2-[[3-[[(4-chloro-2-fluorobenzoyl)amino]methyl]-4-methoxyphenyl]methyl]oxolane-2-carboxylic acid

C21H21ClFNO5 — CID 59712357

IUPAC2-[[3-[[(4-chloro-2-fluorobenzoyl)amino]methyl]-4-methoxyphenyl]methyl]oxolane-2-carboxylic acid
SMILESCOc1ccc(CC2(C(=O)O)CCCO2)cc1CNC(=O)c1ccc(Cl)cc1F
InChIInChI=1S/C21H21ClFNO5/c1-28-18-6-3-13(11-21(20(26)27)7-2-8-29-21)9-14(18)12-24-19(25)16-5-4-15(22)10-17(16)23/h3-6,9-10H,2,7-8,11-12H2,1H3,(H,24,25)(H,26,27)
InChIKeyKZNGGNGYYVQOPG-UHFFFAOYSA-N
MW421.85 g/mol
LogP3.59
Rot. Bonds7

About 2-[[3-[[(4-chloro-2-fluorobenzoyl)amino]methyl]-4-methoxyphenyl]methyl]oxolane-2-carboxylic acid

2-[[3-[[(4-chloro-2-fluorobenzoyl)amino]methyl]-4-methoxyphenyl]methyl]oxolane-2-carboxylic acid (PubChem CID 59712357) has the molecular formula C21H21ClFNO5 and a molecular weight of 421.85 g/mol. Its IUPAC name is 2-[[3-[[(4-chloro-2-fluorobenzoyl)amino]methyl]-4-methoxyphenyl]methyl]oxolane-2-carboxylic acid.

Molecular Properties

Compound Name2-[[3-[[(4-chloro-2-fluorobenzoyl)amino]methyl]-4-methoxyphenyl]methyl]oxolane-2-carboxylic acid
PubChem CID59712357
Molecular FormulaC21H21ClFNO5
Molecular Weight421.85 g/mol
Exact Mass421.11
IUPAC Name2-[[3-[[(4-chloro-2-fluorobenzoyl)amino]methyl]-4-methoxyphenyl]methyl]oxolane-2-carboxylic acid
SMILESCOc1ccc(CC2(C(=O)O)CCCO2)cc1CNC(=O)c1ccc(Cl)cc1F
InChIInChI=1S/C21H21ClFNO5/c1-28-18-6-3-13(11-21(20(26)27)7-2-8-29-21)9-14(18)12-24-19(25)16-5-4-15(22)10-17(16)23/h3-6,9-10H,2,7-8,11-12H2,1H3,(H,24,25)(H,26,27)
InChIKeyKZNGGNGYYVQOPG-UHFFFAOYSA-N
XLogP3.59
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.85
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[[3-[[(4-chloro-2-fluorobenzoyl)amino]methyl]-4-methoxyphenyl]methyl]oxolane-2-carboxylic acid with MolForge

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Related Compounds

2-[[3-[[(2,4-dimethoxybenzoyl)amino]methyl]-4-ethoxyphenyl]methyl]oxolane-2-carboxylic acid
CID 59712325
2-[[4-methoxy-3-[[(5-phenyl-1,2-oxazole-3-carbonyl)amino]methyl]phenyl]methyl]oxolane-2-carboxylic acid
CID 59712483
N-[(5-amino-2-methoxyphenyl)methyl]-4-chloro-2-fluorobenzamide
CID 61014183
2-[[4-ethoxy-3-[[(4-propan-2-yloxybenzoyl)amino]methyl]phenyl]methyl]oxolane-2-carboxylic acid
CID 59712327
methyl 2-[[3-(aminomethyl)-4-methoxyphenyl]methyl]oxolane-2-carboxylate
CID 59712509
ethyl 3-[3-[[(4-chloro-2-fluorobenzoyl)amino]methyl]-4-methoxyphenyl]-2-propan-2-yloxypropanoate
CID 22494185
5-[[3-[[(2-chloro-4-methoxybenzoyl)amino]methyl]-4-methoxyphenyl]methyl]-2H-furan-5-carboxylic acid
CID 59712312
5-[[3-[[(2-chloro-4-ethoxybenzoyl)amino]methyl]-4-methoxyphenyl]methyl]-2H-furan-5-carboxylic acid
CID 59712399
5-chloro-2-fluoro-N-[(2-methoxyphenyl)methyl]benzamide
CID 26586354
2-[[3-[(2,4-difluorophenyl)carbamoyloxymethyl]-4-ethoxyphenyl]methyl]oxolane-2-carboxylic acid
CID 59712434
5-chloro-2-methoxy-N-[(4-methylphenyl)methyl]benzamide
CID 2671578
2-chloro-5-[3-[[(2,4-dichlorobenzoyl)amino]methyl]-4-methoxyphenyl]benzoic acid
CID 59219274

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[(4-chloro-2-fluorobenzoyl)amino]methyl]-4-methoxyphenyl]methyl]oxolane-2-carboxylic acid?
The IUPAC name of 2-[[3-[[(4-chloro-2-fluorobenzoyl)amino]methyl]-4-methoxyphenyl]methyl]oxolane-2-carboxylic acid (CID 59712357) is 2-[[3-[[(4-chloro-2-fluorobenzoyl)amino]methyl]-4-methoxyphenyl]methyl]oxolane-2-carboxylic acid.
What is the SMILES notation for 2-[[3-[[(4-chloro-2-fluorobenzoyl)amino]methyl]-4-methoxyphenyl]methyl]oxolane-2-carboxylic acid?
The canonical SMILES for 2-[[3-[[(4-chloro-2-fluorobenzoyl)amino]methyl]-4-methoxyphenyl]methyl]oxolane-2-carboxylic acid is COc1ccc(CC2(C(=O)O)CCCO2)cc1CNC(=O)c1ccc(Cl)cc1F.
What is the InChIKey of 2-[[3-[[(4-chloro-2-fluorobenzoyl)amino]methyl]-4-methoxyphenyl]methyl]oxolane-2-carboxylic acid?
The InChIKey is KZNGGNGYYVQOPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClFNO5/c1-28-18-6-3-13(11-21(20(26)27)7-2-8-29-21)9-14(18)12-24-19(25)16-5-4-15(22)10-17(16)23/h3-6,9-10H,2,7-8,11-12H2,1H3,(H,24,25)(H,26,27).
What are the key properties of 2-[[3-[[(4-chloro-2-fluorobenzoyl)amino]methyl]-4-methoxyphenyl]methyl]oxolane-2-carboxylic acid?
2-[[3-[[(4-chloro-2-fluorobenzoyl)amino]methyl]-4-methoxyphenyl]methyl]oxolane-2-carboxylic acid has a molecular weight of 421.85 g/mol, XLogP of 3.59, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[[(4-chloro-2-fluorobenzoyl)amino]methyl]-4-methoxyphenyl]methyl]oxolane-2-carboxylic acid is sourced from PubChem (CID 59712357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).