2-bromo-3-hydroxy-3-methoxy-1-(3-methoxy-4-phenoxyphenyl)propan-1-one

C17H17BrO5 — CID 166512015

IUPAC2-bromo-3-hydroxy-3-methoxy-1-(3-methoxy-4-phenoxyphenyl)propan-1-one
SMILESCOc1cc(C(=O)C(Br)C(O)OC)ccc1Oc1ccccc1
InChIInChI=1S/C17H17BrO5/c1-21-14-10-11(16(19)15(18)17(20)22-2)8-9-13(14)23-12-6-4-3-5-7-12/h3-10,15,17,20H,1-2H3
InChIKeyNSDBWOKIMSNFIC-UHFFFAOYSA-N
MW381.22 g/mol
LogP3.40
Rot. Bonds7

About 2-bromo-3-hydroxy-3-methoxy-1-(3-methoxy-4-phenoxyphenyl)propan-1-one

2-bromo-3-hydroxy-3-methoxy-1-(3-methoxy-4-phenoxyphenyl)propan-1-one (PubChem CID 166512015) has the molecular formula C17H17BrO5 and a molecular weight of 381.22 g/mol. Its IUPAC name is 2-bromo-3-hydroxy-3-methoxy-1-(3-methoxy-4-phenoxyphenyl)propan-1-one.

Molecular Properties

Compound Name2-bromo-3-hydroxy-3-methoxy-1-(3-methoxy-4-phenoxyphenyl)propan-1-one
PubChem CID166512015
Molecular FormulaC17H17BrO5
Molecular Weight381.22 g/mol
Exact Mass380.03
IUPAC Name2-bromo-3-hydroxy-3-methoxy-1-(3-methoxy-4-phenoxyphenyl)propan-1-one
SMILESCOc1cc(C(=O)C(Br)C(O)OC)ccc1Oc1ccccc1
InChIInChI=1S/C17H17BrO5/c1-21-14-10-11(16(19)15(18)17(20)22-2)8-9-13(14)23-12-6-4-3-5-7-12/h3-10,15,17,20H,1-2H3
InChIKeyNSDBWOKIMSNFIC-UHFFFAOYSA-N
XLogP3.40
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.22
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-bromo-1-(3,4-dimethoxyphenyl)-2-methoxyethanone
CID 19388505
2,3-dibromo-1-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)propan-1-one
CID 3903581
4-(4-fluorophenoxy)-3-methoxybenzoic acid
CID 170440931
3,4-diphenoxybenzoic acid
CID 70590459
2-bromo-1-(3,4-dimethoxyphenyl)-2-fluoroethanone
CID 57154420
4-ethoxy-3-methoxy-N-(2-phenoxyphenyl)benzamide
CID 24583790
4-methoxy-3-phenoxy-N-phenylbenzamide
CID 18626251
1-(3,4-dimethoxyphenyl)-2-methylpropan-1-one
CID 26422
4-(2-aminophenoxy)-3-methoxybenzoic acid
CID 69280746
3-(3,4-dimethoxyphenyl)-2-methyl-3-oxopropanoic acid
CID 116918171
bis[4-(2-phenoxyphenoxy)phenyl]methanone
CID 19849453
2-bromo-1-(4-methoxy-3-methylphenyl)-3-methylbutan-1-one
CID 82254707

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-hydroxy-3-methoxy-1-(3-methoxy-4-phenoxyphenyl)propan-1-one?
The IUPAC name of 2-bromo-3-hydroxy-3-methoxy-1-(3-methoxy-4-phenoxyphenyl)propan-1-one (CID 166512015) is 2-bromo-3-hydroxy-3-methoxy-1-(3-methoxy-4-phenoxyphenyl)propan-1-one.
What is the SMILES notation for 2-bromo-3-hydroxy-3-methoxy-1-(3-methoxy-4-phenoxyphenyl)propan-1-one?
The canonical SMILES for 2-bromo-3-hydroxy-3-methoxy-1-(3-methoxy-4-phenoxyphenyl)propan-1-one is COc1cc(C(=O)C(Br)C(O)OC)ccc1Oc1ccccc1.
What is the InChIKey of 2-bromo-3-hydroxy-3-methoxy-1-(3-methoxy-4-phenoxyphenyl)propan-1-one?
The InChIKey is NSDBWOKIMSNFIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrO5/c1-21-14-10-11(16(19)15(18)17(20)22-2)8-9-13(14)23-12-6-4-3-5-7-12/h3-10,15,17,20H,1-2H3.
What are the key properties of 2-bromo-3-hydroxy-3-methoxy-1-(3-methoxy-4-phenoxyphenyl)propan-1-one?
2-bromo-3-hydroxy-3-methoxy-1-(3-methoxy-4-phenoxyphenyl)propan-1-one has a molecular weight of 381.22 g/mol, XLogP of 3.40, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-hydroxy-3-methoxy-1-(3-methoxy-4-phenoxyphenyl)propan-1-one is sourced from PubChem (CID 166512015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).