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

C22H16Cl2FNO4 — CID 59219006

IUPAC3-[3-[[(2,4-dichlorobenzoyl)amino]methyl]-4-methoxyphenyl]-2-fluorobenzoic acid
SMILESCOc1ccc(-c2cccc(C(=O)O)c2F)cc1CNC(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C22H16Cl2FNO4/c1-30-19-8-5-12(15-3-2-4-17(20(15)25)22(28)29)9-13(19)11-26-21(27)16-7-6-14(23)10-18(16)24/h2-10H,11H2,1H3,(H,26,27)(H,28,29)
InChIKeyPBJFNDUUDSZNKR-UHFFFAOYSA-N
MW448.28 g/mol
LogP5.44
Rot. Bonds6

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

3-[3-[[(2,4-dichlorobenzoyl)amino]methyl]-4-methoxyphenyl]-2-fluorobenzoic acid (PubChem CID 59219006) has the molecular formula C22H16Cl2FNO4 and a molecular weight of 448.28 g/mol. Its IUPAC name is 3-[3-[[(2,4-dichlorobenzoyl)amino]methyl]-4-methoxyphenyl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name3-[3-[[(2,4-dichlorobenzoyl)amino]methyl]-4-methoxyphenyl]-2-fluorobenzoic acid
PubChem CID59219006
Molecular FormulaC22H16Cl2FNO4
Molecular Weight448.28 g/mol
Exact Mass447.04
IUPAC Name3-[3-[[(2,4-dichlorobenzoyl)amino]methyl]-4-methoxyphenyl]-2-fluorobenzoic acid
SMILESCOc1ccc(-c2cccc(C(=O)O)c2F)cc1CNC(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C22H16Cl2FNO4/c1-30-19-8-5-12(15-3-2-4-17(20(15)25)22(28)29)9-13(19)11-26-21(27)16-7-6-14(23)10-18(16)24/h2-10H,11H2,1H3,(H,26,27)(H,28,29)
InChIKeyPBJFNDUUDSZNKR-UHFFFAOYSA-N
XLogP5.44
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.28
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[3-[[(2-chloro-4-propan-2-yloxybenzoyl)amino]methyl]-4-methoxyphenyl]-2-fluorobenzoic acid
CID 59219284
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-chloro-4-propoxybenzoyl)amino]methyl]-4-propoxyphenyl]-2-fluorobenzoic acid
CID 59219230
2,4-dichloro-N-[[5-(2-fluoro-5-formylphenyl)-2-methoxyphenyl]methyl]benzamide
CID 89092609
3-[3-[3-[[(2,4-dichlorobenzoyl)amino]methyl]-4-methoxyphenyl]phenyl]propanoic acid
CID 59219280
2-[[3-[3-[[(2,4-dichlorobenzoyl)amino]methyl]-4-methoxyphenyl]phenyl]methylidene]butanoic acid
CID 68634431
2,4-dichloro-N-[[5-(5-formylfuran-2-yl)-2-methoxyphenyl]methyl]benzamide
CID 89092764
5-[3-[[(2-chloro-4-propan-2-yloxybenzoyl)amino]methyl]-4-methoxyphenyl]-2-methoxybenzoic acid
CID 59219194
5-chloro-2-fluoro-N-[(2-methoxyphenyl)methyl]benzamide
CID 26586354
methyl 2-fluoro-3-[4-methoxy-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]benzoate
CID 59219271
3-[3-[[(2,4-dichlorobenzoyl)amino]methyl]-4-propoxyphenyl]-5-fluorobenzoic acid
CID 59219172

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[(2,4-dichlorobenzoyl)amino]methyl]-4-methoxyphenyl]-2-fluorobenzoic acid?
The IUPAC name of 3-[3-[[(2,4-dichlorobenzoyl)amino]methyl]-4-methoxyphenyl]-2-fluorobenzoic acid (CID 59219006) is 3-[3-[[(2,4-dichlorobenzoyl)amino]methyl]-4-methoxyphenyl]-2-fluorobenzoic acid.
What is the SMILES notation for 3-[3-[[(2,4-dichlorobenzoyl)amino]methyl]-4-methoxyphenyl]-2-fluorobenzoic acid?
The canonical SMILES for 3-[3-[[(2,4-dichlorobenzoyl)amino]methyl]-4-methoxyphenyl]-2-fluorobenzoic acid is COc1ccc(-c2cccc(C(=O)O)c2F)cc1CNC(=O)c1ccc(Cl)cc1Cl.
What is the InChIKey of 3-[3-[[(2,4-dichlorobenzoyl)amino]methyl]-4-methoxyphenyl]-2-fluorobenzoic acid?
The InChIKey is PBJFNDUUDSZNKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16Cl2FNO4/c1-30-19-8-5-12(15-3-2-4-17(20(15)25)22(28)29)9-13(19)11-26-21(27)16-7-6-14(23)10-18(16)24/h2-10H,11H2,1H3,(H,26,27)(H,28,29).
What are the key properties of 3-[3-[[(2,4-dichlorobenzoyl)amino]methyl]-4-methoxyphenyl]-2-fluorobenzoic acid?
3-[3-[[(2,4-dichlorobenzoyl)amino]methyl]-4-methoxyphenyl]-2-fluorobenzoic acid has a molecular weight of 448.28 g/mol, XLogP of 5.44, 6 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-methoxyphenyl]-2-fluorobenzoic acid is sourced from PubChem (CID 59219006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).