3-(furan-2-ylmethyl)-2-[2-(2-methylprop-2-enoxy)naphthalen-1-yl]-1,2-dihydroquinazolin-4-one

C27H24N2O3 — CID 54780189

IUPAC3-(furan-2-ylmethyl)-2-[2-(2-methylprop-2-enoxy)naphthalen-1-yl]-1,2-dihydroquinazolin-4-one
SMILESC=C(C)COc1ccc2ccccc2c1C1Nc2ccccc2C(=O)N1Cc1ccco1
InChIInChI=1S/C27H24N2O3/c1-18(2)17-32-24-14-13-19-8-3-4-10-21(19)25(24)26-28-23-12-6-5-11-22(23)27(30)29(26)16-20-9-7-15-31-20/h3-15,26,28H,1,16-17H2,2H3
InChIKeyGTJOYTQVFPWTBR-UHFFFAOYSA-N
MW424.50 g/mol
LogP6.15
Rot. Bonds6

About 3-(furan-2-ylmethyl)-2-[2-(2-methylprop-2-enoxy)naphthalen-1-yl]-1,2-dihydroquinazolin-4-one

3-(furan-2-ylmethyl)-2-[2-(2-methylprop-2-enoxy)naphthalen-1-yl]-1,2-dihydroquinazolin-4-one (PubChem CID 54780189) has the molecular formula C27H24N2O3 and a molecular weight of 424.50 g/mol. Its IUPAC name is 3-(furan-2-ylmethyl)-2-[2-(2-methylprop-2-enoxy)naphthalen-1-yl]-1,2-dihydroquinazolin-4-one.

Molecular Properties

Compound Name3-(furan-2-ylmethyl)-2-[2-(2-methylprop-2-enoxy)naphthalen-1-yl]-1,2-dihydroquinazolin-4-one
PubChem CID54780189
Molecular FormulaC27H24N2O3
Molecular Weight424.50 g/mol
Exact Mass424.18
IUPAC Name3-(furan-2-ylmethyl)-2-[2-(2-methylprop-2-enoxy)naphthalen-1-yl]-1,2-dihydroquinazolin-4-one
SMILESC=C(C)COc1ccc2ccccc2c1C1Nc2ccccc2C(=O)N1Cc1ccco1
InChIInChI=1S/C27H24N2O3/c1-18(2)17-32-24-14-13-19-8-3-4-10-21(19)25(24)26-28-23-12-6-5-11-22(23)27(30)29(26)16-20-9-7-15-31-20/h3-15,26,28H,1,16-17H2,2H3
InChIKeyGTJOYTQVFPWTBR-UHFFFAOYSA-N
XLogP6.15
TPSA54.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.50
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(furan-2-ylmethyl)-2-[2-(2-methylprop-2-enoxy)naphthalen-1-yl]-1,2-dihydroquinazolin-4-one?
The IUPAC name of 3-(furan-2-ylmethyl)-2-[2-(2-methylprop-2-enoxy)naphthalen-1-yl]-1,2-dihydroquinazolin-4-one (CID 54780189) is 3-(furan-2-ylmethyl)-2-[2-(2-methylprop-2-enoxy)naphthalen-1-yl]-1,2-dihydroquinazolin-4-one.
What is the SMILES notation for 3-(furan-2-ylmethyl)-2-[2-(2-methylprop-2-enoxy)naphthalen-1-yl]-1,2-dihydroquinazolin-4-one?
The canonical SMILES for 3-(furan-2-ylmethyl)-2-[2-(2-methylprop-2-enoxy)naphthalen-1-yl]-1,2-dihydroquinazolin-4-one is C=C(C)COc1ccc2ccccc2c1C1Nc2ccccc2C(=O)N1Cc1ccco1.
What is the InChIKey of 3-(furan-2-ylmethyl)-2-[2-(2-methylprop-2-enoxy)naphthalen-1-yl]-1,2-dihydroquinazolin-4-one?
The InChIKey is GTJOYTQVFPWTBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2O3/c1-18(2)17-32-24-14-13-19-8-3-4-10-21(19)25(24)26-28-23-12-6-5-11-22(23)27(30)29(26)16-20-9-7-15-31-20/h3-15,26,28H,1,16-17H2,2H3.
What are the key properties of 3-(furan-2-ylmethyl)-2-[2-(2-methylprop-2-enoxy)naphthalen-1-yl]-1,2-dihydroquinazolin-4-one?
3-(furan-2-ylmethyl)-2-[2-(2-methylprop-2-enoxy)naphthalen-1-yl]-1,2-dihydroquinazolin-4-one has a molecular weight of 424.50 g/mol, XLogP of 6.15, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(furan-2-ylmethyl)-2-[2-(2-methylprop-2-enoxy)naphthalen-1-yl]-1,2-dihydroquinazolin-4-one is sourced from PubChem (CID 54780189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).