3-[2-[2,6-di(propan-2-yl)phenoxy]ethyl]-2-(4-methoxyphenyl)quinazolin-4-one

C29H32N2O3 — CID 2004073

IUPAC3-[2-[2,6-di(propan-2-yl)phenoxy]ethyl]-2-(4-methoxyphenyl)quinazolin-4-one
SMILESCOc1ccc(-c2nc3ccccc3c(=O)n2CCOc2c(C(C)C)cccc2C(C)C)cc1
InChIInChI=1S/C29H32N2O3/c1-19(2)23-10-8-11-24(20(3)4)27(23)34-18-17-31-28(21-13-15-22(33-5)16-14-21)30-26-12-7-6-9-25(26)29(31)32/h6-16,19-20H,17-18H2,1-5H3
InChIKeyKNFMVEIDEYLBKH-UHFFFAOYSA-N
MW456.59 g/mol
LogP6.40
Rot. Bonds8

About 3-[2-[2,6-di(propan-2-yl)phenoxy]ethyl]-2-(4-methoxyphenyl)quinazolin-4-one

3-[2-[2,6-di(propan-2-yl)phenoxy]ethyl]-2-(4-methoxyphenyl)quinazolin-4-one (PubChem CID 2004073) has the molecular formula C29H32N2O3 and a molecular weight of 456.59 g/mol. Its IUPAC name is 3-[2-[2,6-di(propan-2-yl)phenoxy]ethyl]-2-(4-methoxyphenyl)quinazolin-4-one.

Molecular Properties

Compound Name3-[2-[2,6-di(propan-2-yl)phenoxy]ethyl]-2-(4-methoxyphenyl)quinazolin-4-one
PubChem CID2004073
Molecular FormulaC29H32N2O3
Molecular Weight456.59 g/mol
Exact Mass456.24
IUPAC Name3-[2-[2,6-di(propan-2-yl)phenoxy]ethyl]-2-(4-methoxyphenyl)quinazolin-4-one
SMILESCOc1ccc(-c2nc3ccccc3c(=O)n2CCOc2c(C(C)C)cccc2C(C)C)cc1
InChIInChI=1S/C29H32N2O3/c1-19(2)23-10-8-11-24(20(3)4)27(23)34-18-17-31-28(21-13-15-22(33-5)16-14-21)30-26-12-7-6-9-25(26)29(31)32/h6-16,19-20H,17-18H2,1-5H3
InChIKeyKNFMVEIDEYLBKH-UHFFFAOYSA-N
XLogP6.40
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.59
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[2,6-di(propan-2-yl)phenoxy]ethyl]-2-(4-methoxyphenyl)quinazolin-4-one?
The IUPAC name of 3-[2-[2,6-di(propan-2-yl)phenoxy]ethyl]-2-(4-methoxyphenyl)quinazolin-4-one (CID 2004073) is 3-[2-[2,6-di(propan-2-yl)phenoxy]ethyl]-2-(4-methoxyphenyl)quinazolin-4-one.
What is the SMILES notation for 3-[2-[2,6-di(propan-2-yl)phenoxy]ethyl]-2-(4-methoxyphenyl)quinazolin-4-one?
The canonical SMILES for 3-[2-[2,6-di(propan-2-yl)phenoxy]ethyl]-2-(4-methoxyphenyl)quinazolin-4-one is COc1ccc(-c2nc3ccccc3c(=O)n2CCOc2c(C(C)C)cccc2C(C)C)cc1.
What is the InChIKey of 3-[2-[2,6-di(propan-2-yl)phenoxy]ethyl]-2-(4-methoxyphenyl)quinazolin-4-one?
The InChIKey is KNFMVEIDEYLBKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2O3/c1-19(2)23-10-8-11-24(20(3)4)27(23)34-18-17-31-28(21-13-15-22(33-5)16-14-21)30-26-12-7-6-9-25(26)29(31)32/h6-16,19-20H,17-18H2,1-5H3.
What are the key properties of 3-[2-[2,6-di(propan-2-yl)phenoxy]ethyl]-2-(4-methoxyphenyl)quinazolin-4-one?
3-[2-[2,6-di(propan-2-yl)phenoxy]ethyl]-2-(4-methoxyphenyl)quinazolin-4-one has a molecular weight of 456.59 g/mol, XLogP of 6.40, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2,6-di(propan-2-yl)phenoxy]ethyl]-2-(4-methoxyphenyl)quinazolin-4-one is sourced from PubChem (CID 2004073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).