6-(4-chloro-3-ethoxyphenyl)-2-methyl-7-propan-2-yl-3H-quinazolin-4-one

C20H21ClN2O2 — CID 135492547

IUPAC6-(4-chloro-3-ethoxyphenyl)-2-methyl-7-propan-2-yl-3H-quinazolin-4-one
SMILESCCOc1cc(-c2cc3c(=O)[nH]c(C)nc3cc2C(C)C)ccc1Cl
InChIInChI=1S/C20H21ClN2O2/c1-5-25-19-8-13(6-7-17(19)21)15-9-16-18(10-14(15)11(2)3)22-12(4)23-20(16)24/h6-11H,5H2,1-4H3,(H,22,23,24)
InChIKeyYTZUAMKAMKGUOC-UHFFFAOYSA-N
MW356.85 g/mol
LogP5.07
Rot. Bonds4

About 6-(4-chloro-3-ethoxyphenyl)-2-methyl-7-propan-2-yl-3H-quinazolin-4-one

6-(4-chloro-3-ethoxyphenyl)-2-methyl-7-propan-2-yl-3H-quinazolin-4-one (PubChem CID 135492547) has the molecular formula C20H21ClN2O2 and a molecular weight of 356.85 g/mol. Its IUPAC name is 6-(4-chloro-3-ethoxyphenyl)-2-methyl-7-propan-2-yl-3H-quinazolin-4-one.

Molecular Properties

Compound Name6-(4-chloro-3-ethoxyphenyl)-2-methyl-7-propan-2-yl-3H-quinazolin-4-one
PubChem CID135492547
Molecular FormulaC20H21ClN2O2
Molecular Weight356.85 g/mol
Exact Mass356.13
IUPAC Name6-(4-chloro-3-ethoxyphenyl)-2-methyl-7-propan-2-yl-3H-quinazolin-4-one
SMILESCCOc1cc(-c2cc3c(=O)[nH]c(C)nc3cc2C(C)C)ccc1Cl
InChIInChI=1S/C20H21ClN2O2/c1-5-25-19-8-13(6-7-17(19)21)15-9-16-18(10-14(15)11(2)3)22-12(4)23-20(16)24/h6-11H,5H2,1-4H3,(H,22,23,24)
InChIKeyYTZUAMKAMKGUOC-UHFFFAOYSA-N
XLogP5.07
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.85
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(4-chloro-3-ethoxyphenyl)-2-methyl-7-propan-2-yl-3H-quinazolin-4-one?
The IUPAC name of 6-(4-chloro-3-ethoxyphenyl)-2-methyl-7-propan-2-yl-3H-quinazolin-4-one (CID 135492547) is 6-(4-chloro-3-ethoxyphenyl)-2-methyl-7-propan-2-yl-3H-quinazolin-4-one.
What is the SMILES notation for 6-(4-chloro-3-ethoxyphenyl)-2-methyl-7-propan-2-yl-3H-quinazolin-4-one?
The canonical SMILES for 6-(4-chloro-3-ethoxyphenyl)-2-methyl-7-propan-2-yl-3H-quinazolin-4-one is CCOc1cc(-c2cc3c(=O)[nH]c(C)nc3cc2C(C)C)ccc1Cl.
What is the InChIKey of 6-(4-chloro-3-ethoxyphenyl)-2-methyl-7-propan-2-yl-3H-quinazolin-4-one?
The InChIKey is YTZUAMKAMKGUOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O2/c1-5-25-19-8-13(6-7-17(19)21)15-9-16-18(10-14(15)11(2)3)22-12(4)23-20(16)24/h6-11H,5H2,1-4H3,(H,22,23,24).
What are the key properties of 6-(4-chloro-3-ethoxyphenyl)-2-methyl-7-propan-2-yl-3H-quinazolin-4-one?
6-(4-chloro-3-ethoxyphenyl)-2-methyl-7-propan-2-yl-3H-quinazolin-4-one has a molecular weight of 356.85 g/mol, XLogP of 5.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chloro-3-ethoxyphenyl)-2-methyl-7-propan-2-yl-3H-quinazolin-4-one is sourced from PubChem (CID 135492547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).