3-[1-(4-chlorophenyl)ethyl]-1H-quinazoline-2,4-dione

C16H13ClN2O2 — CID 68743777

IUPAC3-[1-(4-chlorophenyl)ethyl]-1H-quinazoline-2,4-dione
SMILESCC(c1ccc(Cl)cc1)n1c(=O)[nH]c2ccccc2c1=O
InChIInChI=1S/C16H13ClN2O2/c1-10(11-6-8-12(17)9-7-11)19-15(20)13-4-2-3-5-14(13)18-16(19)21/h2-10H,1H3,(H,18,21)
InChIKeyTYZPEIDQFWDPMR-UHFFFAOYSA-N
MW300.75 g/mol
LogP2.95
Rot. Bonds2

About 3-[1-(4-chlorophenyl)ethyl]-1H-quinazoline-2,4-dione

3-[1-(4-chlorophenyl)ethyl]-1H-quinazoline-2,4-dione (PubChem CID 68743777) has the molecular formula C16H13ClN2O2 and a molecular weight of 300.75 g/mol. Its IUPAC name is 3-[1-(4-chlorophenyl)ethyl]-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name3-[1-(4-chlorophenyl)ethyl]-1H-quinazoline-2,4-dione
PubChem CID68743777
Molecular FormulaC16H13ClN2O2
Molecular Weight300.75 g/mol
Exact Mass300.07
IUPAC Name3-[1-(4-chlorophenyl)ethyl]-1H-quinazoline-2,4-dione
SMILESCC(c1ccc(Cl)cc1)n1c(=O)[nH]c2ccccc2c1=O
InChIInChI=1S/C16H13ClN2O2/c1-10(11-6-8-12(17)9-7-11)19-15(20)13-4-2-3-5-14(13)18-16(19)21/h2-10H,1H3,(H,18,21)
InChIKeyTYZPEIDQFWDPMR-UHFFFAOYSA-N
XLogP2.95
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.75
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-chlorophenyl)ethyl]-1H-quinazoline-2,4-dione?
The IUPAC name of 3-[1-(4-chlorophenyl)ethyl]-1H-quinazoline-2,4-dione (CID 68743777) is 3-[1-(4-chlorophenyl)ethyl]-1H-quinazoline-2,4-dione.
What is the SMILES notation for 3-[1-(4-chlorophenyl)ethyl]-1H-quinazoline-2,4-dione?
The canonical SMILES for 3-[1-(4-chlorophenyl)ethyl]-1H-quinazoline-2,4-dione is CC(c1ccc(Cl)cc1)n1c(=O)[nH]c2ccccc2c1=O.
What is the InChIKey of 3-[1-(4-chlorophenyl)ethyl]-1H-quinazoline-2,4-dione?
The InChIKey is TYZPEIDQFWDPMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2O2/c1-10(11-6-8-12(17)9-7-11)19-15(20)13-4-2-3-5-14(13)18-16(19)21/h2-10H,1H3,(H,18,21).
What are the key properties of 3-[1-(4-chlorophenyl)ethyl]-1H-quinazoline-2,4-dione?
3-[1-(4-chlorophenyl)ethyl]-1H-quinazoline-2,4-dione has a molecular weight of 300.75 g/mol, XLogP of 2.95, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-chlorophenyl)ethyl]-1H-quinazoline-2,4-dione is sourced from PubChem (CID 68743777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).