[2-(3-bromo-2,5,6-trimethoxybenzoyl)phenyl]-(2,6-dichlorophenyl)methanone

C23H17BrCl2O5 — CID 141016409

IUPAC[2-(3-bromo-2,5,6-trimethoxybenzoyl)phenyl]-(2,6-dichlorophenyl)methanone
SMILESCOc1cc(Br)c(OC)c(C(=O)c2ccccc2C(=O)c2c(Cl)cccc2Cl)c1OC
InChIInChI=1S/C23H17BrCl2O5/c1-29-17-11-14(24)22(30-2)19(23(17)31-3)21(28)13-8-5-4-7-12(13)20(27)18-15(25)9-6-10-16(18)26/h4-11H,1-3H3
InChIKeyKDTYSOMZXRYSLX-UHFFFAOYSA-N
MW524.19 g/mol
LogP6.24
Rot. Bonds7

About [2-(3-bromo-2,5,6-trimethoxybenzoyl)phenyl]-(2,6-dichlorophenyl)methanone

[2-(3-bromo-2,5,6-trimethoxybenzoyl)phenyl]-(2,6-dichlorophenyl)methanone (PubChem CID 141016409) has the molecular formula C23H17BrCl2O5 and a molecular weight of 524.19 g/mol. Its IUPAC name is [2-(3-bromo-2,5,6-trimethoxybenzoyl)phenyl]-(2,6-dichlorophenyl)methanone.

Molecular Properties

Compound Name[2-(3-bromo-2,5,6-trimethoxybenzoyl)phenyl]-(2,6-dichlorophenyl)methanone
PubChem CID141016409
Molecular FormulaC23H17BrCl2O5
Molecular Weight524.19 g/mol
Exact Mass521.96
IUPAC Name[2-(3-bromo-2,5,6-trimethoxybenzoyl)phenyl]-(2,6-dichlorophenyl)methanone
SMILESCOc1cc(Br)c(OC)c(C(=O)c2ccccc2C(=O)c2c(Cl)cccc2Cl)c1OC
InChIInChI=1S/C23H17BrCl2O5/c1-29-17-11-14(24)22(30-2)19(23(17)31-3)21(28)13-8-5-4-7-12(13)20(27)18-15(25)9-6-10-16(18)26/h4-11H,1-3H3
InChIKeyKDTYSOMZXRYSLX-UHFFFAOYSA-N
XLogP6.24
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.19
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2,3-dichlorophenyl)-(2,6-dimethoxyphenyl)methanone
CID 114970477
1-(3-bromo-2,5,6-trimethoxyphenyl)ethanone
CID 117466723
(3-bromo-2-chlorophenyl)-(4-bromo-2,5-dimethoxyphenyl)methanone
CID 105056365
(4-bromo-3-chlorophenyl)-(2,6-dimethoxyphenyl)methanone
CID 115813439
(2,6-dichlorophenyl)-(2,4-dimethoxy-5-propan-2-ylphenyl)methanone
CID 68971573
(2-acetyl-6-bromo-3-methoxyphenyl) 2-chlorobenzoate
CID 5314981
(5-bromo-2-methoxyphenyl)-(2-chlorophenyl)methanone
CID 43339911
methyl 2-(2,3,6-trimethoxybenzoyl)benzoate
CID 10640148
(3-chloro-2,6-dimethoxyphenyl)-(2-chloro-6-methoxyphenyl)methanone
CID 152725643
3-chloro-2-fluoro-5,6-dimethoxybenzoic acid
CID 117341260
(2-amino-6-methoxyphenyl)-(4-bromo-5-chloro-2-fluorophenyl)methanone
CID 105400302
[2-(2,6-dimethoxy-3,5-dimethylbenzoyl)phenyl]-(2,4,6-trimethoxyphenyl)methanone
CID 141015987

Frequently Asked Questions

What is the IUPAC name of [2-(3-bromo-2,5,6-trimethoxybenzoyl)phenyl]-(2,6-dichlorophenyl)methanone?
The IUPAC name of [2-(3-bromo-2,5,6-trimethoxybenzoyl)phenyl]-(2,6-dichlorophenyl)methanone (CID 141016409) is [2-(3-bromo-2,5,6-trimethoxybenzoyl)phenyl]-(2,6-dichlorophenyl)methanone.
What is the SMILES notation for [2-(3-bromo-2,5,6-trimethoxybenzoyl)phenyl]-(2,6-dichlorophenyl)methanone?
The canonical SMILES for [2-(3-bromo-2,5,6-trimethoxybenzoyl)phenyl]-(2,6-dichlorophenyl)methanone is COc1cc(Br)c(OC)c(C(=O)c2ccccc2C(=O)c2c(Cl)cccc2Cl)c1OC.
What is the InChIKey of [2-(3-bromo-2,5,6-trimethoxybenzoyl)phenyl]-(2,6-dichlorophenyl)methanone?
The InChIKey is KDTYSOMZXRYSLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17BrCl2O5/c1-29-17-11-14(24)22(30-2)19(23(17)31-3)21(28)13-8-5-4-7-12(13)20(27)18-15(25)9-6-10-16(18)26/h4-11H,1-3H3.
What are the key properties of [2-(3-bromo-2,5,6-trimethoxybenzoyl)phenyl]-(2,6-dichlorophenyl)methanone?
[2-(3-bromo-2,5,6-trimethoxybenzoyl)phenyl]-(2,6-dichlorophenyl)methanone has a molecular weight of 524.19 g/mol, XLogP of 6.24, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-bromo-2,5,6-trimethoxybenzoyl)phenyl]-(2,6-dichlorophenyl)methanone is sourced from PubChem (CID 141016409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).