[2-(4-cyclohexylphenyl)-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate

C25H26N2O4 — CID 135401268

IUPAC[2-(4-cyclohexylphenyl)-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
SMILESO=C(CCc1nc2ccccc2c(=O)[nH]1)OCC(=O)c1ccc(C2CCCCC2)cc1
InChIInChI=1S/C25H26N2O4/c28-22(19-12-10-18(11-13-19)17-6-2-1-3-7-17)16-31-24(29)15-14-23-26-21-9-5-4-8-20(21)25(30)27-23/h4-5,8-13,17H,1-3,6-7,14-16H2,(H,26,27,30)
InChIKeyKMSYWHBELSCWDN-UHFFFAOYSA-N
MW418.49 g/mol
LogP4.33
Rot. Bonds7

About [2-(4-cyclohexylphenyl)-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate

[2-(4-cyclohexylphenyl)-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate (PubChem CID 135401268) has the molecular formula C25H26N2O4 and a molecular weight of 418.49 g/mol. Its IUPAC name is [2-(4-cyclohexylphenyl)-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate.

Molecular Properties

Compound Name[2-(4-cyclohexylphenyl)-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
PubChem CID135401268
Molecular FormulaC25H26N2O4
Molecular Weight418.49 g/mol
Exact Mass418.19
IUPAC Name[2-(4-cyclohexylphenyl)-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
SMILESO=C(CCc1nc2ccccc2c(=O)[nH]1)OCC(=O)c1ccc(C2CCCCC2)cc1
InChIInChI=1S/C25H26N2O4/c28-22(19-12-10-18(11-13-19)17-6-2-1-3-7-17)16-31-24(29)15-14-23-26-21-9-5-4-8-20(21)25(30)27-23/h4-5,8-13,17H,1-3,6-7,14-16H2,(H,26,27,30)
InChIKeyKMSYWHBELSCWDN-UHFFFAOYSA-N
XLogP4.33
TPSA89.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(4-cyclohexylphenyl)-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate?
The IUPAC name of [2-(4-cyclohexylphenyl)-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate (CID 135401268) is [2-(4-cyclohexylphenyl)-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate.
What is the SMILES notation for [2-(4-cyclohexylphenyl)-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate?
The canonical SMILES for [2-(4-cyclohexylphenyl)-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate is O=C(CCc1nc2ccccc2c(=O)[nH]1)OCC(=O)c1ccc(C2CCCCC2)cc1.
What is the InChIKey of [2-(4-cyclohexylphenyl)-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate?
The InChIKey is KMSYWHBELSCWDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O4/c28-22(19-12-10-18(11-13-19)17-6-2-1-3-7-17)16-31-24(29)15-14-23-26-21-9-5-4-8-20(21)25(30)27-23/h4-5,8-13,17H,1-3,6-7,14-16H2,(H,26,27,30).
What are the key properties of [2-(4-cyclohexylphenyl)-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate?
[2-(4-cyclohexylphenyl)-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate has a molecular weight of 418.49 g/mol, XLogP of 4.33, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-cyclohexylphenyl)-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate is sourced from PubChem (CID 135401268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).