(4-chlorobenzo[b][1]benzoxepin-6-yl)methanol

C15H11ClO2 — CID 18663597

IUPAC(4-chlorobenzo[b][1]benzoxepin-6-yl)methanol
SMILESOCC1=Cc2c(Cl)cccc2Oc2ccccc21
InChIInChI=1S/C15H11ClO2/c16-13-5-3-7-15-12(13)8-10(9-17)11-4-1-2-6-14(11)18-15/h1-8,17H,9H2
InChIKeyWCZADETYZMUINP-UHFFFAOYSA-N
MW258.70 g/mol
LogP3.98
Rot. Bonds1

About (4-chlorobenzo[b][1]benzoxepin-6-yl)methanol

(4-chlorobenzo[b][1]benzoxepin-6-yl)methanol (PubChem CID 18663597) has the molecular formula C15H11ClO2 and a molecular weight of 258.70 g/mol. Its IUPAC name is (4-chlorobenzo[b][1]benzoxepin-6-yl)methanol.

Molecular Properties

Compound Name(4-chlorobenzo[b][1]benzoxepin-6-yl)methanol
PubChem CID18663597
Molecular FormulaC15H11ClO2
Molecular Weight258.70 g/mol
Exact Mass258.04
IUPAC Name(4-chlorobenzo[b][1]benzoxepin-6-yl)methanol
SMILESOCC1=Cc2c(Cl)cccc2Oc2ccccc21
InChIInChI=1S/C15H11ClO2/c16-13-5-3-7-15-12(13)8-10(9-17)11-4-1-2-6-14(11)18-15/h1-8,17H,9H2
InChIKeyWCZADETYZMUINP-UHFFFAOYSA-N
XLogP3.98
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.70
LogP ≤ 53.98
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

4-chlorobenzo[b][1]benzoxepine-6-carboxylic acid
CID 18663598
6-(bromomethyl)-2-(trifluoromethyl)benzo[b][1]benzoxepine;[2-(trifluoromethyl)benzo[b][1]benzoxepin-6-yl]methanol
CID 162142954
14-oxatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene
CID 139199451
7-chlorobenzo[b][1,4]benzoxazepine
CID 19022918
14-chloro-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene
CID 142726104
3,13-dioxatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaen-4-ylmethanol
CID 10015652
9-[2,3-di(xanthen-9-ylidene)cyclopropylidene]xanthene
CID 102008343
CID 25021416
CID 25021416
9-penta-1,4-diyn-3-ylidenexanthene
CID 11622860
1-benzo[b][1]benzoxepin-5-yl-N-methylmethanamine
CID 10037165
[5-(2-chlorophenyl)furan-2-yl]methanol
CID 4796268
1-(benzo[b][1]benzoxepin-5-ylmethyl)pyrrole
CID 140972808

Frequently Asked Questions

What is the IUPAC name of (4-chlorobenzo[b][1]benzoxepin-6-yl)methanol?
The IUPAC name of (4-chlorobenzo[b][1]benzoxepin-6-yl)methanol (CID 18663597) is (4-chlorobenzo[b][1]benzoxepin-6-yl)methanol.
What is the SMILES notation for (4-chlorobenzo[b][1]benzoxepin-6-yl)methanol?
The canonical SMILES for (4-chlorobenzo[b][1]benzoxepin-6-yl)methanol is OCC1=Cc2c(Cl)cccc2Oc2ccccc21.
What is the InChIKey of (4-chlorobenzo[b][1]benzoxepin-6-yl)methanol?
The InChIKey is WCZADETYZMUINP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClO2/c16-13-5-3-7-15-12(13)8-10(9-17)11-4-1-2-6-14(11)18-15/h1-8,17H,9H2.
What are the key properties of (4-chlorobenzo[b][1]benzoxepin-6-yl)methanol?
(4-chlorobenzo[b][1]benzoxepin-6-yl)methanol has a molecular weight of 258.70 g/mol, XLogP of 3.98, 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]benzoxepin-6-yl)methanol is sourced from PubChem (CID 18663597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).