3-[3-[[(2-chloro-4-propan-2-yloxybenzoyl)amino]methyl]-4-methoxyphenyl]-2-fluorobenzoic acid

C25H23ClFNO5 — CID 59219284

IUPAC3-[3-[[(2-chloro-4-propan-2-yloxybenzoyl)amino]methyl]-4-methoxyphenyl]-2-fluorobenzoic acid
SMILESCOc1ccc(-c2cccc(C(=O)O)c2F)cc1CNC(=O)c1ccc(OC(C)C)cc1Cl
InChIInChI=1S/C25H23ClFNO5/c1-14(2)33-17-8-9-19(21(26)12-17)24(29)28-13-16-11-15(7-10-22(16)32-3)18-5-4-6-20(23(18)27)25(30)31/h4-12,14H,13H2,1-3H3,(H,28,29)(H,30,31)
InChIKeyOVHZWLFZUBIGRX-UHFFFAOYSA-N
MW471.91 g/mol
LogP5.57
Rot. Bonds8

About 3-[3-[[(2-chloro-4-propan-2-yloxybenzoyl)amino]methyl]-4-methoxyphenyl]-2-fluorobenzoic acid

3-[3-[[(2-chloro-4-propan-2-yloxybenzoyl)amino]methyl]-4-methoxyphenyl]-2-fluorobenzoic acid (PubChem CID 59219284) has the molecular formula C25H23ClFNO5 and a molecular weight of 471.91 g/mol. Its IUPAC name is 3-[3-[[(2-chloro-4-propan-2-yloxybenzoyl)amino]methyl]-4-methoxyphenyl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name3-[3-[[(2-chloro-4-propan-2-yloxybenzoyl)amino]methyl]-4-methoxyphenyl]-2-fluorobenzoic acid
PubChem CID59219284
Molecular FormulaC25H23ClFNO5
Molecular Weight471.91 g/mol
Exact Mass471.12
IUPAC Name3-[3-[[(2-chloro-4-propan-2-yloxybenzoyl)amino]methyl]-4-methoxyphenyl]-2-fluorobenzoic acid
SMILESCOc1ccc(-c2cccc(C(=O)O)c2F)cc1CNC(=O)c1ccc(OC(C)C)cc1Cl
InChIInChI=1S/C25H23ClFNO5/c1-14(2)33-17-8-9-19(21(26)12-17)24(29)28-13-16-11-15(7-10-22(16)32-3)18-5-4-6-20(23(18)27)25(30)31/h4-12,14H,13H2,1-3H3,(H,28,29)(H,30,31)
InChIKeyOVHZWLFZUBIGRX-UHFFFAOYSA-N
XLogP5.57
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.91
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[3-[[(2-chloro-4-propan-2-yloxybenzoyl)amino]methyl]-4-methoxyphenyl]-2-fluorobenzoic acid with MolForge

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Related Compounds

3-[3-[[(2,4-dichlorobenzoyl)amino]methyl]-4-methoxyphenyl]-2-fluorobenzoic acid
CID 59219006
5-[3-[[(2-chloro-4-propan-2-yloxybenzoyl)amino]methyl]-4-methoxyphenyl]-2-methoxybenzoic acid
CID 59219194
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-propan-2-yloxybenzamide
CID 89092679
2,4-dichloro-N-[[5-(2-fluoro-3-formylphenyl)-2-methoxyphenyl]methyl]benzamide
CID 89092722
2-chloro-5-[3-[[(2,4-dichlorobenzoyl)amino]methyl]-4-methoxyphenyl]benzoic acid
CID 59219274
3-[3-[[2-(2-chloro-4-propan-2-yloxybenzoyl)pyrrol-2-yl]methyl]-4-propoxyphenyl]-2-fluorobenzoic acid
CID 90737313
2,4-dichloro-N-[[5-(2-fluoro-5-formylphenyl)-2-methoxyphenyl]methyl]benzamide
CID 89092609
methyl 2-fluoro-3-[4-methoxy-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]benzoate
CID 59219271
4-[3-[[(2-chloro-4-propoxybenzoyl)amino]methyl]-4-methoxyphenyl]thiophene-2-carboxylic acid
CID 59219070
2,4-dichloro-N-[[5-(3-formylphenyl)-2-propan-2-yloxyphenyl]methyl]benzamide
CID 89092727
3-[3-[3-[[(2,4-dichlorobenzoyl)amino]methyl]-4-methoxyphenyl]phenyl]propanoic acid
CID 59219280

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[(2-chloro-4-propan-2-yloxybenzoyl)amino]methyl]-4-methoxyphenyl]-2-fluorobenzoic acid?
The IUPAC name of 3-[3-[[(2-chloro-4-propan-2-yloxybenzoyl)amino]methyl]-4-methoxyphenyl]-2-fluorobenzoic acid (CID 59219284) is 3-[3-[[(2-chloro-4-propan-2-yloxybenzoyl)amino]methyl]-4-methoxyphenyl]-2-fluorobenzoic acid.
What is the SMILES notation for 3-[3-[[(2-chloro-4-propan-2-yloxybenzoyl)amino]methyl]-4-methoxyphenyl]-2-fluorobenzoic acid?
The canonical SMILES for 3-[3-[[(2-chloro-4-propan-2-yloxybenzoyl)amino]methyl]-4-methoxyphenyl]-2-fluorobenzoic acid is COc1ccc(-c2cccc(C(=O)O)c2F)cc1CNC(=O)c1ccc(OC(C)C)cc1Cl.
What is the InChIKey of 3-[3-[[(2-chloro-4-propan-2-yloxybenzoyl)amino]methyl]-4-methoxyphenyl]-2-fluorobenzoic acid?
The InChIKey is OVHZWLFZUBIGRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClFNO5/c1-14(2)33-17-8-9-19(21(26)12-17)24(29)28-13-16-11-15(7-10-22(16)32-3)18-5-4-6-20(23(18)27)25(30)31/h4-12,14H,13H2,1-3H3,(H,28,29)(H,30,31).
What are the key properties of 3-[3-[[(2-chloro-4-propan-2-yloxybenzoyl)amino]methyl]-4-methoxyphenyl]-2-fluorobenzoic acid?
3-[3-[[(2-chloro-4-propan-2-yloxybenzoyl)amino]methyl]-4-methoxyphenyl]-2-fluorobenzoic acid has a molecular weight of 471.91 g/mol, XLogP of 5.57, 8 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-propan-2-yloxybenzoyl)amino]methyl]-4-methoxyphenyl]-2-fluorobenzoic acid is sourced from PubChem (CID 59219284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).