(4-bromo-2-methoxyphenyl)-(4-butylphenyl)methanone

C18H19BrO2 — CID 115368728

IUPAC(4-bromo-2-methoxyphenyl)-(4-butylphenyl)methanone
SMILESCCCCc1ccc(C(=O)c2ccc(Br)cc2OC)cc1
InChIInChI=1S/C18H19BrO2/c1-3-4-5-13-6-8-14(9-7-13)18(20)16-11-10-15(19)12-17(16)21-2/h6-12H,3-5H2,1-2H3
InChIKeyKEFCGSUMVQYOEM-UHFFFAOYSA-N
MW347.25 g/mol
LogP5.03
Rot. Bonds6

About (4-bromo-2-methoxyphenyl)-(4-butylphenyl)methanone

(4-bromo-2-methoxyphenyl)-(4-butylphenyl)methanone (PubChem CID 115368728) has the molecular formula C18H19BrO2 and a molecular weight of 347.25 g/mol. Its IUPAC name is (4-bromo-2-methoxyphenyl)-(4-butylphenyl)methanone.

Molecular Properties

Compound Name(4-bromo-2-methoxyphenyl)-(4-butylphenyl)methanone
PubChem CID115368728
Molecular FormulaC18H19BrO2
Molecular Weight347.25 g/mol
Exact Mass346.06
IUPAC Name(4-bromo-2-methoxyphenyl)-(4-butylphenyl)methanone
SMILESCCCCc1ccc(C(=O)c2ccc(Br)cc2OC)cc1
InChIInChI=1S/C18H19BrO2/c1-3-4-5-13-6-8-14(9-7-13)18(20)16-11-10-15(19)12-17(16)21-2/h6-12H,3-5H2,1-2H3
InChIKeyKEFCGSUMVQYOEM-UHFFFAOYSA-N
XLogP5.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.25
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(4-bromo-2-methoxyphenyl)-[4-(2-methylpropyl)phenyl]methanone
CID 115368731
(4-butylphenyl)-(3-fluoro-4-methoxyphenyl)methanone
CID 63492657
1-(4-bromo-2-methoxyphenyl)-3-(4-methoxyphenyl)propan-1-one
CID 114974372
[4-(aminomethyl)phenyl]-(5-bromo-2-methoxyphenyl)methanone
CID 116917510
4-bromo-N-butyl-2-methoxy-N-methylbenzamide
CID 78987650
(2-bromofuran-3-yl)-(4-butylphenyl)methanone
CID 106851240
(4-bromo-2-methoxyphenyl)-thiophen-3-ylmethanone
CID 114975240
(5-amino-2,4-dimethylphenyl)-(4-butylphenyl)methanone
CID 102706964
(4-bromo-2-methoxyphenyl)-(4-methoxy-2,5-dimethylphenyl)methanone
CID 115797925
4-(4-bromobenzoyl)-3-methoxybenzenesulfonic acid
CID 139945454
(4-hexylphenyl) 4-(4-bromobenzoyl)oxy-3-methoxybenzoate
CID 71410804
(5-chloro-2-methoxyphenyl)-(4-propylphenyl)methanone
CID 43338022

Frequently Asked Questions

What is the IUPAC name of (4-bromo-2-methoxyphenyl)-(4-butylphenyl)methanone?
The IUPAC name of (4-bromo-2-methoxyphenyl)-(4-butylphenyl)methanone (CID 115368728) is (4-bromo-2-methoxyphenyl)-(4-butylphenyl)methanone.
What is the SMILES notation for (4-bromo-2-methoxyphenyl)-(4-butylphenyl)methanone?
The canonical SMILES for (4-bromo-2-methoxyphenyl)-(4-butylphenyl)methanone is CCCCc1ccc(C(=O)c2ccc(Br)cc2OC)cc1.
What is the InChIKey of (4-bromo-2-methoxyphenyl)-(4-butylphenyl)methanone?
The InChIKey is KEFCGSUMVQYOEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrO2/c1-3-4-5-13-6-8-14(9-7-13)18(20)16-11-10-15(19)12-17(16)21-2/h6-12H,3-5H2,1-2H3.
What are the key properties of (4-bromo-2-methoxyphenyl)-(4-butylphenyl)methanone?
(4-bromo-2-methoxyphenyl)-(4-butylphenyl)methanone has a molecular weight of 347.25 g/mol, XLogP of 5.03, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2-methoxyphenyl)-(4-butylphenyl)methanone is sourced from PubChem (CID 115368728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).