2-[4-(2-hydroxyethoxy)-3,5-dimethoxyphenyl]-5,7-dimethoxy-3H-quinazolin-4-one

C20H22N2O7 — CID 155538190

IUPAC2-[4-(2-hydroxyethoxy)-3,5-dimethoxyphenyl]-5,7-dimethoxy-3H-quinazolin-4-one
SMILESCOc1cc(OC)c2c(=O)[nH]c(-c3cc(OC)c(OCCO)c(OC)c3)nc2c1
InChIInChI=1S/C20H22N2O7/c1-25-12-9-13-17(14(10-12)26-2)20(24)22-19(21-13)11-7-15(27-3)18(29-6-5-23)16(8-11)28-4/h7-10,23H,5-6H2,1-4H3,(H,21,22,24)
InChIKeyNBFKQOJZKSJRCM-UHFFFAOYSA-N
MW402.40 g/mol
LogP2.00
Rot. Bonds8

About 2-[4-(2-hydroxyethoxy)-3,5-dimethoxyphenyl]-5,7-dimethoxy-3H-quinazolin-4-one

2-[4-(2-hydroxyethoxy)-3,5-dimethoxyphenyl]-5,7-dimethoxy-3H-quinazolin-4-one (PubChem CID 155538190) has the molecular formula C20H22N2O7 and a molecular weight of 402.40 g/mol. Its IUPAC name is 2-[4-(2-hydroxyethoxy)-3,5-dimethoxyphenyl]-5,7-dimethoxy-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[4-(2-hydroxyethoxy)-3,5-dimethoxyphenyl]-5,7-dimethoxy-3H-quinazolin-4-one
PubChem CID155538190
Molecular FormulaC20H22N2O7
Molecular Weight402.40 g/mol
Exact Mass402.14
IUPAC Name2-[4-(2-hydroxyethoxy)-3,5-dimethoxyphenyl]-5,7-dimethoxy-3H-quinazolin-4-one
SMILESCOc1cc(OC)c2c(=O)[nH]c(-c3cc(OC)c(OCCO)c(OC)c3)nc2c1
InChIInChI=1S/C20H22N2O7/c1-25-12-9-13-17(14(10-12)26-2)20(24)22-19(21-13)11-7-15(27-3)18(29-6-5-23)16(8-11)28-4/h7-10,23H,5-6H2,1-4H3,(H,21,22,24)
InChIKeyNBFKQOJZKSJRCM-UHFFFAOYSA-N
XLogP2.00
TPSA112.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.40
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-hydroxyethoxy)-3,5-dimethoxyphenyl]-5,7-dimethoxy-3H-quinazolin-4-one?
The IUPAC name of 2-[4-(2-hydroxyethoxy)-3,5-dimethoxyphenyl]-5,7-dimethoxy-3H-quinazolin-4-one (CID 155538190) is 2-[4-(2-hydroxyethoxy)-3,5-dimethoxyphenyl]-5,7-dimethoxy-3H-quinazolin-4-one.
What is the SMILES notation for 2-[4-(2-hydroxyethoxy)-3,5-dimethoxyphenyl]-5,7-dimethoxy-3H-quinazolin-4-one?
The canonical SMILES for 2-[4-(2-hydroxyethoxy)-3,5-dimethoxyphenyl]-5,7-dimethoxy-3H-quinazolin-4-one is COc1cc(OC)c2c(=O)[nH]c(-c3cc(OC)c(OCCO)c(OC)c3)nc2c1.
What is the InChIKey of 2-[4-(2-hydroxyethoxy)-3,5-dimethoxyphenyl]-5,7-dimethoxy-3H-quinazolin-4-one?
The InChIKey is NBFKQOJZKSJRCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O7/c1-25-12-9-13-17(14(10-12)26-2)20(24)22-19(21-13)11-7-15(27-3)18(29-6-5-23)16(8-11)28-4/h7-10,23H,5-6H2,1-4H3,(H,21,22,24).
What are the key properties of 2-[4-(2-hydroxyethoxy)-3,5-dimethoxyphenyl]-5,7-dimethoxy-3H-quinazolin-4-one?
2-[4-(2-hydroxyethoxy)-3,5-dimethoxyphenyl]-5,7-dimethoxy-3H-quinazolin-4-one has a molecular weight of 402.40 g/mol, XLogP of 2.00, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-hydroxyethoxy)-3,5-dimethoxyphenyl]-5,7-dimethoxy-3H-quinazolin-4-one is sourced from PubChem (CID 155538190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).