4-chlorobenzo[b][1]benzoxepine-6-carboxylic acid

C15H9ClO3 — CID 18663598

IUPAC4-chlorobenzo[b][1]benzoxepine-6-carboxylic acid
SMILESO=C(O)C1=Cc2c(Cl)cccc2Oc2ccccc21
InChIInChI=1S/C15H9ClO3/c16-12-5-3-7-14-11(12)8-10(15(17)18)9-4-1-2-6-13(9)19-14/h1-8H,(H,17,18)
InChIKeyMDVKLVAUHIEZJZ-UHFFFAOYSA-N
MW272.69 g/mol
LogP4.07
Rot. Bonds1

About 4-chlorobenzo[b][1]benzoxepine-6-carboxylic acid

4-chlorobenzo[b][1]benzoxepine-6-carboxylic acid (PubChem CID 18663598) has the molecular formula C15H9ClO3 and a molecular weight of 272.69 g/mol. Its IUPAC name is 4-chlorobenzo[b][1]benzoxepine-6-carboxylic acid.

Molecular Properties

Compound Name4-chlorobenzo[b][1]benzoxepine-6-carboxylic acid
PubChem CID18663598
Molecular FormulaC15H9ClO3
Molecular Weight272.69 g/mol
Exact Mass272.02
IUPAC Name4-chlorobenzo[b][1]benzoxepine-6-carboxylic acid
SMILESO=C(O)C1=Cc2c(Cl)cccc2Oc2ccccc21
InChIInChI=1S/C15H9ClO3/c16-12-5-3-7-14-11(12)8-10(15(17)18)9-4-1-2-6-13(9)19-14/h1-8H,(H,17,18)
InChIKeyMDVKLVAUHIEZJZ-UHFFFAOYSA-N
XLogP4.07
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.69
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

benzo[b][1]benzoxepine-5-carboxylic acid
CID 101334283
(4-chlorobenzo[b][1]benzoxepin-6-yl)methanol
CID 18663597
[1]benzoxepino[3,2-c]pyridine-6-carboxylic acid
CID 68887653
3-chlorobenzo[b][1]benzoxepine-5,6-dicarboxylic acid
CID 59800201
2-chloro-6-(2-chlorophenyl)benzoic acid
CID 53225809
1,2-benzodioxine-4-carboxylic acid
CID 87303775
3-tert-butylbenzo[b][1]benzoxepine-5-carboxylic acid
CID 18663615
CID 102252121
CID 102252121
9-chloro-10H-phenoxazine-1-carboxylic acid
CID 151951306
5-(2-chlorophenyl)furan-2-carboxylic acid
CID 784625
1-chloro-9H-xanthene-9-carboxylic acid
CID 54410254
14-oxatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene
CID 139199451

Frequently Asked Questions

What is the IUPAC name of 4-chlorobenzo[b][1]benzoxepine-6-carboxylic acid?
The IUPAC name of 4-chlorobenzo[b][1]benzoxepine-6-carboxylic acid (CID 18663598) is 4-chlorobenzo[b][1]benzoxepine-6-carboxylic acid.
What is the SMILES notation for 4-chlorobenzo[b][1]benzoxepine-6-carboxylic acid?
The canonical SMILES for 4-chlorobenzo[b][1]benzoxepine-6-carboxylic acid is O=C(O)C1=Cc2c(Cl)cccc2Oc2ccccc21.
What is the InChIKey of 4-chlorobenzo[b][1]benzoxepine-6-carboxylic acid?
The InChIKey is MDVKLVAUHIEZJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClO3/c16-12-5-3-7-14-11(12)8-10(15(17)18)9-4-1-2-6-13(9)19-14/h1-8H,(H,17,18).
What are the key properties of 4-chlorobenzo[b][1]benzoxepine-6-carboxylic acid?
4-chlorobenzo[b][1]benzoxepine-6-carboxylic acid has a molecular weight of 272.69 g/mol, XLogP of 4.07, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chlorobenzo[b][1]benzoxepine-6-carboxylic acid is sourced from PubChem (CID 18663598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).