4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)benzoic acid

C16H15NO3 — CID 63193098

IUPAC4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)benzoic acid
SMILESO=C(O)c1ccc(N2CCOc3ccccc3C2)cc1
InChIInChI=1S/C16H15NO3/c18-16(19)12-5-7-14(8-6-12)17-9-10-20-15-4-2-1-3-13(15)11-17/h1-8H,9-11H2,(H,18,19)
InChIKeyDTHXAQZAVDQXAT-UHFFFAOYSA-N
MW269.30 g/mol
LogP2.78
Rot. Bonds2

About 4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)benzoic acid

4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)benzoic acid (PubChem CID 63193098) has the molecular formula C16H15NO3 and a molecular weight of 269.30 g/mol. Its IUPAC name is 4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)benzoic acid.

Molecular Properties

Compound Name4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)benzoic acid
PubChem CID63193098
Molecular FormulaC16H15NO3
Molecular Weight269.30 g/mol
Exact Mass269.11
IUPAC Name4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)benzoic acid
SMILESO=C(O)c1ccc(N2CCOc3ccccc3C2)cc1
InChIInChI=1S/C16H15NO3/c18-16(19)12-5-7-14(8-6-12)17-9-10-20-15-4-2-1-3-13(15)11-17/h1-8H,9-11H2,(H,18,19)
InChIKeyDTHXAQZAVDQXAT-UHFFFAOYSA-N
XLogP2.78
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-amino-3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)benzamide
CID 63356618
4-chloro-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)benzoic acid
CID 63190582
2-bromo-4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)benzonitrile
CID 107276344
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)benzonitrile
CID 60968039
4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-methylbenzenecarboximidamide
CID 81268554
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-6-methylpyridine-3-carboxylic acid
CID 63190487
N-(2-methoxyethyl)-4-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 134805414
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-5-methyl-1,3-thiazole-4-carboxylic acid
CID 115424418
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-6-methylpyrimidine-4-carboxylic acid
CID 107553920
3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)cyclopent-2-en-1-one
CID 104787914
5-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pyridine-2-carbonitrile
CID 79839491
2-[3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl(methyl)amino]-2-methylpropanoic acid
CID 63190674

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)benzoic acid?
The IUPAC name of 4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)benzoic acid (CID 63193098) is 4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)benzoic acid.
What is the SMILES notation for 4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)benzoic acid?
The canonical SMILES for 4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)benzoic acid is O=C(O)c1ccc(N2CCOc3ccccc3C2)cc1.
What is the InChIKey of 4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)benzoic acid?
The InChIKey is DTHXAQZAVDQXAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO3/c18-16(19)12-5-7-14(8-6-12)17-9-10-20-15-4-2-1-3-13(15)11-17/h1-8H,9-11H2,(H,18,19).
What are the key properties of 4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)benzoic acid?
4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)benzoic acid has a molecular weight of 269.30 g/mol, XLogP of 2.78, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)benzoic acid is sourced from PubChem (CID 63193098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).