3-[3-(3-chloro-6H-benzo[b][1,4]benzoxazepin-5-yl)propyl]benzoic acid

C23H20ClNO3 — CID 19777987

IUPAC3-[3-(3-chloro-6H-benzo[b][1,4]benzoxazepin-5-yl)propyl]benzoic acid
SMILESO=C(O)c1cccc(CCCN2Cc3ccccc3Oc3ccc(Cl)cc32)c1
InChIInChI=1S/C23H20ClNO3/c24-19-10-11-22-20(14-19)25(15-18-7-1-2-9-21(18)28-22)12-4-6-16-5-3-8-17(13-16)23(26)27/h1-3,5,7-11,13-14H,4,6,12,15H2,(H,26,27)
InChIKeyIICYCZOQEHVUKU-UHFFFAOYSA-N
MW393.87 g/mol
LogP5.78
Rot. Bonds5

About 3-[3-(3-chloro-6H-benzo[b][1,4]benzoxazepin-5-yl)propyl]benzoic acid

3-[3-(3-chloro-6H-benzo[b][1,4]benzoxazepin-5-yl)propyl]benzoic acid (PubChem CID 19777987) has the molecular formula C23H20ClNO3 and a molecular weight of 393.87 g/mol. Its IUPAC name is 3-[3-(3-chloro-6H-benzo[b][1,4]benzoxazepin-5-yl)propyl]benzoic acid.

Molecular Properties

Compound Name3-[3-(3-chloro-6H-benzo[b][1,4]benzoxazepin-5-yl)propyl]benzoic acid
PubChem CID19777987
Molecular FormulaC23H20ClNO3
Molecular Weight393.87 g/mol
Exact Mass393.11
IUPAC Name3-[3-(3-chloro-6H-benzo[b][1,4]benzoxazepin-5-yl)propyl]benzoic acid
SMILESO=C(O)c1cccc(CCCN2Cc3ccccc3Oc3ccc(Cl)cc32)c1
InChIInChI=1S/C23H20ClNO3/c24-19-10-11-22-20(14-19)25(15-18-7-1-2-9-21(18)28-22)12-4-6-16-5-3-8-17(13-16)23(26)27/h1-3,5,7-11,13-14H,4,6,12,15H2,(H,26,27)
InChIKeyIICYCZOQEHVUKU-UHFFFAOYSA-N
XLogP5.78
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.87
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-chloro-6H-benzo[b][1,4]benzoxazepin-5-yl)propyl]benzoic acid?
The IUPAC name of 3-[3-(3-chloro-6H-benzo[b][1,4]benzoxazepin-5-yl)propyl]benzoic acid (CID 19777987) is 3-[3-(3-chloro-6H-benzo[b][1,4]benzoxazepin-5-yl)propyl]benzoic acid.
What is the SMILES notation for 3-[3-(3-chloro-6H-benzo[b][1,4]benzoxazepin-5-yl)propyl]benzoic acid?
The canonical SMILES for 3-[3-(3-chloro-6H-benzo[b][1,4]benzoxazepin-5-yl)propyl]benzoic acid is O=C(O)c1cccc(CCCN2Cc3ccccc3Oc3ccc(Cl)cc32)c1.
What is the InChIKey of 3-[3-(3-chloro-6H-benzo[b][1,4]benzoxazepin-5-yl)propyl]benzoic acid?
The InChIKey is IICYCZOQEHVUKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClNO3/c24-19-10-11-22-20(14-19)25(15-18-7-1-2-9-21(18)28-22)12-4-6-16-5-3-8-17(13-16)23(26)27/h1-3,5,7-11,13-14H,4,6,12,15H2,(H,26,27).
What are the key properties of 3-[3-(3-chloro-6H-benzo[b][1,4]benzoxazepin-5-yl)propyl]benzoic acid?
3-[3-(3-chloro-6H-benzo[b][1,4]benzoxazepin-5-yl)propyl]benzoic acid has a molecular weight of 393.87 g/mol, XLogP of 5.78, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-chloro-6H-benzo[b][1,4]benzoxazepin-5-yl)propyl]benzoic acid is sourced from PubChem (CID 19777987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).