[4-(bromomethyl)phenyl]-[2-(1-hydroxyethoxy)-4-methoxyphenyl]methanone

C17H17BrO4 — CID 130383088

IUPAC[4-(bromomethyl)phenyl]-[2-(1-hydroxyethoxy)-4-methoxyphenyl]methanone
SMILESCOc1ccc(C(=O)c2ccc(CBr)cc2)c(OC(C)O)c1
InChIInChI=1S/C17H17BrO4/c1-11(19)22-16-9-14(21-2)7-8-15(16)17(20)13-5-3-12(10-18)4-6-13/h3-9,11,19H,10H2,1-2H3
InChIKeyAWSMDANFYGJIEG-UHFFFAOYSA-N
MW365.22 g/mol
LogP3.54
Rot. Bonds6

About [4-(bromomethyl)phenyl]-[2-(1-hydroxyethoxy)-4-methoxyphenyl]methanone

[4-(bromomethyl)phenyl]-[2-(1-hydroxyethoxy)-4-methoxyphenyl]methanone (PubChem CID 130383088) has the molecular formula C17H17BrO4 and a molecular weight of 365.22 g/mol. Its IUPAC name is [4-(bromomethyl)phenyl]-[2-(1-hydroxyethoxy)-4-methoxyphenyl]methanone.

Molecular Properties

Compound Name[4-(bromomethyl)phenyl]-[2-(1-hydroxyethoxy)-4-methoxyphenyl]methanone
PubChem CID130383088
Molecular FormulaC17H17BrO4
Molecular Weight365.22 g/mol
Exact Mass364.03
IUPAC Name[4-(bromomethyl)phenyl]-[2-(1-hydroxyethoxy)-4-methoxyphenyl]methanone
SMILESCOc1ccc(C(=O)c2ccc(CBr)cc2)c(OC(C)O)c1
InChIInChI=1S/C17H17BrO4/c1-11(19)22-16-9-14(21-2)7-8-15(16)17(20)13-5-3-12(10-18)4-6-13/h3-9,11,19H,10H2,1-2H3
InChIKeyAWSMDANFYGJIEG-UHFFFAOYSA-N
XLogP3.54
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.22
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

[4-(2-ethoxy-4-methoxybenzoyl)phenyl]methylphosphonic acid
CID 174541944
(2,4-dimethoxyphenyl)-(4-methylsulfanylphenyl)methanone
CID 112694184
(2,4-dimethoxyphenyl)-[4-(dimethylamino)phenyl]methanone
CID 3243415
(4-bromo-2-methoxyphenyl)-[4-(2-methylpropyl)phenyl]methanone
CID 115368731
(2-bromo-4-methoxyphenyl)-(4-bromophenyl)methanone
CID 60786107
(4-bromo-3-methylphenyl)-(2,4-dimethoxyphenyl)methanone
CID 114971196
(4-methoxy-2-trimethylsilyloxyphenyl)-(4-methylphenyl)methanone
CID 91741601
(2-butoxy-4-methoxyphenyl)-phenylmethanone
CID 18335918
5-methoxy-2-[4-(methoxymethyl)benzoyl]benzoic acid
CID 69214250
[2-(2-acetyloxy-4-methoxybenzoyl)-5-methoxyphenyl] acetate
CID 121279078
(3-bromo-4-chlorophenyl)-(2,4-dimethoxyphenyl)methanone
CID 115565794
ethyl (2S)-3-[4-[3-[4-(2,4-dimethoxybenzoyl)phenoxy]propoxy]phenyl]-2-methoxypropanoate
CID 58823037

Frequently Asked Questions

What is the IUPAC name of [4-(bromomethyl)phenyl]-[2-(1-hydroxyethoxy)-4-methoxyphenyl]methanone?
The IUPAC name of [4-(bromomethyl)phenyl]-[2-(1-hydroxyethoxy)-4-methoxyphenyl]methanone (CID 130383088) is [4-(bromomethyl)phenyl]-[2-(1-hydroxyethoxy)-4-methoxyphenyl]methanone.
What is the SMILES notation for [4-(bromomethyl)phenyl]-[2-(1-hydroxyethoxy)-4-methoxyphenyl]methanone?
The canonical SMILES for [4-(bromomethyl)phenyl]-[2-(1-hydroxyethoxy)-4-methoxyphenyl]methanone is COc1ccc(C(=O)c2ccc(CBr)cc2)c(OC(C)O)c1.
What is the InChIKey of [4-(bromomethyl)phenyl]-[2-(1-hydroxyethoxy)-4-methoxyphenyl]methanone?
The InChIKey is AWSMDANFYGJIEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrO4/c1-11(19)22-16-9-14(21-2)7-8-15(16)17(20)13-5-3-12(10-18)4-6-13/h3-9,11,19H,10H2,1-2H3.
What are the key properties of [4-(bromomethyl)phenyl]-[2-(1-hydroxyethoxy)-4-methoxyphenyl]methanone?
[4-(bromomethyl)phenyl]-[2-(1-hydroxyethoxy)-4-methoxyphenyl]methanone has a molecular weight of 365.22 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(bromomethyl)phenyl]-[2-(1-hydroxyethoxy)-4-methoxyphenyl]methanone is sourced from PubChem (CID 130383088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).