3-(furan-2-ylmethyl)-2-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]-1,2-dihydroquinazolin-4-one

C28H25N3O6 — CID 4594094

IUPAC3-(furan-2-ylmethyl)-2-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]-1,2-dihydroquinazolin-4-one
SMILESCOc1ccc(C2Nc3ccccc3C(=O)N2Cc2ccco2)cc1COc1ccc([N+](=O)[O-])c(C)c1
InChIInChI=1S/C28H25N3O6/c1-18-14-21(10-11-25(18)31(33)34)37-17-20-15-19(9-12-26(20)35-2)27-29-24-8-4-3-7-23(24)28(32)30(27)16-22-6-5-13-36-22/h3-15,27,29H,16-17H2,1-2H3
InChIKeyNLOVSJJBRZFFCN-UHFFFAOYSA-N
MW499.52 g/mol
LogP5.85
Rot. Bonds8

About 3-(furan-2-ylmethyl)-2-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]-1,2-dihydroquinazolin-4-one

3-(furan-2-ylmethyl)-2-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]-1,2-dihydroquinazolin-4-one (PubChem CID 4594094) has the molecular formula C28H25N3O6 and a molecular weight of 499.52 g/mol. Its IUPAC name is 3-(furan-2-ylmethyl)-2-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]-1,2-dihydroquinazolin-4-one.

Molecular Properties

Compound Name3-(furan-2-ylmethyl)-2-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]-1,2-dihydroquinazolin-4-one
PubChem CID4594094
Molecular FormulaC28H25N3O6
Molecular Weight499.52 g/mol
Exact Mass499.17
IUPAC Name3-(furan-2-ylmethyl)-2-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]-1,2-dihydroquinazolin-4-one
SMILESCOc1ccc(C2Nc3ccccc3C(=O)N2Cc2ccco2)cc1COc1ccc([N+](=O)[O-])c(C)c1
InChIInChI=1S/C28H25N3O6/c1-18-14-21(10-11-25(18)31(33)34)37-17-20-15-19(9-12-26(20)35-2)27-29-24-8-4-3-7-23(24)28(32)30(27)16-22-6-5-13-36-22/h3-15,27,29H,16-17H2,1-2H3
InChIKeyNLOVSJJBRZFFCN-UHFFFAOYSA-N
XLogP5.85
TPSA107.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.52
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(furan-2-ylmethyl)-2-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]-1,2-dihydroquinazolin-4-one?
The IUPAC name of 3-(furan-2-ylmethyl)-2-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]-1,2-dihydroquinazolin-4-one (CID 4594094) is 3-(furan-2-ylmethyl)-2-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]-1,2-dihydroquinazolin-4-one.
What is the SMILES notation for 3-(furan-2-ylmethyl)-2-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]-1,2-dihydroquinazolin-4-one?
The canonical SMILES for 3-(furan-2-ylmethyl)-2-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]-1,2-dihydroquinazolin-4-one is COc1ccc(C2Nc3ccccc3C(=O)N2Cc2ccco2)cc1COc1ccc([N+](=O)[O-])c(C)c1.
What is the InChIKey of 3-(furan-2-ylmethyl)-2-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]-1,2-dihydroquinazolin-4-one?
The InChIKey is NLOVSJJBRZFFCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3O6/c1-18-14-21(10-11-25(18)31(33)34)37-17-20-15-19(9-12-26(20)35-2)27-29-24-8-4-3-7-23(24)28(32)30(27)16-22-6-5-13-36-22/h3-15,27,29H,16-17H2,1-2H3.
What are the key properties of 3-(furan-2-ylmethyl)-2-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]-1,2-dihydroquinazolin-4-one?
3-(furan-2-ylmethyl)-2-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]-1,2-dihydroquinazolin-4-one has a molecular weight of 499.52 g/mol, XLogP of 5.85, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(furan-2-ylmethyl)-2-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]-1,2-dihydroquinazolin-4-one is sourced from PubChem (CID 4594094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).