6-iodo-3-(2-methoxyphenyl)-2-[(E)-2-pyridin-3-ylethenyl]quinazolin-4-one

C22H16IN3O2 — CID 6066972

IUPAC6-iodo-3-(2-methoxyphenyl)-2-[(E)-2-pyridin-3-ylethenyl]quinazolin-4-one
SMILESCOc1ccccc1-n1c(/C=C/c2cccnc2)nc2ccc(I)cc2c1=O
InChIInChI=1S/C22H16IN3O2/c1-28-20-7-3-2-6-19(20)26-21(11-8-15-5-4-12-24-14-15)25-18-10-9-16(23)13-17(18)22(26)27/h2-14H,1H3/b11-8+
InChIKeyCDEPFBOADPQNNG-DHZHZOJOSA-N
MW481.29 g/mol
LogP4.56
Rot. Bonds4

About 6-iodo-3-(2-methoxyphenyl)-2-[(E)-2-pyridin-3-ylethenyl]quinazolin-4-one

6-iodo-3-(2-methoxyphenyl)-2-[(E)-2-pyridin-3-ylethenyl]quinazolin-4-one (PubChem CID 6066972) has the molecular formula C22H16IN3O2 and a molecular weight of 481.29 g/mol. Its IUPAC name is 6-iodo-3-(2-methoxyphenyl)-2-[(E)-2-pyridin-3-ylethenyl]quinazolin-4-one.

Molecular Properties

Compound Name6-iodo-3-(2-methoxyphenyl)-2-[(E)-2-pyridin-3-ylethenyl]quinazolin-4-one
PubChem CID6066972
Molecular FormulaC22H16IN3O2
Molecular Weight481.29 g/mol
Exact Mass481.03
IUPAC Name6-iodo-3-(2-methoxyphenyl)-2-[(E)-2-pyridin-3-ylethenyl]quinazolin-4-one
SMILESCOc1ccccc1-n1c(/C=C/c2cccnc2)nc2ccc(I)cc2c1=O
InChIInChI=1S/C22H16IN3O2/c1-28-20-7-3-2-6-19(20)26-21(11-8-15-5-4-12-24-14-15)25-18-10-9-16(23)13-17(18)22(26)27/h2-14H,1H3/b11-8+
InChIKeyCDEPFBOADPQNNG-DHZHZOJOSA-N
XLogP4.56
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.29
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-iodo-3-(2-methoxyphenyl)-2-[(E)-2-pyridin-3-ylethenyl]quinazolin-4-one?
The IUPAC name of 6-iodo-3-(2-methoxyphenyl)-2-[(E)-2-pyridin-3-ylethenyl]quinazolin-4-one (CID 6066972) is 6-iodo-3-(2-methoxyphenyl)-2-[(E)-2-pyridin-3-ylethenyl]quinazolin-4-one.
What is the SMILES notation for 6-iodo-3-(2-methoxyphenyl)-2-[(E)-2-pyridin-3-ylethenyl]quinazolin-4-one?
The canonical SMILES for 6-iodo-3-(2-methoxyphenyl)-2-[(E)-2-pyridin-3-ylethenyl]quinazolin-4-one is COc1ccccc1-n1c(/C=C/c2cccnc2)nc2ccc(I)cc2c1=O.
What is the InChIKey of 6-iodo-3-(2-methoxyphenyl)-2-[(E)-2-pyridin-3-ylethenyl]quinazolin-4-one?
The InChIKey is CDEPFBOADPQNNG-DHZHZOJOSA-N. The full InChI is InChI=1S/C22H16IN3O2/c1-28-20-7-3-2-6-19(20)26-21(11-8-15-5-4-12-24-14-15)25-18-10-9-16(23)13-17(18)22(26)27/h2-14H,1H3/b11-8+.
What are the key properties of 6-iodo-3-(2-methoxyphenyl)-2-[(E)-2-pyridin-3-ylethenyl]quinazolin-4-one?
6-iodo-3-(2-methoxyphenyl)-2-[(E)-2-pyridin-3-ylethenyl]quinazolin-4-one has a molecular weight of 481.29 g/mol, XLogP of 4.56, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-iodo-3-(2-methoxyphenyl)-2-[(E)-2-pyridin-3-ylethenyl]quinazolin-4-one is sourced from PubChem (CID 6066972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).