(5-bromo-2-chlorophenyl)-[4-(3-oxabicyclo[3.1.0]hexan-6-yloxy)phenyl]methanone

C18H14BrClO3 — CID 90127750

IUPAC(5-bromo-2-chlorophenyl)-[4-(3-oxabicyclo[3.1.0]hexan-6-yloxy)phenyl]methanone
SMILESO=C(c1ccc(OC2C3COCC32)cc1)c1cc(Br)ccc1Cl
InChIInChI=1S/C18H14BrClO3/c19-11-3-6-16(20)13(7-11)17(21)10-1-4-12(5-2-10)23-18-14-8-22-9-15(14)18/h1-7,14-15,18H,8-9H2
InChIKeyORHJMAFZKIOFMM-UHFFFAOYSA-N
MW393.66 g/mol
LogP4.36
Rot. Bonds4

About (5-bromo-2-chlorophenyl)-[4-(3-oxabicyclo[3.1.0]hexan-6-yloxy)phenyl]methanone

(5-bromo-2-chlorophenyl)-[4-(3-oxabicyclo[3.1.0]hexan-6-yloxy)phenyl]methanone (PubChem CID 90127750) has the molecular formula C18H14BrClO3 and a molecular weight of 393.66 g/mol. Its IUPAC name is (5-bromo-2-chlorophenyl)-[4-(3-oxabicyclo[3.1.0]hexan-6-yloxy)phenyl]methanone.

Molecular Properties

Compound Name(5-bromo-2-chlorophenyl)-[4-(3-oxabicyclo[3.1.0]hexan-6-yloxy)phenyl]methanone
PubChem CID90127750
Molecular FormulaC18H14BrClO3
Molecular Weight393.66 g/mol
Exact Mass391.98
IUPAC Name(5-bromo-2-chlorophenyl)-[4-(3-oxabicyclo[3.1.0]hexan-6-yloxy)phenyl]methanone
SMILESO=C(c1ccc(OC2C3COCC32)cc1)c1cc(Br)ccc1Cl
InChIInChI=1S/C18H14BrClO3/c19-11-3-6-16(20)13(7-11)17(21)10-1-4-12(5-2-10)23-18-14-8-22-9-15(14)18/h1-7,14-15,18H,8-9H2
InChIKeyORHJMAFZKIOFMM-UHFFFAOYSA-N
XLogP4.36
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.66
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(5-bromo-2-chlorophenyl)-naphthalen-2-ylmethanone
CID 114970356
(5-bromo-2-chlorophenyl)-[4-(2,2-dibromo-1-deuteriocyclopropyl)phenyl]methanone
CID 59235322
(4-methoxycarbonylphenyl) 5-bromo-2-chlorobenzoate
CID 7956906
(5-bromo-2-chlorophenyl)-(4,5-dimethoxy-2-methylphenyl)methanone
CID 43626582
[2-chloro-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]-[4-(oxolan-3-yloxy)phenyl]methanone
CID 138112239
(2,5-dichlorophenyl)-[4-(morpholin-4-ylmethyl)phenyl]methanone
CID 24724256
4-bromo-2-(4-methoxybenzoyl)benzonitrile
CID 121004784
3-(4-bromo-2-chlorophenoxy)oxetane
CID 118058057
(4-bromo-2-chlorophenyl)-(4-tert-butylphenyl)methanone
CID 43805057
potassium 5-bromo-2-chlorobenzoate
CID 23680159
sodium 5-bromo-2-chlorobenzoate
CID 138319500
(5-bromo-2-fluorophenyl)-(4-propan-2-yloxyphenyl)methanone
CID 43339553

Frequently Asked Questions

What is the IUPAC name of (5-bromo-2-chlorophenyl)-[4-(3-oxabicyclo[3.1.0]hexan-6-yloxy)phenyl]methanone?
The IUPAC name of (5-bromo-2-chlorophenyl)-[4-(3-oxabicyclo[3.1.0]hexan-6-yloxy)phenyl]methanone (CID 90127750) is (5-bromo-2-chlorophenyl)-[4-(3-oxabicyclo[3.1.0]hexan-6-yloxy)phenyl]methanone.
What is the SMILES notation for (5-bromo-2-chlorophenyl)-[4-(3-oxabicyclo[3.1.0]hexan-6-yloxy)phenyl]methanone?
The canonical SMILES for (5-bromo-2-chlorophenyl)-[4-(3-oxabicyclo[3.1.0]hexan-6-yloxy)phenyl]methanone is O=C(c1ccc(OC2C3COCC32)cc1)c1cc(Br)ccc1Cl.
What is the InChIKey of (5-bromo-2-chlorophenyl)-[4-(3-oxabicyclo[3.1.0]hexan-6-yloxy)phenyl]methanone?
The InChIKey is ORHJMAFZKIOFMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrClO3/c19-11-3-6-16(20)13(7-11)17(21)10-1-4-12(5-2-10)23-18-14-8-22-9-15(14)18/h1-7,14-15,18H,8-9H2.
What are the key properties of (5-bromo-2-chlorophenyl)-[4-(3-oxabicyclo[3.1.0]hexan-6-yloxy)phenyl]methanone?
(5-bromo-2-chlorophenyl)-[4-(3-oxabicyclo[3.1.0]hexan-6-yloxy)phenyl]methanone has a molecular weight of 393.66 g/mol, XLogP of 4.36, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-2-chlorophenyl)-[4-(3-oxabicyclo[3.1.0]hexan-6-yloxy)phenyl]methanone is sourced from PubChem (CID 90127750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).