2-[4-[4-[5-[(3-fluoro-4-methoxyphenyl)methylcarbamoyl]-2-methylphenyl]-3-methylpentyl]phenyl]benzoic acid

C35H36FNO4 — CID 144948524

IUPAC2-[4-[4-[5-[(3-fluoro-4-methoxyphenyl)methylcarbamoyl]-2-methylphenyl]-3-methylpentyl]phenyl]benzoic acid
SMILESCOc1ccc(CNC(=O)c2ccc(C)c(C(C)C(C)CCc3ccc(-c4ccccc4C(=O)O)cc3)c2)cc1F
InChIInChI=1S/C35H36FNO4/c1-22(9-11-25-12-16-27(17-13-25)29-7-5-6-8-30(29)35(39)40)24(3)31-20-28(15-10-23(31)2)34(38)37-21-26-14-18-33(41-4)32(36)19-26/h5-8,10,12-20,22,24H,9,11,21H2,1-4H3,(H,37,38)(H,39,40)
InChIKeyYKBLSGJYUOZPHU-UHFFFAOYSA-N
MW553.67 g/mol
LogP7.81
Rot. Bonds11

About 2-[4-[4-[5-[(3-fluoro-4-methoxyphenyl)methylcarbamoyl]-2-methylphenyl]-3-methylpentyl]phenyl]benzoic acid

2-[4-[4-[5-[(3-fluoro-4-methoxyphenyl)methylcarbamoyl]-2-methylphenyl]-3-methylpentyl]phenyl]benzoic acid (PubChem CID 144948524) has the molecular formula C35H36FNO4 and a molecular weight of 553.67 g/mol. Its IUPAC name is 2-[4-[4-[5-[(3-fluoro-4-methoxyphenyl)methylcarbamoyl]-2-methylphenyl]-3-methylpentyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[4-[5-[(3-fluoro-4-methoxyphenyl)methylcarbamoyl]-2-methylphenyl]-3-methylpentyl]phenyl]benzoic acid
PubChem CID144948524
Molecular FormulaC35H36FNO4
Molecular Weight553.67 g/mol
Exact Mass553.26
IUPAC Name2-[4-[4-[5-[(3-fluoro-4-methoxyphenyl)methylcarbamoyl]-2-methylphenyl]-3-methylpentyl]phenyl]benzoic acid
SMILESCOc1ccc(CNC(=O)c2ccc(C)c(C(C)C(C)CCc3ccc(-c4ccccc4C(=O)O)cc3)c2)cc1F
InChIInChI=1S/C35H36FNO4/c1-22(9-11-25-12-16-27(17-13-25)29-7-5-6-8-30(29)35(39)40)24(3)31-20-28(15-10-23(31)2)34(38)37-21-26-14-18-33(41-4)32(36)19-26/h5-8,10,12-20,22,24H,9,11,21H2,1-4H3,(H,37,38)(H,39,40)
InChIKeyYKBLSGJYUOZPHU-UHFFFAOYSA-N
XLogP7.81
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.67
LogP ≤ 57.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3-fluoro-4-methoxyphenyl)methyl]-2-(2-methylpropyl)benzamide
CID 167945432
2-fluoro-N-[(3-fluoro-4-methoxyphenyl)methyl]benzamide
CID 110779966
3-fluoro-4-methoxy-N-[(3-methylphenyl)methyl]benzamide
CID 38293920
3-fluoro-4-methoxy-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]benzamide
CID 8756994
4-fluoro-N-[(3-fluoro-4-methoxyphenyl)methyl]benzamide
CID 110779968
N-[(3-fluoro-4-methoxyphenyl)methyl]-4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 78865180
N-[(3-fluoro-4-propan-2-yloxyphenyl)methyl]-3,4-dimethoxybenzamide
CID 110782122
2-[4-[3-[4-[(3-aminophenyl)methylcarbamoyl]-2-(3-methylbut-2-en-2-yl)phenyl]-2-methylbutyl]phenyl]benzoic acid
CID 177366961
N-benzyl-4-methoxy-3-methylbenzamide
CID 17018002
3-[[(4-methoxy-3-propan-2-ylbenzoyl)amino]methyl]benzoic acid
CID 167861012
N-[(3-acetamidophenyl)methyl]-3-fluoro-4-methoxybenzamide
CID 39573373
N-[(3-fluoro-4-methoxyphenyl)methyl]-4-pyrrol-1-ylbenzamide
CID 110793434

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[5-[(3-fluoro-4-methoxyphenyl)methylcarbamoyl]-2-methylphenyl]-3-methylpentyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[4-[5-[(3-fluoro-4-methoxyphenyl)methylcarbamoyl]-2-methylphenyl]-3-methylpentyl]phenyl]benzoic acid (CID 144948524) is 2-[4-[4-[5-[(3-fluoro-4-methoxyphenyl)methylcarbamoyl]-2-methylphenyl]-3-methylpentyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[4-[5-[(3-fluoro-4-methoxyphenyl)methylcarbamoyl]-2-methylphenyl]-3-methylpentyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[4-[5-[(3-fluoro-4-methoxyphenyl)methylcarbamoyl]-2-methylphenyl]-3-methylpentyl]phenyl]benzoic acid is COc1ccc(CNC(=O)c2ccc(C)c(C(C)C(C)CCc3ccc(-c4ccccc4C(=O)O)cc3)c2)cc1F.
What is the InChIKey of 2-[4-[4-[5-[(3-fluoro-4-methoxyphenyl)methylcarbamoyl]-2-methylphenyl]-3-methylpentyl]phenyl]benzoic acid?
The InChIKey is YKBLSGJYUOZPHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36FNO4/c1-22(9-11-25-12-16-27(17-13-25)29-7-5-6-8-30(29)35(39)40)24(3)31-20-28(15-10-23(31)2)34(38)37-21-26-14-18-33(41-4)32(36)19-26/h5-8,10,12-20,22,24H,9,11,21H2,1-4H3,(H,37,38)(H,39,40).
What are the key properties of 2-[4-[4-[5-[(3-fluoro-4-methoxyphenyl)methylcarbamoyl]-2-methylphenyl]-3-methylpentyl]phenyl]benzoic acid?
2-[4-[4-[5-[(3-fluoro-4-methoxyphenyl)methylcarbamoyl]-2-methylphenyl]-3-methylpentyl]phenyl]benzoic acid has a molecular weight of 553.67 g/mol, XLogP of 7.81, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[5-[(3-fluoro-4-methoxyphenyl)methylcarbamoyl]-2-methylphenyl]-3-methylpentyl]phenyl]benzoic acid is sourced from PubChem (CID 144948524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).