ethyl 2-[2-(1-methyl-4H-quinolin-3-yl)cyclohexylidene]acetate

C20H25NO2 — CID 54208010

IUPACethyl 2-[2-(1-methyl-4H-quinolin-3-yl)cyclohexylidene]acetate
SMILESCCOC(=O)C=C1CCCCC1C1=CN(C)c2ccccc2C1
InChIInChI=1S/C20H25NO2/c1-3-23-20(22)13-15-8-4-6-10-18(15)17-12-16-9-5-7-11-19(16)21(2)14-17/h5,7,9,11,13-14,18H,3-4,6,8,10,12H2,1-2H3
InChIKeyPTXNELISWAQBCF-UHFFFAOYSA-N
MW311.43 g/mol
LogP4.24
Rot. Bonds3

About ethyl 2-[2-(1-methyl-4H-quinolin-3-yl)cyclohexylidene]acetate

ethyl 2-[2-(1-methyl-4H-quinolin-3-yl)cyclohexylidene]acetate (PubChem CID 54208010) has the molecular formula C20H25NO2 and a molecular weight of 311.43 g/mol. Its IUPAC name is ethyl 2-[2-(1-methyl-4H-quinolin-3-yl)cyclohexylidene]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(1-methyl-4H-quinolin-3-yl)cyclohexylidene]acetate
PubChem CID54208010
Molecular FormulaC20H25NO2
Molecular Weight311.43 g/mol
Exact Mass311.19
IUPAC Nameethyl 2-[2-(1-methyl-4H-quinolin-3-yl)cyclohexylidene]acetate
SMILESCCOC(=O)C=C1CCCCC1C1=CN(C)c2ccccc2C1
InChIInChI=1S/C20H25NO2/c1-3-23-20(22)13-15-8-4-6-10-18(15)17-12-16-9-5-7-11-19(16)21(2)14-17/h5,7,9,11,13-14,18H,3-4,6,8,10,12H2,1-2H3
InChIKeyPTXNELISWAQBCF-UHFFFAOYSA-N
XLogP4.24
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(1-methyl-4H-quinolin-3-yl)cyclohexylidene]acetate?
The IUPAC name of ethyl 2-[2-(1-methyl-4H-quinolin-3-yl)cyclohexylidene]acetate (CID 54208010) is ethyl 2-[2-(1-methyl-4H-quinolin-3-yl)cyclohexylidene]acetate.
What is the SMILES notation for ethyl 2-[2-(1-methyl-4H-quinolin-3-yl)cyclohexylidene]acetate?
The canonical SMILES for ethyl 2-[2-(1-methyl-4H-quinolin-3-yl)cyclohexylidene]acetate is CCOC(=O)C=C1CCCCC1C1=CN(C)c2ccccc2C1.
What is the InChIKey of ethyl 2-[2-(1-methyl-4H-quinolin-3-yl)cyclohexylidene]acetate?
The InChIKey is PTXNELISWAQBCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO2/c1-3-23-20(22)13-15-8-4-6-10-18(15)17-12-16-9-5-7-11-19(16)21(2)14-17/h5,7,9,11,13-14,18H,3-4,6,8,10,12H2,1-2H3.
What are the key properties of ethyl 2-[2-(1-methyl-4H-quinolin-3-yl)cyclohexylidene]acetate?
ethyl 2-[2-(1-methyl-4H-quinolin-3-yl)cyclohexylidene]acetate has a molecular weight of 311.43 g/mol, XLogP of 4.24, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(1-methyl-4H-quinolin-3-yl)cyclohexylidene]acetate is sourced from PubChem (CID 54208010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).