2-[2-fluoro-6-[C-methyl-N-(2-methylphenyl)carbonimidoyl]phenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid

C33H31FN2O3 — CID 142531734

IUPAC2-[2-fluoro-6-[C-methyl-N-(2-methylphenyl)carbonimidoyl]phenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid
SMILESCCC[C@@H](NC(=O)c1ccc(-c2c(F)cccc2/C(C)=N/c2ccccc2C)c(C(=O)O)c1)c1ccccc1
InChIInChI=1S/C33H31FN2O3/c1-4-11-30(23-13-6-5-7-14-23)36-32(37)24-18-19-26(27(20-24)33(38)39)31-25(15-10-16-28(31)34)22(3)35-29-17-9-8-12-21(29)2/h5-10,12-20,30H,4,11H2,1-3H3,(H,36,37)(H,38,39)/b35-22+/t30-/m1/s1
InChIKeyXTCBANSSUKAPGI-RBIQANPVSA-N
MW522.62 g/mol
LogP7.91
Rot. Bonds9

About 2-[2-fluoro-6-[C-methyl-N-(2-methylphenyl)carbonimidoyl]phenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid

2-[2-fluoro-6-[C-methyl-N-(2-methylphenyl)carbonimidoyl]phenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid (PubChem CID 142531734) has the molecular formula C33H31FN2O3 and a molecular weight of 522.62 g/mol. Its IUPAC name is 2-[2-fluoro-6-[C-methyl-N-(2-methylphenyl)carbonimidoyl]phenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[2-fluoro-6-[C-methyl-N-(2-methylphenyl)carbonimidoyl]phenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid
PubChem CID142531734
Molecular FormulaC33H31FN2O3
Molecular Weight522.62 g/mol
Exact Mass522.23
IUPAC Name2-[2-fluoro-6-[C-methyl-N-(2-methylphenyl)carbonimidoyl]phenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid
SMILESCCC[C@@H](NC(=O)c1ccc(-c2c(F)cccc2/C(C)=N/c2ccccc2C)c(C(=O)O)c1)c1ccccc1
InChIInChI=1S/C33H31FN2O3/c1-4-11-30(23-13-6-5-7-14-23)36-32(37)24-18-19-26(27(20-24)33(38)39)31-25(15-10-16-28(31)34)22(3)35-29-17-9-8-12-21(29)2/h5-10,12-20,30H,4,11H2,1-3H3,(H,36,37)(H,38,39)/b35-22+/t30-/m1/s1
InChIKeyXTCBANSSUKAPGI-RBIQANPVSA-N
XLogP7.91
TPSA78.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.62
LogP ≤ 57.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-6-[C-methyl-N-(2-methylphenyl)carbonimidoyl]phenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid?
The IUPAC name of 2-[2-fluoro-6-[C-methyl-N-(2-methylphenyl)carbonimidoyl]phenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid (CID 142531734) is 2-[2-fluoro-6-[C-methyl-N-(2-methylphenyl)carbonimidoyl]phenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid.
What is the SMILES notation for 2-[2-fluoro-6-[C-methyl-N-(2-methylphenyl)carbonimidoyl]phenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid?
The canonical SMILES for 2-[2-fluoro-6-[C-methyl-N-(2-methylphenyl)carbonimidoyl]phenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid is CCC[C@@H](NC(=O)c1ccc(-c2c(F)cccc2/C(C)=N/c2ccccc2C)c(C(=O)O)c1)c1ccccc1.
What is the InChIKey of 2-[2-fluoro-6-[C-methyl-N-(2-methylphenyl)carbonimidoyl]phenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid?
The InChIKey is XTCBANSSUKAPGI-RBIQANPVSA-N. The full InChI is InChI=1S/C33H31FN2O3/c1-4-11-30(23-13-6-5-7-14-23)36-32(37)24-18-19-26(27(20-24)33(38)39)31-25(15-10-16-28(31)34)22(3)35-29-17-9-8-12-21(29)2/h5-10,12-20,30H,4,11H2,1-3H3,(H,36,37)(H,38,39)/b35-22+/t30-/m1/s1.
What are the key properties of 2-[2-fluoro-6-[C-methyl-N-(2-methylphenyl)carbonimidoyl]phenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid?
2-[2-fluoro-6-[C-methyl-N-(2-methylphenyl)carbonimidoyl]phenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid has a molecular weight of 522.62 g/mol, XLogP of 7.91, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-6-[C-methyl-N-(2-methylphenyl)carbonimidoyl]phenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid is sourced from PubChem (CID 142531734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).