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

C32H27F3N2O5 — CID 123344362

IUPAC2-[4-[[7-[1-[3-(trifluoromethoxy)phenyl]ethylcarbamoyl]-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]phenyl]benzoic acid
SMILESCC(NC(=O)c1ccc2c(c1)OCCN2Cc1ccc(-c2ccccc2C(=O)O)cc1)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C32H27F3N2O5/c1-20(23-5-4-6-25(17-23)42-32(33,34)35)36-30(38)24-13-14-28-29(18-24)41-16-15-37(28)19-21-9-11-22(12-10-21)26-7-2-3-8-27(26)31(39)40/h2-14,17-18,20H,15-16,19H2,1H3,(H,36,38)(H,39,40)
InChIKeyNTCAODGWPBQOEM-UHFFFAOYSA-N
MW576.57 g/mol
LogP6.84
Rot. Bonds8

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

2-[4-[[7-[1-[3-(trifluoromethoxy)phenyl]ethylcarbamoyl]-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]phenyl]benzoic acid (PubChem CID 123344362) has the molecular formula C32H27F3N2O5 and a molecular weight of 576.57 g/mol. Its IUPAC name is 2-[4-[[7-[1-[3-(trifluoromethoxy)phenyl]ethylcarbamoyl]-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[7-[1-[3-(trifluoromethoxy)phenyl]ethylcarbamoyl]-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]phenyl]benzoic acid
PubChem CID123344362
Molecular FormulaC32H27F3N2O5
Molecular Weight576.57 g/mol
Exact Mass576.19
IUPAC Name2-[4-[[7-[1-[3-(trifluoromethoxy)phenyl]ethylcarbamoyl]-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]phenyl]benzoic acid
SMILESCC(NC(=O)c1ccc2c(c1)OCCN2Cc1ccc(-c2ccccc2C(=O)O)cc1)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C32H27F3N2O5/c1-20(23-5-4-6-25(17-23)42-32(33,34)35)36-30(38)24-13-14-28-29(18-24)41-16-15-37(28)19-21-9-11-22(12-10-21)26-7-2-3-8-27(26)31(39)40/h2-14,17-18,20H,15-16,19H2,1H3,(H,36,38)(H,39,40)
InChIKeyNTCAODGWPBQOEM-UHFFFAOYSA-N
XLogP6.84
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.57
LogP ≤ 56.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[7-[1-[3-(trifluoromethoxy)phenyl]ethylcarbamoyl]-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[7-[1-[3-(trifluoromethoxy)phenyl]ethylcarbamoyl]-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]phenyl]benzoic acid (CID 123344362) is 2-[4-[[7-[1-[3-(trifluoromethoxy)phenyl]ethylcarbamoyl]-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[7-[1-[3-(trifluoromethoxy)phenyl]ethylcarbamoyl]-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[7-[1-[3-(trifluoromethoxy)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)c1cccc(OC(F)(F)F)c1.
What is the InChIKey of 2-[4-[[7-[1-[3-(trifluoromethoxy)phenyl]ethylcarbamoyl]-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]phenyl]benzoic acid?
The InChIKey is NTCAODGWPBQOEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27F3N2O5/c1-20(23-5-4-6-25(17-23)42-32(33,34)35)36-30(38)24-13-14-28-29(18-24)41-16-15-37(28)19-21-9-11-22(12-10-21)26-7-2-3-8-27(26)31(39)40/h2-14,17-18,20H,15-16,19H2,1H3,(H,36,38)(H,39,40).
What are the key properties of 2-[4-[[7-[1-[3-(trifluoromethoxy)phenyl]ethylcarbamoyl]-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]phenyl]benzoic acid?
2-[4-[[7-[1-[3-(trifluoromethoxy)phenyl]ethylcarbamoyl]-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]phenyl]benzoic acid has a molecular weight of 576.57 g/mol, XLogP of 6.84, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[7-[1-[3-(trifluoromethoxy)phenyl]ethylcarbamoyl]-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 123344362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).