2-(4-iodophenyl)-N-(8-methoxy-2-phenyl-5,6-dihydrobenzo[f]quinoxalin-3-yl)acetamide

C27H22IN3O2 — CID 70829987

IUPAC2-(4-iodophenyl)-N-(8-methoxy-2-phenyl-5,6-dihydrobenzo[f]quinoxalin-3-yl)acetamide
SMILESCOc1ccc2c(c1)CCc1nc(NC(=O)Cc3ccc(I)cc3)c(-c3ccccc3)nc1-2
InChIInChI=1S/C27H22IN3O2/c1-33-21-12-13-22-19(16-21)9-14-23-26(22)31-25(18-5-3-2-4-6-18)27(29-23)30-24(32)15-17-7-10-20(28)11-8-17/h2-8,10-13,16H,9,14-15H2,1H3,(H,29,30,32)
InChIKeyVXNBOPIOQDLWHJ-UHFFFAOYSA-N
MW547.40 g/mol
LogP5.70
Rot. Bonds5

About 2-(4-iodophenyl)-N-(8-methoxy-2-phenyl-5,6-dihydrobenzo[f]quinoxalin-3-yl)acetamide

2-(4-iodophenyl)-N-(8-methoxy-2-phenyl-5,6-dihydrobenzo[f]quinoxalin-3-yl)acetamide (PubChem CID 70829987) has the molecular formula C27H22IN3O2 and a molecular weight of 547.40 g/mol. Its IUPAC name is 2-(4-iodophenyl)-N-(8-methoxy-2-phenyl-5,6-dihydrobenzo[f]quinoxalin-3-yl)acetamide.

Molecular Properties

Compound Name2-(4-iodophenyl)-N-(8-methoxy-2-phenyl-5,6-dihydrobenzo[f]quinoxalin-3-yl)acetamide
PubChem CID70829987
Molecular FormulaC27H22IN3O2
Molecular Weight547.40 g/mol
Exact Mass547.08
IUPAC Name2-(4-iodophenyl)-N-(8-methoxy-2-phenyl-5,6-dihydrobenzo[f]quinoxalin-3-yl)acetamide
SMILESCOc1ccc2c(c1)CCc1nc(NC(=O)Cc3ccc(I)cc3)c(-c3ccccc3)nc1-2
InChIInChI=1S/C27H22IN3O2/c1-33-21-12-13-22-19(16-21)9-14-23-26(22)31-25(18-5-3-2-4-6-18)27(29-23)30-24(32)15-17-7-10-20(28)11-8-17/h2-8,10-13,16H,9,14-15H2,1H3,(H,29,30,32)
InChIKeyVXNBOPIOQDLWHJ-UHFFFAOYSA-N
XLogP5.70
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.40
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-iodophenyl)-N-(8-methoxy-2-phenyl-5,6-dihydrobenzo[f]quinoxalin-3-yl)acetamide?
The IUPAC name of 2-(4-iodophenyl)-N-(8-methoxy-2-phenyl-5,6-dihydrobenzo[f]quinoxalin-3-yl)acetamide (CID 70829987) is 2-(4-iodophenyl)-N-(8-methoxy-2-phenyl-5,6-dihydrobenzo[f]quinoxalin-3-yl)acetamide.
What is the SMILES notation for 2-(4-iodophenyl)-N-(8-methoxy-2-phenyl-5,6-dihydrobenzo[f]quinoxalin-3-yl)acetamide?
The canonical SMILES for 2-(4-iodophenyl)-N-(8-methoxy-2-phenyl-5,6-dihydrobenzo[f]quinoxalin-3-yl)acetamide is COc1ccc2c(c1)CCc1nc(NC(=O)Cc3ccc(I)cc3)c(-c3ccccc3)nc1-2.
What is the InChIKey of 2-(4-iodophenyl)-N-(8-methoxy-2-phenyl-5,6-dihydrobenzo[f]quinoxalin-3-yl)acetamide?
The InChIKey is VXNBOPIOQDLWHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22IN3O2/c1-33-21-12-13-22-19(16-21)9-14-23-26(22)31-25(18-5-3-2-4-6-18)27(29-23)30-24(32)15-17-7-10-20(28)11-8-17/h2-8,10-13,16H,9,14-15H2,1H3,(H,29,30,32).
What are the key properties of 2-(4-iodophenyl)-N-(8-methoxy-2-phenyl-5,6-dihydrobenzo[f]quinoxalin-3-yl)acetamide?
2-(4-iodophenyl)-N-(8-methoxy-2-phenyl-5,6-dihydrobenzo[f]quinoxalin-3-yl)acetamide has a molecular weight of 547.40 g/mol, XLogP of 5.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-iodophenyl)-N-(8-methoxy-2-phenyl-5,6-dihydrobenzo[f]quinoxalin-3-yl)acetamide is sourced from PubChem (CID 70829987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).