(E)-2-(4-iodophenyl)-3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enenitrile

C20H13IN2O3 — CID 126373273

IUPAC(E)-2-(4-iodophenyl)-3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enenitrile
SMILESCc1ccc(-c2ccc(/C=C(/C#N)c3ccc(I)cc3)o2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H13IN2O3/c1-13-2-8-18(19(10-13)23(24)25)20-9-7-17(26-20)11-15(12-22)14-3-5-16(21)6-4-14/h2-11H,1H3/b15-11-
InChIKeyFMQYEYKMCBKNSO-PTNGSMBKSA-N
MW456.24 g/mol
LogP5.83
Rot. Bonds4

About (E)-2-(4-iodophenyl)-3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enenitrile

(E)-2-(4-iodophenyl)-3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enenitrile (PubChem CID 126373273) has the molecular formula C20H13IN2O3 and a molecular weight of 456.24 g/mol. Its IUPAC name is (E)-2-(4-iodophenyl)-3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(4-iodophenyl)-3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enenitrile
PubChem CID126373273
Molecular FormulaC20H13IN2O3
Molecular Weight456.24 g/mol
Exact Mass456.00
IUPAC Name(E)-2-(4-iodophenyl)-3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enenitrile
SMILESCc1ccc(-c2ccc(/C=C(/C#N)c3ccc(I)cc3)o2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H13IN2O3/c1-13-2-8-18(19(10-13)23(24)25)20-9-7-17(26-20)11-15(12-22)14-3-5-16(21)6-4-14/h2-11H,1H3/b15-11-
InChIKeyFMQYEYKMCBKNSO-PTNGSMBKSA-N
XLogP5.83
TPSA80.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.24
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[5-(2-bromo-4-nitrophenyl)furan-2-yl]-2-(4-iodophenyl)prop-2-enenitrile
CID 126375951
(E)-3-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 126352290
(E)-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]-2-(4-methylphenyl)prop-2-enenitrile
CID 21374787
(E)-3-[5-(2-methyl-4-nitrophenyl)furan-2-yl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 7263320
(3Z)-2-amino-4-[5-(4-methyl-2-nitrophenyl)furan-2-yl]buta-1,3-diene-1,1,3-tricarbonitrile
CID 6157377
(E)-3-[5-(4-bromo-2-nitrophenyl)furan-2-yl]-2-phenylprop-2-enenitrile
CID 126371455
3-[5-(2-nitrophenyl)furan-2-yl]-2-phenylprop-2-enenitrile
CID 941435
4-[(E)-1-cyano-2-[5-(2-nitrophenyl)furan-2-yl]ethenyl]benzonitrile
CID 967455
(E)-3-[5-(2,4-dichloro-5-nitrophenyl)furan-2-yl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 126218861
(NZ)-N-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]hydroxylamine
CID 28875195
2-(4-bromophenyl)-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]prop-2-enenitrile
CID 2978223
(E)-2-(1,3-benzodioxol-5-yl)-3-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]prop-2-enenitrile
CID 126369462

Frequently Asked Questions

What is the IUPAC name of (E)-2-(4-iodophenyl)-3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enenitrile?
The IUPAC name of (E)-2-(4-iodophenyl)-3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enenitrile (CID 126373273) is (E)-2-(4-iodophenyl)-3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enenitrile.
What is the SMILES notation for (E)-2-(4-iodophenyl)-3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enenitrile?
The canonical SMILES for (E)-2-(4-iodophenyl)-3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enenitrile is Cc1ccc(-c2ccc(/C=C(/C#N)c3ccc(I)cc3)o2)c([N+](=O)[O-])c1.
What is the InChIKey of (E)-2-(4-iodophenyl)-3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enenitrile?
The InChIKey is FMQYEYKMCBKNSO-PTNGSMBKSA-N. The full InChI is InChI=1S/C20H13IN2O3/c1-13-2-8-18(19(10-13)23(24)25)20-9-7-17(26-20)11-15(12-22)14-3-5-16(21)6-4-14/h2-11H,1H3/b15-11-.
What are the key properties of (E)-2-(4-iodophenyl)-3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enenitrile?
(E)-2-(4-iodophenyl)-3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enenitrile has a molecular weight of 456.24 g/mol, XLogP of 5.83, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(4-iodophenyl)-3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enenitrile is sourced from PubChem (CID 126373273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).