2-(3-chlorobenzo[b][1]benzoxepin-5-yl)acetic acid

C16H11ClO3 — CID 67980037

IUPAC2-(3-chlorobenzo[b][1]benzoxepin-5-yl)acetic acid
SMILESO=C(O)CC1=Cc2ccccc2Oc2ccc(Cl)cc21
InChIInChI=1S/C16H11ClO3/c17-12-5-6-15-13(9-12)11(8-16(18)19)7-10-3-1-2-4-14(10)20-15/h1-7,9H,8H2,(H,18,19)
InChIKeyDHGLXMSLKDEWPU-UHFFFAOYSA-N
MW286.71 g/mol
LogP4.46
Rot. Bonds2

About 2-(3-chlorobenzo[b][1]benzoxepin-5-yl)acetic acid

2-(3-chlorobenzo[b][1]benzoxepin-5-yl)acetic acid (PubChem CID 67980037) has the molecular formula C16H11ClO3 and a molecular weight of 286.71 g/mol. Its IUPAC name is 2-(3-chlorobenzo[b][1]benzoxepin-5-yl)acetic acid.

Molecular Properties

Compound Name2-(3-chlorobenzo[b][1]benzoxepin-5-yl)acetic acid
PubChem CID67980037
Molecular FormulaC16H11ClO3
Molecular Weight286.71 g/mol
Exact Mass286.04
IUPAC Name2-(3-chlorobenzo[b][1]benzoxepin-5-yl)acetic acid
SMILESO=C(O)CC1=Cc2ccccc2Oc2ccc(Cl)cc21
InChIInChI=1S/C16H11ClO3/c17-12-5-6-15-13(9-12)11(8-16(18)19)7-10-3-1-2-4-14(10)20-15/h1-7,9H,8H2,(H,18,19)
InChIKeyDHGLXMSLKDEWPU-UHFFFAOYSA-N
XLogP4.46
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.71
LogP ≤ 54.46
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

1-(3-chlorobenzo[b][1]benzoxepin-5-yl)-N,N-dimethylmethanamine
CID 10016815
3-chlorobenzo[b][1]benzoxepine-5,6-dicarboxylic acid
CID 59800201
but-2-enedioic acid;1-(3-chlorobenzo[b][1]benzoxepin-5-yl)-4-methylpiperazine
CID 66694743
2-(3-chlorobenzo[b][1]benzoxepin-5-yl)sulfanyl-N,N-dimethylethanamine
CID 14476080
benzo[b][1]benzoxepine-5-carboxylic acid
CID 101334283
2-benzo[b][1]benzoxepin-2-ylacetic acid
CID 12789606
3-tert-butylbenzo[b][1]benzoxepine-5-carboxylic acid
CID 18663615
2-[2-chloro-4-(2,5-dichlorophenyl)phenyl]acetic acid
CID 176516194
9-chloro-5-methoxycarbonyl-13-oxa-4-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2,5,7(12),8,10,14,16-octaene-3-carboxylic acid
CID 10172781
2-chloro-1-(2-chlorophenoxazin-10-yl)ethanone
CID 10803696
6-chloro-3-(phenyl-λ3-iodanylidene)chromene-2,4-dione
CID 101202383
2-(3-oxoinden-1-yl)acetic acid
CID 141275654

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorobenzo[b][1]benzoxepin-5-yl)acetic acid?
The IUPAC name of 2-(3-chlorobenzo[b][1]benzoxepin-5-yl)acetic acid (CID 67980037) is 2-(3-chlorobenzo[b][1]benzoxepin-5-yl)acetic acid.
What is the SMILES notation for 2-(3-chlorobenzo[b][1]benzoxepin-5-yl)acetic acid?
The canonical SMILES for 2-(3-chlorobenzo[b][1]benzoxepin-5-yl)acetic acid is O=C(O)CC1=Cc2ccccc2Oc2ccc(Cl)cc21.
What is the InChIKey of 2-(3-chlorobenzo[b][1]benzoxepin-5-yl)acetic acid?
The InChIKey is DHGLXMSLKDEWPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClO3/c17-12-5-6-15-13(9-12)11(8-16(18)19)7-10-3-1-2-4-14(10)20-15/h1-7,9H,8H2,(H,18,19).
What are the key properties of 2-(3-chlorobenzo[b][1]benzoxepin-5-yl)acetic acid?
2-(3-chlorobenzo[b][1]benzoxepin-5-yl)acetic acid has a molecular weight of 286.71 g/mol, XLogP of 4.46, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorobenzo[b][1]benzoxepin-5-yl)acetic acid is sourced from PubChem (CID 67980037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).