2-(2-hydroxynaphthalen-1-yl)-6-iodo-3-(3-methylphenyl)-1,2-dihydroquinazolin-4-one

C25H19IN2O2 — CID 4083670

IUPAC2-(2-hydroxynaphthalen-1-yl)-6-iodo-3-(3-methylphenyl)-1,2-dihydroquinazolin-4-one
SMILESCc1cccc(N2C(=O)c3cc(I)ccc3NC2c2c(O)ccc3ccccc23)c1
InChIInChI=1S/C25H19IN2O2/c1-15-5-4-7-18(13-15)28-24(27-21-11-10-17(26)14-20(21)25(28)30)23-19-8-3-2-6-16(19)9-12-22(23)29/h2-14,24,27,29H,1H3
InChIKeyNFUKIXGFYWHPCD-UHFFFAOYSA-N
MW506.34 g/mol
LogP6.23
Rot. Bonds2

About 2-(2-hydroxynaphthalen-1-yl)-6-iodo-3-(3-methylphenyl)-1,2-dihydroquinazolin-4-one

2-(2-hydroxynaphthalen-1-yl)-6-iodo-3-(3-methylphenyl)-1,2-dihydroquinazolin-4-one (PubChem CID 4083670) has the molecular formula C25H19IN2O2 and a molecular weight of 506.34 g/mol. Its IUPAC name is 2-(2-hydroxynaphthalen-1-yl)-6-iodo-3-(3-methylphenyl)-1,2-dihydroquinazolin-4-one.

Molecular Properties

Compound Name2-(2-hydroxynaphthalen-1-yl)-6-iodo-3-(3-methylphenyl)-1,2-dihydroquinazolin-4-one
PubChem CID4083670
Molecular FormulaC25H19IN2O2
Molecular Weight506.34 g/mol
Exact Mass506.05
IUPAC Name2-(2-hydroxynaphthalen-1-yl)-6-iodo-3-(3-methylphenyl)-1,2-dihydroquinazolin-4-one
SMILESCc1cccc(N2C(=O)c3cc(I)ccc3NC2c2c(O)ccc3ccccc23)c1
InChIInChI=1S/C25H19IN2O2/c1-15-5-4-7-18(13-15)28-24(27-21-11-10-17(26)14-20(21)25(28)30)23-19-8-3-2-6-16(19)9-12-22(23)29/h2-14,24,27,29H,1H3
InChIKeyNFUKIXGFYWHPCD-UHFFFAOYSA-N
XLogP6.23
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.34
LogP ≤ 56.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxynaphthalen-1-yl)-6-iodo-3-(3-methylphenyl)-1,2-dihydroquinazolin-4-one?
The IUPAC name of 2-(2-hydroxynaphthalen-1-yl)-6-iodo-3-(3-methylphenyl)-1,2-dihydroquinazolin-4-one (CID 4083670) is 2-(2-hydroxynaphthalen-1-yl)-6-iodo-3-(3-methylphenyl)-1,2-dihydroquinazolin-4-one.
What is the SMILES notation for 2-(2-hydroxynaphthalen-1-yl)-6-iodo-3-(3-methylphenyl)-1,2-dihydroquinazolin-4-one?
The canonical SMILES for 2-(2-hydroxynaphthalen-1-yl)-6-iodo-3-(3-methylphenyl)-1,2-dihydroquinazolin-4-one is Cc1cccc(N2C(=O)c3cc(I)ccc3NC2c2c(O)ccc3ccccc23)c1.
What is the InChIKey of 2-(2-hydroxynaphthalen-1-yl)-6-iodo-3-(3-methylphenyl)-1,2-dihydroquinazolin-4-one?
The InChIKey is NFUKIXGFYWHPCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19IN2O2/c1-15-5-4-7-18(13-15)28-24(27-21-11-10-17(26)14-20(21)25(28)30)23-19-8-3-2-6-16(19)9-12-22(23)29/h2-14,24,27,29H,1H3.
What are the key properties of 2-(2-hydroxynaphthalen-1-yl)-6-iodo-3-(3-methylphenyl)-1,2-dihydroquinazolin-4-one?
2-(2-hydroxynaphthalen-1-yl)-6-iodo-3-(3-methylphenyl)-1,2-dihydroquinazolin-4-one has a molecular weight of 506.34 g/mol, XLogP of 6.23, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxynaphthalen-1-yl)-6-iodo-3-(3-methylphenyl)-1,2-dihydroquinazolin-4-one is sourced from PubChem (CID 4083670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).