3-[3-[[(2,4-dichlorobenzoyl)amino]methyl]-4-propoxyphenyl]-5-fluorobenzoic acid

C24H20Cl2FNO4 — CID 59219172

IUPAC3-[3-[[(2,4-dichlorobenzoyl)amino]methyl]-4-propoxyphenyl]-5-fluorobenzoic acid
SMILESCCCOc1ccc(-c2cc(F)cc(C(=O)O)c2)cc1CNC(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C24H20Cl2FNO4/c1-2-7-32-22-6-3-14(15-9-16(24(30)31)11-19(27)10-15)8-17(22)13-28-23(29)20-5-4-18(25)12-21(20)26/h3-6,8-12H,2,7,13H2,1H3,(H,28,29)(H,30,31)
InChIKeySQYFMYKCTPTNOV-UHFFFAOYSA-N
MW476.33 g/mol
LogP6.22
Rot. Bonds8

About 3-[3-[[(2,4-dichlorobenzoyl)amino]methyl]-4-propoxyphenyl]-5-fluorobenzoic acid

3-[3-[[(2,4-dichlorobenzoyl)amino]methyl]-4-propoxyphenyl]-5-fluorobenzoic acid (PubChem CID 59219172) has the molecular formula C24H20Cl2FNO4 and a molecular weight of 476.33 g/mol. Its IUPAC name is 3-[3-[[(2,4-dichlorobenzoyl)amino]methyl]-4-propoxyphenyl]-5-fluorobenzoic acid.

Molecular Properties

Compound Name3-[3-[[(2,4-dichlorobenzoyl)amino]methyl]-4-propoxyphenyl]-5-fluorobenzoic acid
PubChem CID59219172
Molecular FormulaC24H20Cl2FNO4
Molecular Weight476.33 g/mol
Exact Mass475.08
IUPAC Name3-[3-[[(2,4-dichlorobenzoyl)amino]methyl]-4-propoxyphenyl]-5-fluorobenzoic acid
SMILESCCCOc1ccc(-c2cc(F)cc(C(=O)O)c2)cc1CNC(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C24H20Cl2FNO4/c1-2-7-32-22-6-3-14(15-9-16(24(30)31)11-19(27)10-15)8-17(22)13-28-23(29)20-5-4-18(25)12-21(20)26/h3-6,8-12H,2,7,13H2,1H3,(H,28,29)(H,30,31)
InChIKeySQYFMYKCTPTNOV-UHFFFAOYSA-N
XLogP6.22
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.33
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-N-[[5-(3-fluoro-5-formylphenyl)-2-propoxyphenyl]methyl]-4-propoxybenzamide
CID 89092745
3-[3-[[2-(2,4-dichlorobenzoyl)pyrrol-2-yl]methyl]-4-propoxyphenyl]-5-fluorobenzoic acid
CID 90962168
3-[3-[[(2-chloro-4-propoxybenzoyl)amino]methyl]-4-propoxyphenyl]-2-fluorobenzoic acid
CID 59219230
2-chloro-N-[[5-(3-fluoro-5-formylphenyl)-2-methoxyphenyl]methyl]-4-propoxybenzamide
CID 89092645
2-chloro-5-[3-[[(2,4-dichlorobenzoyl)amino]methyl]-4-methoxyphenyl]benzoic acid
CID 59219274
3-[3-[[2-(2-chloro-4-propoxybenzoyl)pyrrol-2-yl]methyl]-4-propoxyphenyl]-5-fluorobenzoic acid
CID 91509901
2-chloro-N-[[5-(4-fluoro-5-formyl-2-methylphenyl)-2-propoxyphenyl]methyl]-4-propoxybenzamide
CID 89092796
4-[3-[[(2-chloro-4-propoxybenzoyl)amino]methyl]-4-methoxyphenyl]thiophene-2-carboxylic acid
CID 59219070
3-[3-[[(2,4-dichlorobenzoyl)amino]methyl]-4-methoxyphenyl]-2-fluorobenzoic acid
CID 59219006
5-[4-butoxy-3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]pyridine-3-carboxylic acid
CID 52941520
3-(3-chloro-4-methoxycarbonylphenyl)-5-fluorobenzoic acid
CID 53228476
5-(3-chloro-4-fluorophenyl)-2-propoxybenzoic acid
CID 69110744

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[(2,4-dichlorobenzoyl)amino]methyl]-4-propoxyphenyl]-5-fluorobenzoic acid?
The IUPAC name of 3-[3-[[(2,4-dichlorobenzoyl)amino]methyl]-4-propoxyphenyl]-5-fluorobenzoic acid (CID 59219172) is 3-[3-[[(2,4-dichlorobenzoyl)amino]methyl]-4-propoxyphenyl]-5-fluorobenzoic acid.
What is the SMILES notation for 3-[3-[[(2,4-dichlorobenzoyl)amino]methyl]-4-propoxyphenyl]-5-fluorobenzoic acid?
The canonical SMILES for 3-[3-[[(2,4-dichlorobenzoyl)amino]methyl]-4-propoxyphenyl]-5-fluorobenzoic acid is CCCOc1ccc(-c2cc(F)cc(C(=O)O)c2)cc1CNC(=O)c1ccc(Cl)cc1Cl.
What is the InChIKey of 3-[3-[[(2,4-dichlorobenzoyl)amino]methyl]-4-propoxyphenyl]-5-fluorobenzoic acid?
The InChIKey is SQYFMYKCTPTNOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20Cl2FNO4/c1-2-7-32-22-6-3-14(15-9-16(24(30)31)11-19(27)10-15)8-17(22)13-28-23(29)20-5-4-18(25)12-21(20)26/h3-6,8-12H,2,7,13H2,1H3,(H,28,29)(H,30,31).
What are the key properties of 3-[3-[[(2,4-dichlorobenzoyl)amino]methyl]-4-propoxyphenyl]-5-fluorobenzoic acid?
3-[3-[[(2,4-dichlorobenzoyl)amino]methyl]-4-propoxyphenyl]-5-fluorobenzoic acid has a molecular weight of 476.33 g/mol, XLogP of 6.22, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[(2,4-dichlorobenzoyl)amino]methyl]-4-propoxyphenyl]-5-fluorobenzoic acid is sourced from PubChem (CID 59219172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).