2-[4-[[7-[1-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]phenyl]benzoic acid

C32H27F3N2O4 — CID 123602376

IUPAC2-[4-[[7-[1-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]phenyl]benzoic acid
SMILESCC(NC(=O)c1ccc2c(c1)OCCN2Cc1ccc(-c2ccccc2C(=O)O)cc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C32H27F3N2O4/c1-20(22-10-13-25(14-11-22)32(33,34)35)36-30(38)24-12-15-28-29(18-24)41-17-16-37(28)19-21-6-8-23(9-7-21)26-4-2-3-5-27(26)31(39)40/h2-15,18,20H,16-17,19H2,1H3,(H,36,38)(H,39,40)
InChIKeyYESSTOQTFNYZKC-UHFFFAOYSA-N
MW560.57 g/mol
LogP6.96
Rot. Bonds7

About 2-[4-[[7-[1-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]phenyl]benzoic acid

2-[4-[[7-[1-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]phenyl]benzoic acid (PubChem CID 123602376) has the molecular formula C32H27F3N2O4 and a molecular weight of 560.57 g/mol. Its IUPAC name is 2-[4-[[7-[1-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[7-[1-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]phenyl]benzoic acid
PubChem CID123602376
Molecular FormulaC32H27F3N2O4
Molecular Weight560.57 g/mol
Exact Mass560.19
IUPAC Name2-[4-[[7-[1-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]phenyl]benzoic acid
SMILESCC(NC(=O)c1ccc2c(c1)OCCN2Cc1ccc(-c2ccccc2C(=O)O)cc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C32H27F3N2O4/c1-20(22-10-13-25(14-11-22)32(33,34)35)36-30(38)24-12-15-28-29(18-24)41-17-16-37(28)19-21-6-8-23(9-7-21)26-4-2-3-5-27(26)31(39)40/h2-15,18,20H,16-17,19H2,1H3,(H,36,38)(H,39,40)
InChIKeyYESSTOQTFNYZKC-UHFFFAOYSA-N
XLogP6.96
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.57
LogP ≤ 56.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[7-[1-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[7-[1-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]phenyl]benzoic acid (CID 123602376) is 2-[4-[[7-[1-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[7-[1-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[7-[1-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]phenyl]benzoic acid is CC(NC(=O)c1ccc2c(c1)OCCN2Cc1ccc(-c2ccccc2C(=O)O)cc1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[4-[[7-[1-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]phenyl]benzoic acid?
The InChIKey is YESSTOQTFNYZKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27F3N2O4/c1-20(22-10-13-25(14-11-22)32(33,34)35)36-30(38)24-12-15-28-29(18-24)41-17-16-37(28)19-21-6-8-23(9-7-21)26-4-2-3-5-27(26)31(39)40/h2-15,18,20H,16-17,19H2,1H3,(H,36,38)(H,39,40).
What are the key properties of 2-[4-[[7-[1-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]phenyl]benzoic acid?
2-[4-[[7-[1-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]phenyl]benzoic acid has a molecular weight of 560.57 g/mol, XLogP of 6.96, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[7-[1-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 123602376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).