybenzoyl)amino]methyl]-4-propoxyphenyl]-2-fluorobenzoic acid?
The IUPAC name of 3-[3-[[(2-chloro-4-propoxybenzoyl)amino]methyl]-4-propoxyphenyl]-2-fluorobenzoic acid (CID 59219230) is 3-[3-[[(2-chloro-4-propoxybenzoyl)amino]methyl]-4-propoxyphenyl]-2-fluorobenzoic acid.
What is the SMILES notation for 3-[3-[[(2-chloro-4-propoxybenzoyl)amino]methyl]-4-propoxyphenyl]-2-fluorobenzoic acid?
The canonical SMILES for 3-[3-[[(2-chloro-4-propoxybenzoyl)amino]methyl]-4-propoxyphenyl]-2-fluorobenzoic acid is CCCOc1ccc(C(=O)NCc2cc(-c3cccc(C(=O)O)c3F)ccc2OCCC)c(Cl)c1.
What is the InChIKey of 3-[3-[[(2-chloro-4-propoxybenzoyl)amino]methyl]-4-propoxyphenyl]-2-fluorobenzoic acid?
The InChIKey is NLMZQTYUNWIOPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClFNO5/c1-3-12-34-19-9-10-21(23(28)15-19)26(31)30-16-18-14-17(8-11-24(18)35-13-4-2)20-6-5-7-22(25(20)29)27(32)33/h5-11,14-15H,3-4,12-13,16H2,1-2H3,(H,30,31)(H,32,33).
What are the key properties of 3-[3-[[(2-chloro-4-propoxybenzoyl)amino]methyl]-4-propoxyphenyl]-2-fluorobenzoic acid?
3-[3-[[(2-chloro-4-propoxybenzoyl)amino]methyl]-4-propoxyphenyl]-2-fluorobenzoic acid has a molecular weight of 499.97 g/mol, XLogP of 6.35, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[(2-chloro-4-propoxybenzoyl)amino]methyl]-4-propoxyphenyl]-2-fluorobenzoic acid is sourced from PubChem (CID 59219230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).