2-[3-[(2,6-dimethylphenoxy)methyl]-4-methoxyphenyl]-3-(furan-2-ylmethyl)-1,2-dihydroquinazolin-4-one

C29H28N2O4 — CID 2887926

IUPAC2-[3-[(2,6-dimethylphenoxy)methyl]-4-methoxyphenyl]-3-(furan-2-ylmethyl)-1,2-dihydroquinazolin-4-one
SMILESCOc1ccc(C2Nc3ccccc3C(=O)N2Cc2ccco2)cc1COc1c(C)cccc1C
InChIInChI=1S/C29H28N2O4/c1-19-8-6-9-20(2)27(19)35-18-22-16-21(13-14-26(22)33-3)28-30-25-12-5-4-11-24(25)29(32)31(28)17-23-10-7-15-34-23/h4-16,28,30H,17-18H2,1-3H3
InChIKeySSMTUGVTULQMSP-UHFFFAOYSA-N
MW468.55 g/mol
LogP6.25
Rot. Bonds7

About 2-[3-[(2,6-dimethylphenoxy)methyl]-4-methoxyphenyl]-3-(furan-2-ylmethyl)-1,2-dihydroquinazolin-4-one

2-[3-[(2,6-dimethylphenoxy)methyl]-4-methoxyphenyl]-3-(furan-2-ylmethyl)-1,2-dihydroquinazolin-4-one (PubChem CID 2887926) has the molecular formula C29H28N2O4 and a molecular weight of 468.55 g/mol. Its IUPAC name is 2-[3-[(2,6-dimethylphenoxy)methyl]-4-methoxyphenyl]-3-(furan-2-ylmethyl)-1,2-dihydroquinazolin-4-one.

Molecular Properties

Compound Name2-[3-[(2,6-dimethylphenoxy)methyl]-4-methoxyphenyl]-3-(furan-2-ylmethyl)-1,2-dihydroquinazolin-4-one
PubChem CID2887926
Molecular FormulaC29H28N2O4
Molecular Weight468.55 g/mol
Exact Mass468.20
IUPAC Name2-[3-[(2,6-dimethylphenoxy)methyl]-4-methoxyphenyl]-3-(furan-2-ylmethyl)-1,2-dihydroquinazolin-4-one
SMILESCOc1ccc(C2Nc3ccccc3C(=O)N2Cc2ccco2)cc1COc1c(C)cccc1C
InChIInChI=1S/C29H28N2O4/c1-19-8-6-9-20(2)27(19)35-18-22-16-21(13-14-26(22)33-3)28-30-25-12-5-4-11-24(25)29(32)31(28)17-23-10-7-15-34-23/h4-16,28,30H,17-18H2,1-3H3
InChIKeySSMTUGVTULQMSP-UHFFFAOYSA-N
XLogP6.25
TPSA63.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.55
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2,6-dimethylphenoxy)methyl]-4-methoxyphenyl]-3-(furan-2-ylmethyl)-1,2-dihydroquinazolin-4-one?
The IUPAC name of 2-[3-[(2,6-dimethylphenoxy)methyl]-4-methoxyphenyl]-3-(furan-2-ylmethyl)-1,2-dihydroquinazolin-4-one (CID 2887926) is 2-[3-[(2,6-dimethylphenoxy)methyl]-4-methoxyphenyl]-3-(furan-2-ylmethyl)-1,2-dihydroquinazolin-4-one.
What is the SMILES notation for 2-[3-[(2,6-dimethylphenoxy)methyl]-4-methoxyphenyl]-3-(furan-2-ylmethyl)-1,2-dihydroquinazolin-4-one?
The canonical SMILES for 2-[3-[(2,6-dimethylphenoxy)methyl]-4-methoxyphenyl]-3-(furan-2-ylmethyl)-1,2-dihydroquinazolin-4-one is COc1ccc(C2Nc3ccccc3C(=O)N2Cc2ccco2)cc1COc1c(C)cccc1C.
What is the InChIKey of 2-[3-[(2,6-dimethylphenoxy)methyl]-4-methoxyphenyl]-3-(furan-2-ylmethyl)-1,2-dihydroquinazolin-4-one?
The InChIKey is SSMTUGVTULQMSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O4/c1-19-8-6-9-20(2)27(19)35-18-22-16-21(13-14-26(22)33-3)28-30-25-12-5-4-11-24(25)29(32)31(28)17-23-10-7-15-34-23/h4-16,28,30H,17-18H2,1-3H3.
What are the key properties of 2-[3-[(2,6-dimethylphenoxy)methyl]-4-methoxyphenyl]-3-(furan-2-ylmethyl)-1,2-dihydroquinazolin-4-one?
2-[3-[(2,6-dimethylphenoxy)methyl]-4-methoxyphenyl]-3-(furan-2-ylmethyl)-1,2-dihydroquinazolin-4-one has a molecular weight of 468.55 g/mol, XLogP of 6.25, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2,6-dimethylphenoxy)methyl]-4-methoxyphenyl]-3-(furan-2-ylmethyl)-1,2-dihydroquinazolin-4-one is sourced from PubChem (CID 2887926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).