[2-[2,4-di(propan-2-yl)phenyl]-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate

C25H28N2O4 — CID 135831605

IUPAC[2-[2,4-di(propan-2-yl)phenyl]-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
SMILESCC(C)c1ccc(C(=O)COC(=O)CCc2nc3ccccc3c(=O)[nH]2)c(C(C)C)c1
InChIInChI=1S/C25H28N2O4/c1-15(2)17-9-10-18(20(13-17)16(3)4)22(28)14-31-24(29)12-11-23-26-21-8-6-5-7-19(21)25(30)27-23/h5-10,13,15-16H,11-12,14H2,1-4H3,(H,26,27,30)
InChIKeyUGXTTZXZJQRNNP-UHFFFAOYSA-N
MW420.51 g/mol
LogP4.53
Rot. Bonds8

About [2-[2,4-di(propan-2-yl)phenyl]-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate

[2-[2,4-di(propan-2-yl)phenyl]-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate (PubChem CID 135831605) has the molecular formula C25H28N2O4 and a molecular weight of 420.51 g/mol. Its IUPAC name is [2-[2,4-di(propan-2-yl)phenyl]-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate.

Molecular Properties

Compound Name[2-[2,4-di(propan-2-yl)phenyl]-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
PubChem CID135831605
Molecular FormulaC25H28N2O4
Molecular Weight420.51 g/mol
Exact Mass420.20
IUPAC Name[2-[2,4-di(propan-2-yl)phenyl]-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
SMILESCC(C)c1ccc(C(=O)COC(=O)CCc2nc3ccccc3c(=O)[nH]2)c(C(C)C)c1
InChIInChI=1S/C25H28N2O4/c1-15(2)17-9-10-18(20(13-17)16(3)4)22(28)14-31-24(29)12-11-23-26-21-8-6-5-7-19(21)25(30)27-23/h5-10,13,15-16H,11-12,14H2,1-4H3,(H,26,27,30)
InChIKeyUGXTTZXZJQRNNP-UHFFFAOYSA-N
XLogP4.53
TPSA89.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135831597
[2-[4-[(2R)-butan-2-yl]phenyl]-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135831596
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135831890
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135797631
[2-(4-chlorophenyl)-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135445852
[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135817011
[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 4-(4-oxo-3H-quinazolin-2-yl)butanoate
CID 135782923
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135452342
[2-(N-methylanilino)-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135478532
[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135560856
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135831902
[2-[[(1R)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135700118

Frequently Asked Questions

What is the IUPAC name of [2-[2,4-di(propan-2-yl)phenyl]-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate?
The IUPAC name of [2-[2,4-di(propan-2-yl)phenyl]-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate (CID 135831605) is [2-[2,4-di(propan-2-yl)phenyl]-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate.
What is the SMILES notation for [2-[2,4-di(propan-2-yl)phenyl]-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate?
The canonical SMILES for [2-[2,4-di(propan-2-yl)phenyl]-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate is CC(C)c1ccc(C(=O)COC(=O)CCc2nc3ccccc3c(=O)[nH]2)c(C(C)C)c1.
What is the InChIKey of [2-[2,4-di(propan-2-yl)phenyl]-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate?
The InChIKey is UGXTTZXZJQRNNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O4/c1-15(2)17-9-10-18(20(13-17)16(3)4)22(28)14-31-24(29)12-11-23-26-21-8-6-5-7-19(21)25(30)27-23/h5-10,13,15-16H,11-12,14H2,1-4H3,(H,26,27,30).
What are the key properties of [2-[2,4-di(propan-2-yl)phenyl]-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate?
[2-[2,4-di(propan-2-yl)phenyl]-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate has a molecular weight of 420.51 g/mol, XLogP of 4.53, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2,4-di(propan-2-yl)phenyl]-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate is sourced from PubChem (CID 135831605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).