2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)benzoic acid

C16H15NO3 — CID 66821500

IUPAC2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)benzoic acid
SMILESO=C(O)c1ccccc1-c1ccc2c(c1)CNCCO2
InChIInChI=1S/C16H15NO3/c18-16(19)14-4-2-1-3-13(14)11-5-6-15-12(9-11)10-17-7-8-20-15/h1-6,9,17H,7-8,10H2,(H,18,19)
InChIKeyGTQIAUIITKSXFE-UHFFFAOYSA-N
MW269.30 g/mol
LogP2.53
Rot. Bonds2

About 2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)benzoic acid

2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)benzoic acid (PubChem CID 66821500) has the molecular formula C16H15NO3 and a molecular weight of 269.30 g/mol. Its IUPAC name is 2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)benzoic acid.

Molecular Properties

Compound Name2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)benzoic acid
PubChem CID66821500
Molecular FormulaC16H15NO3
Molecular Weight269.30 g/mol
Exact Mass269.11
IUPAC Name2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)benzoic acid
SMILESO=C(O)c1ccccc1-c1ccc2c(c1)CNCCO2
InChIInChI=1S/C16H15NO3/c18-16(19)14-4-2-1-3-13(14)11-5-6-15-12(9-11)10-17-7-8-20-15/h1-6,9,17H,7-8,10H2,(H,18,19)
InChIKeyGTQIAUIITKSXFE-UHFFFAOYSA-N
XLogP2.53
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2,3-dihydro-1-benzofuran-5-yl)benzoic acid
CID 4133179
1-[2-(3,4-dihydro-2H-chromen-6-yl)phenyl]ethanone
CID 54910597
2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl benzoate;hydrochloride
CID 86647851
2-(2,3-dihydro-1H-indol-5-yl)benzoic acid
CID 82039135
methyl 4-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)benzoate;hydrochloride
CID 66820482
5-bromo-2-(2,3-dihydro-1-benzofuran-5-yl)benzoic acid
CID 114032365
2,3,4,5-tetrahydro-1,4-benzoxazepin-7-ol;hydrochloride
CID 122164454
N-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepine-7-carboxamide
CID 122485771
2-[3,5-bis(2-carboxyphenyl)phenyl]benzoic acid
CID 21428532
2-[3,4-bis(2-carboxyphenyl)phenyl]benzoic acid
CID 154122846
2-methyl-4-(2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepin-8-yl)benzoic acid
CID 90329614
N-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)cyclopropanecarboxamide
CID 91909393

Frequently Asked Questions

What is the IUPAC name of 2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)benzoic acid?
The IUPAC name of 2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)benzoic acid (CID 66821500) is 2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)benzoic acid.
What is the SMILES notation for 2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)benzoic acid?
The canonical SMILES for 2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)benzoic acid is O=C(O)c1ccccc1-c1ccc2c(c1)CNCCO2.
What is the InChIKey of 2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)benzoic acid?
The InChIKey is GTQIAUIITKSXFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO3/c18-16(19)14-4-2-1-3-13(14)11-5-6-15-12(9-11)10-17-7-8-20-15/h1-6,9,17H,7-8,10H2,(H,18,19).
What are the key properties of 2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)benzoic acid?
2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)benzoic acid has a molecular weight of 269.30 g/mol, XLogP of 2.53, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)benzoic acid is sourced from PubChem (CID 66821500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).