methyl 3-cycloheptyl-2-(3,4-dichlorophenyl)propanoate

C17H22Cl2O2 — CID 46221151

IUPACmethyl 3-cycloheptyl-2-(3,4-dichlorophenyl)propanoate
SMILESCOC(=O)C(CC1CCCCCC1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H22Cl2O2/c1-21-17(20)14(10-12-6-4-2-3-5-7-12)13-8-9-15(18)16(19)11-13/h8-9,11-12,14H,2-7,10H2,1H3
InChIKeyHCHWHMPOAUFDOU-UHFFFAOYSA-N
MW329.27 g/mol
LogP5.61
Rot. Bonds4

About methyl 3-cycloheptyl-2-(3,4-dichlorophenyl)propanoate

methyl 3-cycloheptyl-2-(3,4-dichlorophenyl)propanoate (PubChem CID 46221151) has the molecular formula C17H22Cl2O2 and a molecular weight of 329.27 g/mol. Its IUPAC name is methyl 3-cycloheptyl-2-(3,4-dichlorophenyl)propanoate.

Molecular Properties

Compound Namemethyl 3-cycloheptyl-2-(3,4-dichlorophenyl)propanoate
PubChem CID46221151
Molecular FormulaC17H22Cl2O2
Molecular Weight329.27 g/mol
Exact Mass328.10
IUPAC Namemethyl 3-cycloheptyl-2-(3,4-dichlorophenyl)propanoate
SMILESCOC(=O)C(CC1CCCCCC1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H22Cl2O2/c1-21-17(20)14(10-12-6-4-2-3-5-7-12)13-8-9-15(18)16(19)11-13/h8-9,11-12,14H,2-7,10H2,1H3
InChIKeyHCHWHMPOAUFDOU-UHFFFAOYSA-N
XLogP5.61
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.27
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 2-[[3-cyclopentyl-2-(3,4-dichlorophenyl)propanoyl]carbamoylamino]propanoate
CID 151469580
methyl 2-[3-chloro-4-[5-(trifluoromethyl)tetrazol-5-yl]phenyl]-3-cyclohexylpropanoate
CID 67484055
3-cyclopentyl-2-(3,4-dichlorophenyl)-N-(methylcarbamothioyl)propanamide
CID 46223569
methyl 2-(3,4-dichlorophenyl)-4-oxobutanoate
CID 59856539
N-carbamoyl-3-cyclopropyl-2-(3,4-dichlorophenyl)propanamide
CID 18626628
2-cyclohexyl-1-(3,4-dichlorophenyl)ethanol
CID 63426977
methyl 2-(3-chloro-4-methylsulfonylphenyl)-3-[(1R)-3,3-difluorocyclopentyl]propanoate
CID 67189628
3-cyclohexyl-2-(3,4-dichlorophenyl)-N-(1,3-thiazol-2-yl)propanamide
CID 142018521
methyl 2-(2-amino-3-chlorophenyl)-3-cyclopentylpropanoate
CID 106987579
3-cyclopentyl-2-(3,4-dichlorophenyl)-N-(1,2,4-triazin-3-yl)propanamide;methane
CID 161265975
methyl 3-cyclopentyl-2-[4-(3-methoxyprop-1-ynyl)phenyl]propanoate
CID 67483766
methyl 3-cyclopentyl-2-[4-[2-(1-hydroxycyclohexyl)ethynyl]phenyl]propanoate
CID 67483965

Frequently Asked Questions

What is the IUPAC name of methyl 3-cycloheptyl-2-(3,4-dichlorophenyl)propanoate?
The IUPAC name of methyl 3-cycloheptyl-2-(3,4-dichlorophenyl)propanoate (CID 46221151) is methyl 3-cycloheptyl-2-(3,4-dichlorophenyl)propanoate.
What is the SMILES notation for methyl 3-cycloheptyl-2-(3,4-dichlorophenyl)propanoate?
The canonical SMILES for methyl 3-cycloheptyl-2-(3,4-dichlorophenyl)propanoate is COC(=O)C(CC1CCCCCC1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of methyl 3-cycloheptyl-2-(3,4-dichlorophenyl)propanoate?
The InChIKey is HCHWHMPOAUFDOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22Cl2O2/c1-21-17(20)14(10-12-6-4-2-3-5-7-12)13-8-9-15(18)16(19)11-13/h8-9,11-12,14H,2-7,10H2,1H3.
What are the key properties of methyl 3-cycloheptyl-2-(3,4-dichlorophenyl)propanoate?
methyl 3-cycloheptyl-2-(3,4-dichlorophenyl)propanoate has a molecular weight of 329.27 g/mol, XLogP of 5.61, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-cycloheptyl-2-(3,4-dichlorophenyl)propanoate is sourced from PubChem (CID 46221151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).