methyl 4-[[[5-(3-chlorophenyl)-2-(4-fluorophenoxy)benzoyl]amino]methyl]benzoate

C28H21ClFNO4 — CID 154628595

IUPACmethyl 4-[[[5-(3-chlorophenyl)-2-(4-fluorophenoxy)benzoyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)c2cc(-c3cccc(Cl)c3)ccc2Oc2ccc(F)cc2)cc1
InChIInChI=1S/C28H21ClFNO4/c1-34-28(33)19-7-5-18(6-8-19)17-31-27(32)25-16-21(20-3-2-4-22(29)15-20)9-14-26(25)35-24-12-10-23(30)11-13-24/h2-16H,17H2,1H3,(H,31,32)
InChIKeyXLDNECWOZKIZNQ-UHFFFAOYSA-N
MW489.93 g/mol
LogP6.66
Rot. Bonds7

About methyl 4-[[[5-(3-chlorophenyl)-2-(4-fluorophenoxy)benzoyl]amino]methyl]benzoate

methyl 4-[[[5-(3-chlorophenyl)-2-(4-fluorophenoxy)benzoyl]amino]methyl]benzoate (PubChem CID 154628595) has the molecular formula C28H21ClFNO4 and a molecular weight of 489.93 g/mol. Its IUPAC name is methyl 4-[[[5-(3-chlorophenyl)-2-(4-fluorophenoxy)benzoyl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[[5-(3-chlorophenyl)-2-(4-fluorophenoxy)benzoyl]amino]methyl]benzoate
PubChem CID154628595
Molecular FormulaC28H21ClFNO4
Molecular Weight489.93 g/mol
Exact Mass489.11
IUPAC Namemethyl 4-[[[5-(3-chlorophenyl)-2-(4-fluorophenoxy)benzoyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)c2cc(-c3cccc(Cl)c3)ccc2Oc2ccc(F)cc2)cc1
InChIInChI=1S/C28H21ClFNO4/c1-34-28(33)19-7-5-18(6-8-19)17-31-27(32)25-16-21(20-3-2-4-22(29)15-20)9-14-26(25)35-24-12-10-23(30)11-13-24/h2-16H,17H2,1H3,(H,31,32)
InChIKeyXLDNECWOZKIZNQ-UHFFFAOYSA-N
XLogP6.66
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.93
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 4-[[[5-(3-chlorophenyl)-2-(4-fluorophenoxy)benzoyl]amino]methyl]benzoate with MolForge

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Related Compounds

4-[[[5-chloro-2-(4-fluorophenoxy)benzoyl]amino]methyl]benzoic acid;methyl 4-[[[5-chloro-2-(4-fluorophenoxy)benzoyl]amino]methyl]benzoate
CID 162055040
methyl 4-[[[2-(4-fluorophenoxy)-5-pyridin-2-ylbenzoyl]amino]methyl]benzoate
CID 154628608
N-[[4-(1-aminoethenyl)phenyl]methyl]-5-chloro-2-(4-fluorophenoxy)benzamide
CID 143125922
4-[[[5-chloro-2-(4-fluorophenoxy)benzoyl]amino]methyl]-2-fluorobenzoic acid
CID 58905326
N-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methyl]-5-chloro-2-(4-fluorophenoxy)benzamide
CID 155946391
5-chloro-N-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-methoxybenzamide
CID 100529367
[2-(benzylcarbamoyl)-4-(2,4-difluorophenyl)phenyl] 4-chlorobenzoate
CID 66548160
N-[[3-(2-amino-2-oxoethoxy)phenyl]methyl]-5-chloro-2-(4-fluorophenoxy)benzamide
CID 155948994
1-N,3-N-bis[(4-fluorophenyl)methyl]-4-methoxybenzene-1,3-dicarboxamide
CID 71761549
4-[[[5-fluoro-2-(4-fluorophenoxy)pyridine-3-carbonyl]amino]methyl]benzoic acid;methyl 4-[[[5-fluoro-2-(4-fluorophenoxy)pyridine-3-carbonyl]amino]methyl]benzoate
CID 158285072
methyl 4-[[(2-chloro-4,5-difluorobenzoyl)amino]methyl]benzoate
CID 4810749
methyl 4-[[[N-[(3-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzoate
CID 111162309

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[5-(3-chlorophenyl)-2-(4-fluorophenoxy)benzoyl]amino]methyl]benzoate?
The IUPAC name of methyl 4-[[[5-(3-chlorophenyl)-2-(4-fluorophenoxy)benzoyl]amino]methyl]benzoate (CID 154628595) is methyl 4-[[[5-(3-chlorophenyl)-2-(4-fluorophenoxy)benzoyl]amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[[5-(3-chlorophenyl)-2-(4-fluorophenoxy)benzoyl]amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[[5-(3-chlorophenyl)-2-(4-fluorophenoxy)benzoyl]amino]methyl]benzoate is COC(=O)c1ccc(CNC(=O)c2cc(-c3cccc(Cl)c3)ccc2Oc2ccc(F)cc2)cc1.
What is the InChIKey of methyl 4-[[[5-(3-chlorophenyl)-2-(4-fluorophenoxy)benzoyl]amino]methyl]benzoate?
The InChIKey is XLDNECWOZKIZNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21ClFNO4/c1-34-28(33)19-7-5-18(6-8-19)17-31-27(32)25-16-21(20-3-2-4-22(29)15-20)9-14-26(25)35-24-12-10-23(30)11-13-24/h2-16H,17H2,1H3,(H,31,32).
What are the key properties of methyl 4-[[[5-(3-chlorophenyl)-2-(4-fluorophenoxy)benzoyl]amino]methyl]benzoate?
methyl 4-[[[5-(3-chlorophenyl)-2-(4-fluorophenoxy)benzoyl]amino]methyl]benzoate has a molecular weight of 489.93 g/mol, XLogP of 6.66, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[5-(3-chlorophenyl)-2-(4-fluorophenoxy)benzoyl]amino]methyl]benzoate is sourced from PubChem (CID 154628595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).