methyl 3-chloro-4-(3,4-diethoxyphenyl)butanoate

C15H21ClO4 — CID 82352083

IUPACmethyl 3-chloro-4-(3,4-diethoxyphenyl)butanoate
SMILESCCOc1ccc(CC(Cl)CC(=O)OC)cc1OCC
InChIInChI=1S/C15H21ClO4/c1-4-19-13-7-6-11(9-14(13)20-5-2)8-12(16)10-15(17)18-3/h6-7,9,12H,4-5,8,10H2,1-3H3
InChIKeyXJCCOWAOZBAGQL-UHFFFAOYSA-N
MW300.78 g/mol
LogP3.20
Rot. Bonds8

About methyl 3-chloro-4-(3,4-diethoxyphenyl)butanoate

methyl 3-chloro-4-(3,4-diethoxyphenyl)butanoate (PubChem CID 82352083) has the molecular formula C15H21ClO4 and a molecular weight of 300.78 g/mol. Its IUPAC name is methyl 3-chloro-4-(3,4-diethoxyphenyl)butanoate.

Molecular Properties

Compound Namemethyl 3-chloro-4-(3,4-diethoxyphenyl)butanoate
PubChem CID82352083
Molecular FormulaC15H21ClO4
Molecular Weight300.78 g/mol
Exact Mass300.11
IUPAC Namemethyl 3-chloro-4-(3,4-diethoxyphenyl)butanoate
SMILESCCOc1ccc(CC(Cl)CC(=O)OC)cc1OCC
InChIInChI=1S/C15H21ClO4/c1-4-19-13-7-6-11(9-14(13)20-5-2)8-12(16)10-15(17)18-3/h6-7,9,12H,4-5,8,10H2,1-3H3
InChIKeyXJCCOWAOZBAGQL-UHFFFAOYSA-N
XLogP3.20
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.78
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-chloro-4-(3,4-dimethoxyphenyl)butanoate
CID 82352130
4-(2-chlorobutyl)-2-ethoxy-1-methoxybenzene
CID 82161430
methyl 3-chloro-4-(4-chlorophenyl)butanoate
CID 82352044
methyl 3-[4-(2-aminopropyl)-2-ethoxyphenoxy]propanoate
CID 63947485
5-(3,4-diethoxyphenyl)-4-methylpentan-2-one
CID 83923565
4-(3,4-diethoxyphenyl)-3-(dimethylamino)butanoic acid
CID 82352468
diethyl 2-[(3,4-diethoxyphenyl)methyl]propanedioate
CID 71574869
2-chloro-1-(3-ethoxy-4-methoxyphenyl)-4,4-dimethylpentan-3-one
CID 82184943
2-chloro-N-[2-(3,4-diethoxyphenyl)ethyl]propanamide
CID 43244618
1-amino-1-[1-(3,4-diethoxyphenyl)propan-2-yl]urea
CID 118285034
methyl 3-(3-ethoxy-4-propan-2-yloxyphenyl)propanoate
CID 82186161
2-amino-3-(4-ethoxy-3-methoxyphenyl)propanoic acid
CID 54846805

Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-4-(3,4-diethoxyphenyl)butanoate?
The IUPAC name of methyl 3-chloro-4-(3,4-diethoxyphenyl)butanoate (CID 82352083) is methyl 3-chloro-4-(3,4-diethoxyphenyl)butanoate.
What is the SMILES notation for methyl 3-chloro-4-(3,4-diethoxyphenyl)butanoate?
The canonical SMILES for methyl 3-chloro-4-(3,4-diethoxyphenyl)butanoate is CCOc1ccc(CC(Cl)CC(=O)OC)cc1OCC.
What is the InChIKey of methyl 3-chloro-4-(3,4-diethoxyphenyl)butanoate?
The InChIKey is XJCCOWAOZBAGQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClO4/c1-4-19-13-7-6-11(9-14(13)20-5-2)8-12(16)10-15(17)18-3/h6-7,9,12H,4-5,8,10H2,1-3H3.
What are the key properties of methyl 3-chloro-4-(3,4-diethoxyphenyl)butanoate?
methyl 3-chloro-4-(3,4-diethoxyphenyl)butanoate has a molecular weight of 300.78 g/mol, XLogP of 3.20, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-4-(3,4-diethoxyphenyl)butanoate is sourced from PubChem (CID 82352083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).