(4-iodophenyl) 3-(2,4-dioxoquinazolin-1-yl)propanoate

C17H13IN2O4 — CID 47015427

IUPAC(4-iodophenyl) 3-(2,4-dioxoquinazolin-1-yl)propanoate
SMILESO=C(CCn1c(=O)[nH]c(=O)c2ccccc21)Oc1ccc(I)cc1
InChIInChI=1S/C17H13IN2O4/c18-11-5-7-12(8-6-11)24-15(21)9-10-20-14-4-2-1-3-13(14)16(22)19-17(20)23/h1-8H,9-10H2,(H,19,22,23)
InChIKeyBJVLDRRXRIBCFG-UHFFFAOYSA-N
MW436.21 g/mol
LogP2.29
Rot. Bonds4

About (4-iodophenyl) 3-(2,4-dioxoquinazolin-1-yl)propanoate

(4-iodophenyl) 3-(2,4-dioxoquinazolin-1-yl)propanoate (PubChem CID 47015427) has the molecular formula C17H13IN2O4 and a molecular weight of 436.21 g/mol. Its IUPAC name is (4-iodophenyl) 3-(2,4-dioxoquinazolin-1-yl)propanoate.

Molecular Properties

Compound Name(4-iodophenyl) 3-(2,4-dioxoquinazolin-1-yl)propanoate
PubChem CID47015427
Molecular FormulaC17H13IN2O4
Molecular Weight436.21 g/mol
Exact Mass435.99
IUPAC Name(4-iodophenyl) 3-(2,4-dioxoquinazolin-1-yl)propanoate
SMILESO=C(CCn1c(=O)[nH]c(=O)c2ccccc21)Oc1ccc(I)cc1
InChIInChI=1S/C17H13IN2O4/c18-11-5-7-12(8-6-11)24-15(21)9-10-20-14-4-2-1-3-13(14)16(22)19-17(20)23/h1-8H,9-10H2,(H,19,22,23)
InChIKeyBJVLDRRXRIBCFG-UHFFFAOYSA-N
XLogP2.29
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.21
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-iodophenyl) 3-(2,4-dioxoquinazolin-1-yl)propanoate?
The IUPAC name of (4-iodophenyl) 3-(2,4-dioxoquinazolin-1-yl)propanoate (CID 47015427) is (4-iodophenyl) 3-(2,4-dioxoquinazolin-1-yl)propanoate.
What is the SMILES notation for (4-iodophenyl) 3-(2,4-dioxoquinazolin-1-yl)propanoate?
The canonical SMILES for (4-iodophenyl) 3-(2,4-dioxoquinazolin-1-yl)propanoate is O=C(CCn1c(=O)[nH]c(=O)c2ccccc21)Oc1ccc(I)cc1.
What is the InChIKey of (4-iodophenyl) 3-(2,4-dioxoquinazolin-1-yl)propanoate?
The InChIKey is BJVLDRRXRIBCFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13IN2O4/c18-11-5-7-12(8-6-11)24-15(21)9-10-20-14-4-2-1-3-13(14)16(22)19-17(20)23/h1-8H,9-10H2,(H,19,22,23).
What are the key properties of (4-iodophenyl) 3-(2,4-dioxoquinazolin-1-yl)propanoate?
(4-iodophenyl) 3-(2,4-dioxoquinazolin-1-yl)propanoate has a molecular weight of 436.21 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-iodophenyl) 3-(2,4-dioxoquinazolin-1-yl)propanoate is sourced from PubChem (CID 47015427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).