2-chloro-1-(3-ethoxy-4-methoxyphenyl)-4,4-dimethylpentan-3-one

C16H23ClO3 — CID 82184943

IUPAC2-chloro-1-(3-ethoxy-4-methoxyphenyl)-4,4-dimethylpentan-3-one
SMILESCCOc1cc(CC(Cl)C(=O)C(C)(C)C)ccc1OC
InChIInChI=1S/C16H23ClO3/c1-6-20-14-10-11(7-8-13(14)19-5)9-12(17)15(18)16(2,3)4/h7-8,10,12H,6,9H2,1-5H3
InChIKeyRBVCPRZXRPLKTK-UHFFFAOYSA-N
MW298.81 g/mol
LogP3.86
Rot. Bonds6

About 2-chloro-1-(3-ethoxy-4-methoxyphenyl)-4,4-dimethylpentan-3-one

2-chloro-1-(3-ethoxy-4-methoxyphenyl)-4,4-dimethylpentan-3-one (PubChem CID 82184943) has the molecular formula C16H23ClO3 and a molecular weight of 298.81 g/mol. Its IUPAC name is 2-chloro-1-(3-ethoxy-4-methoxyphenyl)-4,4-dimethylpentan-3-one.

Molecular Properties

Compound Name2-chloro-1-(3-ethoxy-4-methoxyphenyl)-4,4-dimethylpentan-3-one
PubChem CID82184943
Molecular FormulaC16H23ClO3
Molecular Weight298.81 g/mol
Exact Mass298.13
IUPAC Name2-chloro-1-(3-ethoxy-4-methoxyphenyl)-4,4-dimethylpentan-3-one
SMILESCCOc1cc(CC(Cl)C(=O)C(C)(C)C)ccc1OC
InChIInChI=1S/C16H23ClO3/c1-6-20-14-10-11(7-8-13(14)19-5)9-12(17)15(18)16(2,3)4/h7-8,10,12H,6,9H2,1-5H3
InChIKeyRBVCPRZXRPLKTK-UHFFFAOYSA-N
XLogP3.86
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.81
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(2-chlorobutyl)-2-ethoxy-1-methoxybenzene
CID 82161430
2-[(3-ethoxy-4-methoxyphenyl)methyl]-3-methylbutanoic acid
CID 84752900
3-(3-ethoxy-4-methoxyphenyl)-2-(4-ethylphenyl)propanoic acid
CID 83951268
3-chloro-4-(3,4-dimethoxyphenyl)butan-2-one
CID 82185003
2-(3-ethoxy-4-methoxyphenyl)acetic acid
CID 7144569
2-chloro-3-(3,4-dimethoxyphenyl)propanoic acid
CID 83969809
methyl 3-chloro-4-(3,4-diethoxyphenyl)butanoate
CID 82352083
3-(3,4-dimethoxyphenyl)-2-(4-ethoxyphenyl)propanoic acid
CID 82140602
3-(4-ethoxy-3-methoxyphenyl)-2-(4-hydroxyphenyl)propanoic acid
CID 83951979
2-amino-3-(4-ethoxy-3-methoxyphenyl)propanoic acid
CID 54846805
ethyl 3-chloro-4-(3,4-dimethoxyphenyl)butanoate
CID 82352130
N-[1-(3,4-dimethoxyphenyl)propan-2-yl]-2,2-dimethylpropanamide
CID 139749507

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(3-ethoxy-4-methoxyphenyl)-4,4-dimethylpentan-3-one?
The IUPAC name of 2-chloro-1-(3-ethoxy-4-methoxyphenyl)-4,4-dimethylpentan-3-one (CID 82184943) is 2-chloro-1-(3-ethoxy-4-methoxyphenyl)-4,4-dimethylpentan-3-one.
What is the SMILES notation for 2-chloro-1-(3-ethoxy-4-methoxyphenyl)-4,4-dimethylpentan-3-one?
The canonical SMILES for 2-chloro-1-(3-ethoxy-4-methoxyphenyl)-4,4-dimethylpentan-3-one is CCOc1cc(CC(Cl)C(=O)C(C)(C)C)ccc1OC.
What is the InChIKey of 2-chloro-1-(3-ethoxy-4-methoxyphenyl)-4,4-dimethylpentan-3-one?
The InChIKey is RBVCPRZXRPLKTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClO3/c1-6-20-14-10-11(7-8-13(14)19-5)9-12(17)15(18)16(2,3)4/h7-8,10,12H,6,9H2,1-5H3.
What are the key properties of 2-chloro-1-(3-ethoxy-4-methoxyphenyl)-4,4-dimethylpentan-3-one?
2-chloro-1-(3-ethoxy-4-methoxyphenyl)-4,4-dimethylpentan-3-one has a molecular weight of 298.81 g/mol, XLogP of 3.86, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(3-ethoxy-4-methoxyphenyl)-4,4-dimethylpentan-3-one is sourced from PubChem (CID 82184943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).