[4-bromo-2-(2,5-dimethoxyphenyl)phenyl]-(3-methylphenyl)methanone

C22H19BrO3 — CID 100985241

IUPAC[4-bromo-2-(2,5-dimethoxyphenyl)phenyl]-(3-methylphenyl)methanone
SMILESCOc1ccc(OC)c(-c2cc(Br)ccc2C(=O)c2cccc(C)c2)c1
InChIInChI=1S/C22H19BrO3/c1-14-5-4-6-15(11-14)22(24)18-9-7-16(23)12-19(18)20-13-17(25-2)8-10-21(20)26-3/h4-13H,1-3H3
InChIKeyQEJOLEGMQYLQOI-UHFFFAOYSA-N
MW411.30 g/mol
LogP5.67
Rot. Bonds5

About [4-bromo-2-(2,5-dimethoxyphenyl)phenyl]-(3-methylphenyl)methanone

[4-bromo-2-(2,5-dimethoxyphenyl)phenyl]-(3-methylphenyl)methanone (PubChem CID 100985241) has the molecular formula C22H19BrO3 and a molecular weight of 411.30 g/mol. Its IUPAC name is [4-bromo-2-(2,5-dimethoxyphenyl)phenyl]-(3-methylphenyl)methanone.

Molecular Properties

Compound Name[4-bromo-2-(2,5-dimethoxyphenyl)phenyl]-(3-methylphenyl)methanone
PubChem CID100985241
Molecular FormulaC22H19BrO3
Molecular Weight411.30 g/mol
Exact Mass410.05
IUPAC Name[4-bromo-2-(2,5-dimethoxyphenyl)phenyl]-(3-methylphenyl)methanone
SMILESCOc1ccc(OC)c(-c2cc(Br)ccc2C(=O)c2cccc(C)c2)c1
InChIInChI=1S/C22H19BrO3/c1-14-5-4-6-15(11-14)22(24)18-9-7-16(23)12-19(18)20-13-17(25-2)8-10-21(20)26-3/h4-13H,1-3H3
InChIKeyQEJOLEGMQYLQOI-UHFFFAOYSA-N
XLogP5.67
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.30
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2-bromo-4,5-dimethoxyphenyl)-(3-methylphenyl)methanone
CID 43161114
(5-bromo-2-methoxyphenyl)-(3-bromophenyl)methanone
CID 43161777
(4-bromo-2-iodophenyl)-(3-methylphenyl)methanone
CID 15467561
2-methoxy-5-(3-methylbenzoyl)benzoic acid
CID 22917219
(2-bromo-4-methoxyphenyl)-(2-methoxy-5-methylphenyl)methanone
CID 62505963
(2,3-dimethoxyphenyl)-(3-methylphenyl)methanone
CID 105079255
(5-bromo-2-methylphenyl)-(2,5-dimethoxyphenyl)methanone
CID 65306184
(2,5-dimethoxyphenyl)-(3-iodophenyl)methanone
CID 43337349
(2-bromo-4-methoxyphenyl)-(4-bromophenyl)methanone
CID 60786107
(4-bromophenyl)-(3-methoxyphenyl)methanone
CID 2757032
(3-bromo-4-methoxyphenyl)-(3-methoxyphenyl)methanone
CID 43161767
(2-amino-4-bromophenyl)-(2,5-dimethoxyphenyl)methanone
CID 116591846

Frequently Asked Questions

What is the IUPAC name of [4-bromo-2-(2,5-dimethoxyphenyl)phenyl]-(3-methylphenyl)methanone?
The IUPAC name of [4-bromo-2-(2,5-dimethoxyphenyl)phenyl]-(3-methylphenyl)methanone (CID 100985241) is [4-bromo-2-(2,5-dimethoxyphenyl)phenyl]-(3-methylphenyl)methanone.
What is the SMILES notation for [4-bromo-2-(2,5-dimethoxyphenyl)phenyl]-(3-methylphenyl)methanone?
The canonical SMILES for [4-bromo-2-(2,5-dimethoxyphenyl)phenyl]-(3-methylphenyl)methanone is COc1ccc(OC)c(-c2cc(Br)ccc2C(=O)c2cccc(C)c2)c1.
What is the InChIKey of [4-bromo-2-(2,5-dimethoxyphenyl)phenyl]-(3-methylphenyl)methanone?
The InChIKey is QEJOLEGMQYLQOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrO3/c1-14-5-4-6-15(11-14)22(24)18-9-7-16(23)12-19(18)20-13-17(25-2)8-10-21(20)26-3/h4-13H,1-3H3.
What are the key properties of [4-bromo-2-(2,5-dimethoxyphenyl)phenyl]-(3-methylphenyl)methanone?
[4-bromo-2-(2,5-dimethoxyphenyl)phenyl]-(3-methylphenyl)methanone has a molecular weight of 411.30 g/mol, XLogP of 5.67, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-2-(2,5-dimethoxyphenyl)phenyl]-(3-methylphenyl)methanone is sourced from PubChem (CID 100985241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).