2,5-dichloro-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)phenol

C15H12Cl2O3 — CID 107663305

IUPAC2,5-dichloro-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)phenol
SMILESOc1cc(Cl)c(-c2ccc3c(c2)OCCCO3)cc1Cl
InChIInChI=1S/C15H12Cl2O3/c16-11-8-13(18)12(17)7-10(11)9-2-3-14-15(6-9)20-5-1-4-19-14/h2-3,6-8,18H,1,4-5H2
InChIKeyWZVWKDYOCTZWJJ-UHFFFAOYSA-N
MW311.16 g/mol
LogP4.53
Rot. Bonds1

About 2,5-dichloro-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)phenol

2,5-dichloro-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)phenol (PubChem CID 107663305) has the molecular formula C15H12Cl2O3 and a molecular weight of 311.16 g/mol. Its IUPAC name is 2,5-dichloro-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)phenol.

Molecular Properties

Compound Name2,5-dichloro-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)phenol
PubChem CID107663305
Molecular FormulaC15H12Cl2O3
Molecular Weight311.16 g/mol
Exact Mass310.02
IUPAC Name2,5-dichloro-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)phenol
SMILESOc1cc(Cl)c(-c2ccc3c(c2)OCCCO3)cc1Cl
InChIInChI=1S/C15H12Cl2O3/c16-11-8-13(18)12(17)7-10(11)9-2-3-14-15(6-9)20-5-1-4-19-14/h2-3,6-8,18H,1,4-5H2
InChIKeyWZVWKDYOCTZWJJ-UHFFFAOYSA-N
XLogP4.53
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.16
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,5-dichloro-4-(2,3-dihydro-1-benzofuran-5-yl)phenol
CID 107663413
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)phenol
CID 83128683
4-(1,3-benzodioxol-5-yl)-2-chlorophenol
CID 39232296
4-chloro-2-(2,3-dihydro-1,4-benzodioxin-6-yl)aniline
CID 81274653
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)thiophene-2-carboxylic acid
CID 63798374
1-[2-chloro-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)phenyl]ethanamine
CID 82772106
7-(4-propan-2-ylphenyl)-3,4-dihydro-2H-1,5-benzodioxepine
CID 58689144
3-chloro-6-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyridazine
CID 43583883
5-chloro-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,2-oxazole
CID 80645898
6-chloro-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-indole-3-carboxylic acid
CID 129225366
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1H-pyrrole-2-carboxylic acid
CID 79325530
4,6-dichloro-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-fluoropyrimidine
CID 80550965

Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)phenol?
The IUPAC name of 2,5-dichloro-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)phenol (CID 107663305) is 2,5-dichloro-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)phenol.
What is the SMILES notation for 2,5-dichloro-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)phenol?
The canonical SMILES for 2,5-dichloro-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)phenol is Oc1cc(Cl)c(-c2ccc3c(c2)OCCCO3)cc1Cl.
What is the InChIKey of 2,5-dichloro-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)phenol?
The InChIKey is WZVWKDYOCTZWJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Cl2O3/c16-11-8-13(18)12(17)7-10(11)9-2-3-14-15(6-9)20-5-1-4-19-14/h2-3,6-8,18H,1,4-5H2.
What are the key properties of 2,5-dichloro-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)phenol?
2,5-dichloro-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)phenol has a molecular weight of 311.16 g/mol, XLogP of 4.53, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)phenol is sourced from PubChem (CID 107663305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).