3-[3-[[(4-chloro-2-fluorobenzoyl)amino]methyl]-2,4-dimethoxyphenyl]-2-propan-2-yloxypropanoic acid

C22H25ClFNO6 — CID 58912045

IUPAC3-[3-[[(4-chloro-2-fluorobenzoyl)amino]methyl]-2,4-dimethoxyphenyl]-2-propan-2-yloxypropanoic acid
SMILESCOc1ccc(CC(OC(C)C)C(=O)O)c(OC)c1CNC(=O)c1ccc(Cl)cc1F
InChIInChI=1S/C22H25ClFNO6/c1-12(2)31-19(22(27)28)9-13-5-8-18(29-3)16(20(13)30-4)11-25-21(26)15-7-6-14(23)10-17(15)24/h5-8,10,12,19H,9,11H2,1-4H3,(H,25,26)(H,27,28)
InChIKeyDVDZIGHMGFRJNU-UHFFFAOYSA-N
MW453.89 g/mol
LogP3.85
Rot. Bonds10

About 3-[3-[[(4-chloro-2-fluorobenzoyl)amino]methyl]-2,4-dimethoxyphenyl]-2-propan-2-yloxypropanoic acid

3-[3-[[(4-chloro-2-fluorobenzoyl)amino]methyl]-2,4-dimethoxyphenyl]-2-propan-2-yloxypropanoic acid (PubChem CID 58912045) has the molecular formula C22H25ClFNO6 and a molecular weight of 453.89 g/mol. Its IUPAC name is 3-[3-[[(4-chloro-2-fluorobenzoyl)amino]methyl]-2,4-dimethoxyphenyl]-2-propan-2-yloxypropanoic acid.

Molecular Properties

Compound Name3-[3-[[(4-chloro-2-fluorobenzoyl)amino]methyl]-2,4-dimethoxyphenyl]-2-propan-2-yloxypropanoic acid
PubChem CID58912045
Molecular FormulaC22H25ClFNO6
Molecular Weight453.89 g/mol
Exact Mass453.14
IUPAC Name3-[3-[[(4-chloro-2-fluorobenzoyl)amino]methyl]-2,4-dimethoxyphenyl]-2-propan-2-yloxypropanoic acid
SMILESCOc1ccc(CC(OC(C)C)C(=O)O)c(OC)c1CNC(=O)c1ccc(Cl)cc1F
InChIInChI=1S/C22H25ClFNO6/c1-12(2)31-19(22(27)28)9-13-5-8-18(29-3)16(20(13)30-4)11-25-21(26)15-7-6-14(23)10-17(15)24/h5-8,10,12,19H,9,11H2,1-4H3,(H,25,26)(H,27,28)
InChIKeyDVDZIGHMGFRJNU-UHFFFAOYSA-N
XLogP3.85
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.89
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[3-[[(4-chloro-2-fluorobenzoyl)amino]methyl]-2,4-dimethoxyphenyl]-2-propan-2-yloxypropanoic acid with MolForge

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Related Compounds

ethyl 3-[3-[[(4-chloro-2-fluorobenzoyl)amino]methyl]-4-methoxyphenyl]-2-propan-2-yloxypropanoate
CID 22494185
3-[3-[[(2,4-dichlorobenzoyl)amino]methyl]-4-propan-2-yloxyphenyl]-2-propan-2-yloxypropanoic acid
CID 22493937
N-[(5-amino-2-methoxyphenyl)methyl]-4-chloro-2-fluorobenzamide
CID 61014183
3-[3-[[(4-chloro-2-methylbenzoyl)amino]methyl]-4-methylphenyl]-2-propan-2-yloxypropanoic acid
CID 142055632
N-[(2,4-dichlorophenyl)methyl]-2,3,4-trimethoxybenzamide
CID 55329564
(2S)-3-(2-methoxy-5-methylphenyl)-2-propan-2-yloxypropanoic acid
CID 100546925
(2S)-3-(2,5-dimethoxyphenyl)-2-propan-2-yloxypropanoic acid
CID 100546355
(2R)-3-(2,4-dimethoxyphenyl)-2-propan-2-yloxypropanoic acid
CID 100545736
(2R)-3-(2-methoxy-5-methylphenyl)-2-propan-2-yloxypropanoic acid
CID 100546917
3-[3-[[[2-ethoxy-4-(4-methoxyphenyl)benzoyl]amino]methyl]-4-methoxyphenyl]-2-propan-2-yloxypropanoic acid
CID 20777344
5-chloro-2-fluoro-N-[(2,4,6-trimethoxyphenyl)methyl]benzamide
CID 87006791
1-(4-chloro-2-fluorophenyl)-2-(5-chloro-2-methoxyphenyl)ethanone
CID 63081738

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[(4-chloro-2-fluorobenzoyl)amino]methyl]-2,4-dimethoxyphenyl]-2-propan-2-yloxypropanoic acid?
The IUPAC name of 3-[3-[[(4-chloro-2-fluorobenzoyl)amino]methyl]-2,4-dimethoxyphenyl]-2-propan-2-yloxypropanoic acid (CID 58912045) is 3-[3-[[(4-chloro-2-fluorobenzoyl)amino]methyl]-2,4-dimethoxyphenyl]-2-propan-2-yloxypropanoic acid.
What is the SMILES notation for 3-[3-[[(4-chloro-2-fluorobenzoyl)amino]methyl]-2,4-dimethoxyphenyl]-2-propan-2-yloxypropanoic acid?
The canonical SMILES for 3-[3-[[(4-chloro-2-fluorobenzoyl)amino]methyl]-2,4-dimethoxyphenyl]-2-propan-2-yloxypropanoic acid is COc1ccc(CC(OC(C)C)C(=O)O)c(OC)c1CNC(=O)c1ccc(Cl)cc1F.
What is the InChIKey of 3-[3-[[(4-chloro-2-fluorobenzoyl)amino]methyl]-2,4-dimethoxyphenyl]-2-propan-2-yloxypropanoic acid?
The InChIKey is DVDZIGHMGFRJNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClFNO6/c1-12(2)31-19(22(27)28)9-13-5-8-18(29-3)16(20(13)30-4)11-25-21(26)15-7-6-14(23)10-17(15)24/h5-8,10,12,19H,9,11H2,1-4H3,(H,25,26)(H,27,28).
What are the key properties of 3-[3-[[(4-chloro-2-fluorobenzoyl)amino]methyl]-2,4-dimethoxyphenyl]-2-propan-2-yloxypropanoic acid?
3-[3-[[(4-chloro-2-fluorobenzoyl)amino]methyl]-2,4-dimethoxyphenyl]-2-propan-2-yloxypropanoic acid has a molecular weight of 453.89 g/mol, XLogP of 3.85, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[(4-chloro-2-fluorobenzoyl)amino]methyl]-2,4-dimethoxyphenyl]-2-propan-2-yloxypropanoic acid is sourced from PubChem (CID 58912045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).