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

C16H14ClNO3 — CID 63190582

IUPAC4-chloro-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)benzoic acid
SMILESO=C(O)c1ccc(Cl)cc1N1CCOc2ccccc2C1
InChIInChI=1S/C16H14ClNO3/c17-12-5-6-13(16(19)20)14(9-12)18-7-8-21-15-4-2-1-3-11(15)10-18/h1-6,9H,7-8,10H2,(H,19,20)
InChIKeyVFKMNPTVRJTJEU-UHFFFAOYSA-N
MW303.75 g/mol
LogP3.44
Rot. Bonds2

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

4-chloro-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)benzoic acid (PubChem CID 63190582) has the molecular formula C16H14ClNO3 and a molecular weight of 303.75 g/mol. Its IUPAC name is 4-chloro-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)benzoic acid.

Molecular Properties

Compound Name4-chloro-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)benzoic acid
PubChem CID63190582
Molecular FormulaC16H14ClNO3
Molecular Weight303.75 g/mol
Exact Mass303.07
IUPAC Name4-chloro-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)benzoic acid
SMILESO=C(O)c1ccc(Cl)cc1N1CCOc2ccccc2C1
InChIInChI=1S/C16H14ClNO3/c17-12-5-6-13(16(19)20)14(9-12)18-7-8-21-15-4-2-1-3-11(15)10-18/h1-6,9H,7-8,10H2,(H,19,20)
InChIKeyVFKMNPTVRJTJEU-UHFFFAOYSA-N
XLogP3.44
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.75
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)aniline
CID 115468958
(2-bromo-4-chlorophenyl)-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone
CID 103764332
(5-chloro-2-fluorophenyl)-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone
CID 61150401
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-6-methylpyridine-3-carboxylic acid
CID 63190487
4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)benzoic acid
CID 63193098
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-5-(propanoylamino)benzoic acid
CID 50807141
4-amino-3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)benzamide
CID 63356618
3-chloro-4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)benzenecarbothioamide
CID 63192758
4-(3,5,6-trichloro-2-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 102751070
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-6-methylpyrimidine-4-carboxylic acid
CID 107553920
(4-amino-2-chlorophenyl)-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone
CID 61220289
(4-chloro-2-pyridinyl)-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone
CID 61150659

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)benzoic acid?
The IUPAC name of 4-chloro-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)benzoic acid (CID 63190582) is 4-chloro-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)benzoic acid.
What is the SMILES notation for 4-chloro-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)benzoic acid?
The canonical SMILES for 4-chloro-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)benzoic acid is O=C(O)c1ccc(Cl)cc1N1CCOc2ccccc2C1.
What is the InChIKey of 4-chloro-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)benzoic acid?
The InChIKey is VFKMNPTVRJTJEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNO3/c17-12-5-6-13(16(19)20)14(9-12)18-7-8-21-15-4-2-1-3-11(15)10-18/h1-6,9H,7-8,10H2,(H,19,20).
What are the key properties of 4-chloro-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)benzoic acid?
4-chloro-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)benzoic acid has a molecular weight of 303.75 g/mol, XLogP of 3.44, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)benzoic acid is sourced from PubChem (CID 63190582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).