4-(8-chloro-11-oxo-6H-benzo[c][1]benzoxepin-2-yl)butanoic acid

C18H15ClO4 — CID 159940901

IUPAC4-(8-chloro-11-oxo-6H-benzo[c][1]benzoxepin-2-yl)butanoic acid
SMILESO=C(O)CCCc1ccc2c(c1)C(=O)c1ccc(Cl)cc1CO2
InChIInChI=1S/C18H15ClO4/c19-13-5-6-14-12(9-13)10-23-16-7-4-11(2-1-3-17(20)21)8-15(16)18(14)22/h4-9H,1-3,10H2,(H,20,21)
InChIKeyOAWCGHRWFLZBQC-UHFFFAOYSA-N
MW330.77 g/mol
LogP3.87
Rot. Bonds4

About 4-(8-chloro-11-oxo-6H-benzo[c][1]benzoxepin-2-yl)butanoic acid

4-(8-chloro-11-oxo-6H-benzo[c][1]benzoxepin-2-yl)butanoic acid (PubChem CID 159940901) has the molecular formula C18H15ClO4 and a molecular weight of 330.77 g/mol. Its IUPAC name is 4-(8-chloro-11-oxo-6H-benzo[c][1]benzoxepin-2-yl)butanoic acid.

Molecular Properties

Compound Name4-(8-chloro-11-oxo-6H-benzo[c][1]benzoxepin-2-yl)butanoic acid
PubChem CID159940901
Molecular FormulaC18H15ClO4
Molecular Weight330.77 g/mol
Exact Mass330.07
IUPAC Name4-(8-chloro-11-oxo-6H-benzo[c][1]benzoxepin-2-yl)butanoic acid
SMILESO=C(O)CCCc1ccc2c(c1)C(=O)c1ccc(Cl)cc1CO2
InChIInChI=1S/C18H15ClO4/c19-13-5-6-14-12(9-13)10-23-16-7-4-11(2-1-3-17(20)21)8-15(16)18(14)22/h4-9H,1-3,10H2,(H,20,21)
InChIKeyOAWCGHRWFLZBQC-UHFFFAOYSA-N
XLogP3.87
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.77
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(6H-benzo[c]chromen-9-yl)butanoic acid
CID 139771669
2-(8-fluoro-11-oxo-6H-benzo[c][1]benzoxepin-2-yl)acetic acid
CID 21269161
potassium 2-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)acetate
CID 23665785
4-[4-(4-chloro-2-methylphenyl)phenyl]butanoic acid
CID 21437966
2-ethyl-6H-benzo[c][1]benzoxepin-11-one
CID 13052208
2-(6-hexyl-4-oxochromen-3-ylidene)acetic acid
CID 139756017
4-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)butanoic acid
CID 6473219
5-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)pentanoic acid
CID 43330645
N-hydroxy-N-[(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)methyl]acetamide
CID 10637730
ethyl 4-[2-(2-acetyloxyethyl)-8-chloro-6H-benzo[c][1]benzoxepin-11-ylidene]piperidine-1-carboxylate
CID 59641772
4-(2-cyclopropyl-3-oxo-1H-isoindol-5-yl)butanoic acid
CID 117401771
[acetyl-[(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)methyl]amino] acetate
CID 10806985

Frequently Asked Questions

What is the IUPAC name of 4-(8-chloro-11-oxo-6H-benzo[c][1]benzoxepin-2-yl)butanoic acid?
The IUPAC name of 4-(8-chloro-11-oxo-6H-benzo[c][1]benzoxepin-2-yl)butanoic acid (CID 159940901) is 4-(8-chloro-11-oxo-6H-benzo[c][1]benzoxepin-2-yl)butanoic acid.
What is the SMILES notation for 4-(8-chloro-11-oxo-6H-benzo[c][1]benzoxepin-2-yl)butanoic acid?
The canonical SMILES for 4-(8-chloro-11-oxo-6H-benzo[c][1]benzoxepin-2-yl)butanoic acid is O=C(O)CCCc1ccc2c(c1)C(=O)c1ccc(Cl)cc1CO2.
What is the InChIKey of 4-(8-chloro-11-oxo-6H-benzo[c][1]benzoxepin-2-yl)butanoic acid?
The InChIKey is OAWCGHRWFLZBQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClO4/c19-13-5-6-14-12(9-13)10-23-16-7-4-11(2-1-3-17(20)21)8-15(16)18(14)22/h4-9H,1-3,10H2,(H,20,21).
What are the key properties of 4-(8-chloro-11-oxo-6H-benzo[c][1]benzoxepin-2-yl)butanoic acid?
4-(8-chloro-11-oxo-6H-benzo[c][1]benzoxepin-2-yl)butanoic acid has a molecular weight of 330.77 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(8-chloro-11-oxo-6H-benzo[c][1]benzoxepin-2-yl)butanoic acid is sourced from PubChem (CID 159940901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).