2-(4-butoxyphenyl)-6-iodo-3-(3-methoxyphenyl)-1,2-dihydroquinazolin-4-one

C25H25IN2O3 — CID 4642062

IUPAC2-(4-butoxyphenyl)-6-iodo-3-(3-methoxyphenyl)-1,2-dihydroquinazolin-4-one
SMILESCCCCOc1ccc(C2Nc3ccc(I)cc3C(=O)N2c2cccc(OC)c2)cc1
InChIInChI=1S/C25H25IN2O3/c1-3-4-14-31-20-11-8-17(9-12-20)24-27-23-13-10-18(26)15-22(23)25(29)28(24)19-6-5-7-21(16-19)30-2/h5-13,15-16,24,27H,3-4,14H2,1-2H3
InChIKeyHDSSFIHAHJBJIU-UHFFFAOYSA-N
MW528.39 g/mol
LogP6.25
Rot. Bonds7

About 2-(4-butoxyphenyl)-6-iodo-3-(3-methoxyphenyl)-1,2-dihydroquinazolin-4-one

2-(4-butoxyphenyl)-6-iodo-3-(3-methoxyphenyl)-1,2-dihydroquinazolin-4-one (PubChem CID 4642062) has the molecular formula C25H25IN2O3 and a molecular weight of 528.39 g/mol. Its IUPAC name is 2-(4-butoxyphenyl)-6-iodo-3-(3-methoxyphenyl)-1,2-dihydroquinazolin-4-one.

Molecular Properties

Compound Name2-(4-butoxyphenyl)-6-iodo-3-(3-methoxyphenyl)-1,2-dihydroquinazolin-4-one
PubChem CID4642062
Molecular FormulaC25H25IN2O3
Molecular Weight528.39 g/mol
Exact Mass528.09
IUPAC Name2-(4-butoxyphenyl)-6-iodo-3-(3-methoxyphenyl)-1,2-dihydroquinazolin-4-one
SMILESCCCCOc1ccc(C2Nc3ccc(I)cc3C(=O)N2c2cccc(OC)c2)cc1
InChIInChI=1S/C25H25IN2O3/c1-3-4-14-31-20-11-8-17(9-12-20)24-27-23-13-10-18(26)15-22(23)25(29)28(24)19-6-5-7-21(16-19)30-2/h5-13,15-16,24,27H,3-4,14H2,1-2H3
InChIKeyHDSSFIHAHJBJIU-UHFFFAOYSA-N
XLogP6.25
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.39
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-butoxyphenyl)-6-iodo-3-(3-methoxyphenyl)-1,2-dihydroquinazolin-4-one?
The IUPAC name of 2-(4-butoxyphenyl)-6-iodo-3-(3-methoxyphenyl)-1,2-dihydroquinazolin-4-one (CID 4642062) is 2-(4-butoxyphenyl)-6-iodo-3-(3-methoxyphenyl)-1,2-dihydroquinazolin-4-one.
What is the SMILES notation for 2-(4-butoxyphenyl)-6-iodo-3-(3-methoxyphenyl)-1,2-dihydroquinazolin-4-one?
The canonical SMILES for 2-(4-butoxyphenyl)-6-iodo-3-(3-methoxyphenyl)-1,2-dihydroquinazolin-4-one is CCCCOc1ccc(C2Nc3ccc(I)cc3C(=O)N2c2cccc(OC)c2)cc1.
What is the InChIKey of 2-(4-butoxyphenyl)-6-iodo-3-(3-methoxyphenyl)-1,2-dihydroquinazolin-4-one?
The InChIKey is HDSSFIHAHJBJIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25IN2O3/c1-3-4-14-31-20-11-8-17(9-12-20)24-27-23-13-10-18(26)15-22(23)25(29)28(24)19-6-5-7-21(16-19)30-2/h5-13,15-16,24,27H,3-4,14H2,1-2H3.
What are the key properties of 2-(4-butoxyphenyl)-6-iodo-3-(3-methoxyphenyl)-1,2-dihydroquinazolin-4-one?
2-(4-butoxyphenyl)-6-iodo-3-(3-methoxyphenyl)-1,2-dihydroquinazolin-4-one has a molecular weight of 528.39 g/mol, XLogP of 6.25, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butoxyphenyl)-6-iodo-3-(3-methoxyphenyl)-1,2-dihydroquinazolin-4-one is sourced from PubChem (CID 4642062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).