(3-bromo-6-methoxy-2-methylphenyl)-[2-(hydroxymethyl)-3,4-dimethoxy-6-methylphenyl]methanone

C19H21BrO5 — CID 90867708

IUPAC(3-bromo-6-methoxy-2-methylphenyl)-[2-(hydroxymethyl)-3,4-dimethoxy-6-methylphenyl]methanone
SMILESCOc1cc(C)c(C(=O)c2c(OC)ccc(Br)c2C)c(CO)c1OC
InChIInChI=1S/C19H21BrO5/c1-10-8-15(24-4)19(25-5)12(9-21)16(10)18(22)17-11(2)13(20)6-7-14(17)23-3/h6-8,21H,9H2,1-5H3
InChIKeyCHMSYHFNJOVCPJ-UHFFFAOYSA-N
MW409.28 g/mol
LogP3.82
Rot. Bonds6

About (3-bromo-6-methoxy-2-methylphenyl)-[2-(hydroxymethyl)-3,4-dimethoxy-6-methylphenyl]methanone

(3-bromo-6-methoxy-2-methylphenyl)-[2-(hydroxymethyl)-3,4-dimethoxy-6-methylphenyl]methanone (PubChem CID 90867708) has the molecular formula C19H21BrO5 and a molecular weight of 409.28 g/mol. Its IUPAC name is (3-bromo-6-methoxy-2-methylphenyl)-[2-(hydroxymethyl)-3,4-dimethoxy-6-methylphenyl]methanone.

Molecular Properties

Compound Name(3-bromo-6-methoxy-2-methylphenyl)-[2-(hydroxymethyl)-3,4-dimethoxy-6-methylphenyl]methanone
PubChem CID90867708
Molecular FormulaC19H21BrO5
Molecular Weight409.28 g/mol
Exact Mass408.06
IUPAC Name(3-bromo-6-methoxy-2-methylphenyl)-[2-(hydroxymethyl)-3,4-dimethoxy-6-methylphenyl]methanone
SMILESCOc1cc(C)c(C(=O)c2c(OC)ccc(Br)c2C)c(CO)c1OC
InChIInChI=1S/C19H21BrO5/c1-10-8-15(24-4)19(25-5)12(9-21)16(10)18(22)17-11(2)13(20)6-7-14(17)23-3/h6-8,21H,9H2,1-5H3
InChIKeyCHMSYHFNJOVCPJ-UHFFFAOYSA-N
XLogP3.82
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.28
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3-bromo-6-methoxy-2-methylphenyl)-[2-(hydroxymethyl)-3,4-dimethoxy-6-methylphenyl]methanone with MolForge

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Related Compounds

(3-bromo-2-methoxy-6-methylphenyl)-(2,3,4-trimethoxy-6-methylphenyl)methanone
CID 18185404
[2-(3-bromo-6-methoxy-2-methylbenzoyl)-5-methoxy-3-methyl-6-propoxyphenyl] acetate
CID 59918069
(3-methoxy-2,6-dimethylphenyl)-(2,3,4-trimethoxy-6-methylphenyl)methanone
CID 22671386
2-bromo-1-(3-bromo-2,6-dimethoxyphenyl)ethanone
CID 102137910
(2,3-dibromo-6-methoxyphenyl)methanol
CID 171002454
(3-bromo-6-methoxy-2-methylphenyl)-(2,3,4-trimethoxy-6-methylphenyl)methanone;(2S,6R)-4-[3-(4-tert-butylphenyl)-2-methylpropyl]-2,6-dimethylmorpholine
CID 121318728
(3-bromo-6-methoxy-2,4-dimethylphenyl)methanol
CID 84802792
(2-bromo-3-ethyl-5,6-dimethoxyphenyl)methanol
CID 84714156
2-[3-bromo-2-(hydroxymethyl)-6-methoxyphenoxy]acetic acid
CID 97179050
2-amino-1-(4-bromo-2-methoxy-3,6-dimethylphenyl)ethanone
CID 82625822
(3-methoxy-2,5,6-trimethylphenyl)methanol
CID 130125367
(5-bromo-4-chloro-2-methoxy-3-pyridinyl)-(2,3,4-trimethoxy-6-methylphenyl)methanone
CID 11262685

Frequently Asked Questions

What is the IUPAC name of (3-bromo-6-methoxy-2-methylphenyl)-[2-(hydroxymethyl)-3,4-dimethoxy-6-methylphenyl]methanone?
The IUPAC name of (3-bromo-6-methoxy-2-methylphenyl)-[2-(hydroxymethyl)-3,4-dimethoxy-6-methylphenyl]methanone (CID 90867708) is (3-bromo-6-methoxy-2-methylphenyl)-[2-(hydroxymethyl)-3,4-dimethoxy-6-methylphenyl]methanone.
What is the SMILES notation for (3-bromo-6-methoxy-2-methylphenyl)-[2-(hydroxymethyl)-3,4-dimethoxy-6-methylphenyl]methanone?
The canonical SMILES for (3-bromo-6-methoxy-2-methylphenyl)-[2-(hydroxymethyl)-3,4-dimethoxy-6-methylphenyl]methanone is COc1cc(C)c(C(=O)c2c(OC)ccc(Br)c2C)c(CO)c1OC.
What is the InChIKey of (3-bromo-6-methoxy-2-methylphenyl)-[2-(hydroxymethyl)-3,4-dimethoxy-6-methylphenyl]methanone?
The InChIKey is CHMSYHFNJOVCPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrO5/c1-10-8-15(24-4)19(25-5)12(9-21)16(10)18(22)17-11(2)13(20)6-7-14(17)23-3/h6-8,21H,9H2,1-5H3.
What are the key properties of (3-bromo-6-methoxy-2-methylphenyl)-[2-(hydroxymethyl)-3,4-dimethoxy-6-methylphenyl]methanone?
(3-bromo-6-methoxy-2-methylphenyl)-[2-(hydroxymethyl)-3,4-dimethoxy-6-methylphenyl]methanone has a molecular weight of 409.28 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-6-methoxy-2-methylphenyl)-[2-(hydroxymethyl)-3,4-dimethoxy-6-methylphenyl]methanone is sourced from PubChem (CID 90867708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).