4-[4-(3-methylphenyl)-2,3-dihydro-1-benzoxepin-5-yl]phenol

C23H20O2 — CID 11232715

IUPAC4-[4-(3-methylphenyl)-2,3-dihydro-1-benzoxepin-5-yl]phenol
SMILESCc1cccc(C2=C(c3ccc(O)cc3)c3ccccc3OCC2)c1
InChIInChI=1S/C23H20O2/c1-16-5-4-6-18(15-16)20-13-14-25-22-8-3-2-7-21(22)23(20)17-9-11-19(24)12-10-17/h2-12,15,24H,13-14H2,1H3
InChIKeyZBSIQYJXHJFEKX-UHFFFAOYSA-N
MW328.41 g/mol
LogP5.44
Rot. Bonds2

About 4-[4-(3-methylphenyl)-2,3-dihydro-1-benzoxepin-5-yl]phenol

4-[4-(3-methylphenyl)-2,3-dihydro-1-benzoxepin-5-yl]phenol (PubChem CID 11232715) has the molecular formula C23H20O2 and a molecular weight of 328.41 g/mol. Its IUPAC name is 4-[4-(3-methylphenyl)-2,3-dihydro-1-benzoxepin-5-yl]phenol.

Molecular Properties

Compound Name4-[4-(3-methylphenyl)-2,3-dihydro-1-benzoxepin-5-yl]phenol
PubChem CID11232715
Molecular FormulaC23H20O2
Molecular Weight328.41 g/mol
Exact Mass328.15
IUPAC Name4-[4-(3-methylphenyl)-2,3-dihydro-1-benzoxepin-5-yl]phenol
SMILESCc1cccc(C2=C(c3ccc(O)cc3)c3ccccc3OCC2)c1
InChIInChI=1S/C23H20O2/c1-16-5-4-6-18(15-16)20-13-14-25-22-8-3-2-7-21(22)23(20)17-9-11-19(24)12-10-17/h2-12,15,24H,13-14H2,1H3
InChIKeyZBSIQYJXHJFEKX-UHFFFAOYSA-N
XLogP5.44
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.41
LogP ≤ 55.44
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-(7-methyl-3-phenyl-2H-chromen-4-yl)phenol
CID 159502162
4-(3-methylphenyl)-2H-chromene
CID 102023615
ethane;(3S)-1-(3-fluoropropyl)-3-[4-[8-methyl-4-(3-methylphenyl)-2,3-dihydro-1-benzoxepin-5-yl]phenoxy]pyrrolidine
CID 142351370
3-(4-methylphenyl)-2-[(4-methylphenyl)methylidene]-7-oxatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraene
CID 123533625
2-(3-methylphenyl)phenol
CID 11206198
5-methyl-4-phenyl-2,3-dihydrofuro[3,2-d][1]benzoxepine
CID 139204810
2-fluoro-6-[5-(4-hydroxyphenyl)-2-methyl-8,9-dihydro-7H-benzo[7]annulen-6-yl]phenol
CID 156716310
4-(4-bromo-8-fluoro-2,3-dihydro-1-benzoxepin-5-yl)phenol
CID 154585636
4-[(dimethylamino)methyl]-5-(3-hydroxyphenyl)-2,3-dihydro-1-benzoxepin-8-ol;hydrochloride
CID 19367714
2-[4-[4-(2-methoxyphenyl)-2,3-dihydro-1-benzoxepin-5-yl]phenoxy]-N,N-dimethylethanamine
CID 11395903
3-methyl-5-(3-methylphenyl)-2H-pyrrole
CID 143763565
4-[8-methoxy-5-[4-(4-propan-2-ylazocan-1-yl)phenyl]-2,3-dihydro-1-benzoxepin-4-yl]phenol
CID 174284843

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-methylphenyl)-2,3-dihydro-1-benzoxepin-5-yl]phenol?
The IUPAC name of 4-[4-(3-methylphenyl)-2,3-dihydro-1-benzoxepin-5-yl]phenol (CID 11232715) is 4-[4-(3-methylphenyl)-2,3-dihydro-1-benzoxepin-5-yl]phenol.
What is the SMILES notation for 4-[4-(3-methylphenyl)-2,3-dihydro-1-benzoxepin-5-yl]phenol?
The canonical SMILES for 4-[4-(3-methylphenyl)-2,3-dihydro-1-benzoxepin-5-yl]phenol is Cc1cccc(C2=C(c3ccc(O)cc3)c3ccccc3OCC2)c1.
What is the InChIKey of 4-[4-(3-methylphenyl)-2,3-dihydro-1-benzoxepin-5-yl]phenol?
The InChIKey is ZBSIQYJXHJFEKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20O2/c1-16-5-4-6-18(15-16)20-13-14-25-22-8-3-2-7-21(22)23(20)17-9-11-19(24)12-10-17/h2-12,15,24H,13-14H2,1H3.
What are the key properties of 4-[4-(3-methylphenyl)-2,3-dihydro-1-benzoxepin-5-yl]phenol?
4-[4-(3-methylphenyl)-2,3-dihydro-1-benzoxepin-5-yl]phenol has a molecular weight of 328.41 g/mol, XLogP of 5.44, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-methylphenyl)-2,3-dihydro-1-benzoxepin-5-yl]phenol is sourced from PubChem (CID 11232715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).