methyl 3-cyclopentyl-2-[4-[2-(1-hydroxycyclohexyl)ethynyl]phenyl]propanoate

C23H30O3 — CID 67483965

IUPACmethyl 3-cyclopentyl-2-[4-[2-(1-hydroxycyclohexyl)ethynyl]phenyl]propanoate
SMILESCOC(=O)C(CC1CCCC1)c1ccc(C#CC2(O)CCCCC2)cc1
InChIInChI=1S/C23H30O3/c1-26-22(24)21(17-19-7-3-4-8-19)20-11-9-18(10-12-20)13-16-23(25)14-5-2-6-15-23/h9-12,19,21,25H,2-8,14-15,17H2,1H3
InChIKeyPKJWYBCNUZZYMG-UHFFFAOYSA-N
MW354.49 g/mol
LogP4.57
Rot. Bonds4

About methyl 3-cyclopentyl-2-[4-[2-(1-hydroxycyclohexyl)ethynyl]phenyl]propanoate

methyl 3-cyclopentyl-2-[4-[2-(1-hydroxycyclohexyl)ethynyl]phenyl]propanoate (PubChem CID 67483965) has the molecular formula C23H30O3 and a molecular weight of 354.49 g/mol. Its IUPAC name is methyl 3-cyclopentyl-2-[4-[2-(1-hydroxycyclohexyl)ethynyl]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-cyclopentyl-2-[4-[2-(1-hydroxycyclohexyl)ethynyl]phenyl]propanoate
PubChem CID67483965
Molecular FormulaC23H30O3
Molecular Weight354.49 g/mol
Exact Mass354.22
IUPAC Namemethyl 3-cyclopentyl-2-[4-[2-(1-hydroxycyclohexyl)ethynyl]phenyl]propanoate
SMILESCOC(=O)C(CC1CCCC1)c1ccc(C#CC2(O)CCCCC2)cc1
InChIInChI=1S/C23H30O3/c1-26-22(24)21(17-19-7-3-4-8-19)20-11-9-18(10-12-20)13-16-23(25)14-5-2-6-15-23/h9-12,19,21,25H,2-8,14-15,17H2,1H3
InChIKeyPKJWYBCNUZZYMG-UHFFFAOYSA-N
XLogP4.57
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.49
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-cyclopentyl-2-[4-(3-methoxyprop-1-ynyl)phenyl]propanoate
CID 67483766
methyl 3-cyclopentyl-2-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]propanoate
CID 67484803
methyl 3-cyclopentyl-2-[4-(2-pyridin-2-ylethynyl)phenyl]propanoate
CID 67483982
methyl 3-cycloheptyl-2-(3,4-dichlorophenyl)propanoate
CID 46221151
1-[2-(4-propan-2-ylphenyl)ethynyl]cyclohexan-1-ol
CID 45276566
methyl 2-[3-chloro-4-[5-(trifluoromethyl)tetrazol-5-yl]phenyl]-3-cyclohexylpropanoate
CID 67484055
ethyl 3-cyclopentyl-2-(4-ethylsulfanylphenyl)propanoate
CID 141028337
2-(4-bromophenyl)-3-cyclohexyl-N-(methylcarbamoyl)propanamide
CID 142018491
ethyl (2R)-3-cyclopentyl-2-phenylpropanoate
CID 129391453
methyl 3-cyclohexyl-2-[4-(quinolin-2-ylmethoxy)phenyl]propanoate;methyl 2-cyclopentyl-2-[4-(quinolin-2-ylmethoxy)phenyl]acetate
CID 161335113
dimethyl 2-(cyclohexylmethyl)propanedioate
CID 22460415
methyl 2-(2-amino-3-chlorophenyl)-3-cyclopentylpropanoate
CID 106987579

Frequently Asked Questions

What is the IUPAC name of methyl 3-cyclopentyl-2-[4-[2-(1-hydroxycyclohexyl)ethynyl]phenyl]propanoate?
The IUPAC name of methyl 3-cyclopentyl-2-[4-[2-(1-hydroxycyclohexyl)ethynyl]phenyl]propanoate (CID 67483965) is methyl 3-cyclopentyl-2-[4-[2-(1-hydroxycyclohexyl)ethynyl]phenyl]propanoate.
What is the SMILES notation for methyl 3-cyclopentyl-2-[4-[2-(1-hydroxycyclohexyl)ethynyl]phenyl]propanoate?
The canonical SMILES for methyl 3-cyclopentyl-2-[4-[2-(1-hydroxycyclohexyl)ethynyl]phenyl]propanoate is COC(=O)C(CC1CCCC1)c1ccc(C#CC2(O)CCCCC2)cc1.
What is the InChIKey of methyl 3-cyclopentyl-2-[4-[2-(1-hydroxycyclohexyl)ethynyl]phenyl]propanoate?
The InChIKey is PKJWYBCNUZZYMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30O3/c1-26-22(24)21(17-19-7-3-4-8-19)20-11-9-18(10-12-20)13-16-23(25)14-5-2-6-15-23/h9-12,19,21,25H,2-8,14-15,17H2,1H3.
What are the key properties of methyl 3-cyclopentyl-2-[4-[2-(1-hydroxycyclohexyl)ethynyl]phenyl]propanoate?
methyl 3-cyclopentyl-2-[4-[2-(1-hydroxycyclohexyl)ethynyl]phenyl]propanoate has a molecular weight of 354.49 g/mol, XLogP of 4.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-cyclopentyl-2-[4-[2-(1-hydroxycyclohexyl)ethynyl]phenyl]propanoate is sourced from PubChem (CID 67483965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).