2-[4-[[7-[[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methylcarbamoyl]-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]phenyl]benzoic acid

C31H27F3N2O4 — CID 126499245

IUPAC2-[4-[[7-[[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methylcarbamoyl]-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]phenyl]benzoic acid
SMILESO=C(NCC1=CCCC(C(F)(F)F)=C1)c1ccc2c(c1)OCCN2Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C31H27F3N2O4/c32-31(33,34)24-5-3-4-21(16-24)18-35-29(37)23-12-13-27-28(17-23)40-15-14-36(27)19-20-8-10-22(11-9-20)25-6-1-2-7-26(25)30(38)39/h1-2,4,6-13,16-17H,3,5,14-15,18-19H2,(H,35,37)(H,38,39)
InChIKeyPAOKGMUGMRFNDE-UHFFFAOYSA-N
MW548.56 g/mol
LogP6.39
Rot. Bonds7

About 2-[4-[[7-[[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methylcarbamoyl]-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]phenyl]benzoic acid

2-[4-[[7-[[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methylcarbamoyl]-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]phenyl]benzoic acid (PubChem CID 126499245) has the molecular formula C31H27F3N2O4 and a molecular weight of 548.56 g/mol. Its IUPAC name is 2-[4-[[7-[[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methylcarbamoyl]-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[7-[[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methylcarbamoyl]-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]phenyl]benzoic acid
PubChem CID126499245
Molecular FormulaC31H27F3N2O4
Molecular Weight548.56 g/mol
Exact Mass548.19
IUPAC Name2-[4-[[7-[[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methylcarbamoyl]-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]phenyl]benzoic acid
SMILESO=C(NCC1=CCCC(C(F)(F)F)=C1)c1ccc2c(c1)OCCN2Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C31H27F3N2O4/c32-31(33,34)24-5-3-4-21(16-24)18-35-29(37)23-12-13-27-28(17-23)40-15-14-36(27)19-20-8-10-22(11-9-20)25-6-1-2-7-26(25)30(38)39/h1-2,4,6-13,16-17H,3,5,14-15,18-19H2,(H,35,37)(H,38,39)
InChIKeyPAOKGMUGMRFNDE-UHFFFAOYSA-N
XLogP6.39
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.56
LogP ≤ 56.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[4-[[7-[[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methylcarbamoyl]-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]phenyl]benzoic acid with MolForge

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Related Compounds

2-[4-[[7-(benzylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]phenyl]benzoic acid
CID 123956528
4-[[4-(2-carbamoylphenyl)phenyl]methyl]-N-[(3,4-dihydroxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-7-carboxamide
CID 126499205
4-[2-[[7-(cyclohexa-1,5-dien-1-ylmethylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]phenyl]benzoic acid
CID 126499257
2-[4-[[7-[1-(3-chlorophenyl)ethylcarbamoyl]-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]phenyl]benzoic acid
CID 123923343
4-benzyl-2,3-dihydro-1,4-benzoxazine-7-carboxylic acid
CID 82379365
4-[[4-[2-(dihydroxymethyl)phenyl]phenyl]methyl]-N-[(1S)-1-(4-fluorophenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-7-carboxamide
CID 126499531
1-[[4-(2-carbamoylphenyl)phenyl]methyl]-N-(pyridin-4-ylmethyl)-3,4-dihydro-2H-quinoline-6-carboxamide
CID 123558002
2-[3-fluoro-4-[[6-[(3-fluoro-4-methylphenyl)methylcarbamoyl]-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]benzoic acid
CID 126499667
N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-7-carboxamide
CID 175162677
4-[2-[[7-[(4-nitrophenyl)methylcarbamoyl]-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]cyclohepta-2,4,6-trien-1-yl]benzoic acid
CID 126499255
2-[4-[[5-[(3-hydroxyphenyl)methylcarbamoyl]-2-methylindol-1-yl]methyl]phenyl]benzoic acid
CID 171467854
N-hydroxy-4-[[2-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide
CID 126645633

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[7-[[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methylcarbamoyl]-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[7-[[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methylcarbamoyl]-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]phenyl]benzoic acid (CID 126499245) is 2-[4-[[7-[[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methylcarbamoyl]-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[7-[[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methylcarbamoyl]-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[7-[[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methylcarbamoyl]-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]phenyl]benzoic acid is O=C(NCC1=CCCC(C(F)(F)F)=C1)c1ccc2c(c1)OCCN2Cc1ccc(-c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[4-[[7-[[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methylcarbamoyl]-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]phenyl]benzoic acid?
The InChIKey is PAOKGMUGMRFNDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27F3N2O4/c32-31(33,34)24-5-3-4-21(16-24)18-35-29(37)23-12-13-27-28(17-23)40-15-14-36(27)19-20-8-10-22(11-9-20)25-6-1-2-7-26(25)30(38)39/h1-2,4,6-13,16-17H,3,5,14-15,18-19H2,(H,35,37)(H,38,39).
What are the key properties of 2-[4-[[7-[[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methylcarbamoyl]-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]phenyl]benzoic acid?
2-[4-[[7-[[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methylcarbamoyl]-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]phenyl]benzoic acid has a molecular weight of 548.56 g/mol, XLogP of 6.39, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[7-[[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methylcarbamoyl]-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 126499245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).