benzoyl bromide;phenyl-(2,3,4-trimethoxy-6-methylphenyl)methanone;1,2,3-trimethoxy-5-methylbenzene

C34H37BrO8 — CID 158614208

IUPACbenzoyl bromide;phenyl-(2,3,4-trimethoxy-6-methylphenyl)methanone;1,2,3-trimethoxy-5-methylbenzene
SMILESCOc1cc(C)c(C(=O)c2ccccc2)c(OC)c1OC.COc1cc(C)cc(OC)c1OC.O=C(Br)c1ccccc1
InChIInChI=1S/C17H18O4.C10H14O3.C7H5BrO/c1-11-10-13(19-2)16(20-3)17(21-4)14(11)15(18)12-8-6-5-7-9-12;1-7-5-8(11-2)10(13-4)9(6-7)12-3;8-7(9)6-4-2-1-3-5-6/h5-10H,1-4H3;5-6H,1-4H3;1-5H
InChIKeyHXESKEAZAHWTLQ-UHFFFAOYSA-N
MW653.57 g/mol
LogP7.49
Rot. Bonds9

About benzoyl bromide;phenyl-(2,3,4-trimethoxy-6-methylphenyl)methanone;1,2,3-trimethoxy-5-methylbenzene

benzoyl bromide;phenyl-(2,3,4-trimethoxy-6-methylphenyl)methanone;1,2,3-trimethoxy-5-methylbenzene (PubChem CID 158614208) has the molecular formula C34H37BrO8 and a molecular weight of 653.57 g/mol. Its IUPAC name is benzoyl bromide;phenyl-(2,3,4-trimethoxy-6-methylphenyl)methanone;1,2,3-trimethoxy-5-methylbenzene.

Molecular Properties

Compound Namebenzoyl bromide;phenyl-(2,3,4-trimethoxy-6-methylphenyl)methanone;1,2,3-trimethoxy-5-methylbenzene
PubChem CID158614208
Molecular FormulaC34H37BrO8
Molecular Weight653.57 g/mol
Exact Mass652.17
IUPAC Namebenzoyl bromide;phenyl-(2,3,4-trimethoxy-6-methylphenyl)methanone;1,2,3-trimethoxy-5-methylbenzene
SMILESCOc1cc(C)c(C(=O)c2ccccc2)c(OC)c1OC.COc1cc(C)cc(OC)c1OC.O=C(Br)c1ccccc1
InChIInChI=1S/C17H18O4.C10H14O3.C7H5BrO/c1-11-10-13(19-2)16(20-3)17(21-4)14(11)15(18)12-8-6-5-7-9-12;1-7-5-8(11-2)10(13-4)9(6-7)12-3;8-7(9)6-4-2-1-3-5-6/h5-10H,1-4H3;5-6H,1-4H3;1-5H
InChIKeyHXESKEAZAHWTLQ-UHFFFAOYSA-N
XLogP7.49
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.57
LogP ≤ 57.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}

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Related Compounds

(3-bromo-2-methoxy-6-methylphenyl)-(2,3,4-trimethoxy-6-methylphenyl)methanone
CID 18185404
[3-methyl-2-(2,3,4-trimethoxy-6-methylbenzoyl)phenyl] acetate
CID 22671378
(3,4-dimethoxy-6-methyl-2-phenylmethoxyphenyl)-(2,6-dimethylphenyl)methanone
CID 22719952
(3-methoxy-2,6-dimethylphenyl)-(2,3,4-trimethoxy-6-methylphenyl)methanone
CID 22671386
ethane;phenyl-(2,4,6-trimethylphenyl)methanone
CID 90795600
methyl 2,3,4-trimethoxy-6-methylbenzoate
CID 59466592
(4-benzoylphenyl) 3,4,5-trimethoxybenzoate
CID 2678942
(2-chloro-6-methoxyphenyl)-(3,4-dimethoxy-6-methyl-2-phenylmethoxyphenyl)methanone
CID 15430946
[(3-bromo-2,6-dimethoxyphenyl)-(2,4,6-trimethylbenzoyl)phosphoryl]-phenylmethanone
CID 70013466
(3,4-dimethoxy-5-methylphenyl) benzoate
CID 71511932
[2-(difluoromethoxy)naphthalen-1-yl]-(2,3,4-trimethoxy-6-methylphenyl)methanone
CID 19598102
(3-aminophenyl)-(2-methoxy-4,6-dimethylphenyl)methanone
CID 106681672

Frequently Asked Questions

What is the IUPAC name of benzoyl bromide;phenyl-(2,3,4-trimethoxy-6-methylphenyl)methanone;1,2,3-trimethoxy-5-methylbenzene?
The IUPAC name of benzoyl bromide;phenyl-(2,3,4-trimethoxy-6-methylphenyl)methanone;1,2,3-trimethoxy-5-methylbenzene (CID 158614208) is benzoyl bromide;phenyl-(2,3,4-trimethoxy-6-methylphenyl)methanone;1,2,3-trimethoxy-5-methylbenzene.
What is the SMILES notation for benzoyl bromide;phenyl-(2,3,4-trimethoxy-6-methylphenyl)methanone;1,2,3-trimethoxy-5-methylbenzene?
The canonical SMILES for benzoyl bromide;phenyl-(2,3,4-trimethoxy-6-methylphenyl)methanone;1,2,3-trimethoxy-5-methylbenzene is COc1cc(C)c(C(=O)c2ccccc2)c(OC)c1OC.COc1cc(C)cc(OC)c1OC.O=C(Br)c1ccccc1.
What is the InChIKey of benzoyl bromide;phenyl-(2,3,4-trimethoxy-6-methylphenyl)methanone;1,2,3-trimethoxy-5-methylbenzene?
The InChIKey is HXESKEAZAHWTLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O4.C10H14O3.C7H5BrO/c1-11-10-13(19-2)16(20-3)17(21-4)14(11)15(18)12-8-6-5-7-9-12;1-7-5-8(11-2)10(13-4)9(6-7)12-3;8-7(9)6-4-2-1-3-5-6/h5-10H,1-4H3;5-6H,1-4H3;1-5H.
What are the key properties of benzoyl bromide;phenyl-(2,3,4-trimethoxy-6-methylphenyl)methanone;1,2,3-trimethoxy-5-methylbenzene?
benzoyl bromide;phenyl-(2,3,4-trimethoxy-6-methylphenyl)methanone;1,2,3-trimethoxy-5-methylbenzene has a molecular weight of 653.57 g/mol, XLogP of 7.49, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzoyl bromide;phenyl-(2,3,4-trimethoxy-6-methylphenyl)methanone;1,2,3-trimethoxy-5-methylbenzene is sourced from PubChem (CID 158614208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).