2-(4-chlorophenyl)-3-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]prop-2-enenitrile

C20H13ClN2O4 — CID 2951729

IUPAC2-(4-chlorophenyl)-3-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]prop-2-enenitrile
SMILESCOc1cc([N+](=O)[O-])ccc1-c1ccc(C=C(C#N)c2ccc(Cl)cc2)o1
InChIInChI=1S/C20H13ClN2O4/c1-26-20-11-16(23(24)25)6-8-18(20)19-9-7-17(27-19)10-14(12-22)13-2-4-15(21)5-3-13/h2-11H,1H3
InChIKeyNHTNPMQWLHHSOM-UHFFFAOYSA-N
MW380.79 g/mol
LogP5.58
Rot. Bonds5

About 2-(4-chlorophenyl)-3-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]prop-2-enenitrile

2-(4-chlorophenyl)-3-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]prop-2-enenitrile (PubChem CID 2951729) has the molecular formula C20H13ClN2O4 and a molecular weight of 380.79 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-3-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]prop-2-enenitrile.

Molecular Properties

Compound Name2-(4-chlorophenyl)-3-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]prop-2-enenitrile
PubChem CID2951729
Molecular FormulaC20H13ClN2O4
Molecular Weight380.79 g/mol
Exact Mass380.06
IUPAC Name2-(4-chlorophenyl)-3-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]prop-2-enenitrile
SMILESCOc1cc([N+](=O)[O-])ccc1-c1ccc(C=C(C#N)c2ccc(Cl)cc2)o1
InChIInChI=1S/C20H13ClN2O4/c1-26-20-11-16(23(24)25)6-8-18(20)19-9-7-17(27-19)10-14(12-22)13-2-4-15(21)5-3-13/h2-11H,1H3
InChIKeyNHTNPMQWLHHSOM-UHFFFAOYSA-N
XLogP5.58
TPSA89.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.79
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', '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-methyl-4-nitrophenyl)furan-2-yl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 7263320
(E)-3-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 126352290
4-[2-[5-(2-chloro-5-nitrophenyl)furan-2-yl]-1-cyanoethenyl]benzoic acid
CID 4306604
(E)-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]-2-(4-methylphenyl)prop-2-enenitrile
CID 21374787
(Z)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-2-(3,4-dimethoxyphenyl)prop-2-enenitrile
CID 21206013
3-[5-(4-chlorophenyl)furan-2-yl]-2-(3-nitrophenyl)prop-2-enenitrile
CID 3392732
(E)-3-[5-(2,4-dichloro-5-nitrophenyl)furan-2-yl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 126218861
(E)-3-[5-(2-bromo-4-nitrophenyl)furan-2-yl]-2-(4-iodophenyl)prop-2-enenitrile
CID 126375951
4-chloro-3-[5-[(E)-2-cyano-2-(4-nitrophenyl)ethenyl]furan-2-yl]benzoic acid
CID 126223440
2-(4-bromophenyl)-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]prop-2-enenitrile
CID 2978223
(E)-2-cyano-3-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]-N-(4-methoxyphenyl)prop-2-enamide
CID 1351792
2-(4-chlorophenyl)-3-[5-(2,5-dichlorophenyl)furan-2-yl]prop-2-enenitrile
CID 5168069

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-3-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]prop-2-enenitrile?
The IUPAC name of 2-(4-chlorophenyl)-3-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]prop-2-enenitrile (CID 2951729) is 2-(4-chlorophenyl)-3-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]prop-2-enenitrile.
What is the SMILES notation for 2-(4-chlorophenyl)-3-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]prop-2-enenitrile?
The canonical SMILES for 2-(4-chlorophenyl)-3-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]prop-2-enenitrile is COc1cc([N+](=O)[O-])ccc1-c1ccc(C=C(C#N)c2ccc(Cl)cc2)o1.
What is the InChIKey of 2-(4-chlorophenyl)-3-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]prop-2-enenitrile?
The InChIKey is NHTNPMQWLHHSOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClN2O4/c1-26-20-11-16(23(24)25)6-8-18(20)19-9-7-17(27-19)10-14(12-22)13-2-4-15(21)5-3-13/h2-11H,1H3.
What are the key properties of 2-(4-chlorophenyl)-3-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]prop-2-enenitrile?
2-(4-chlorophenyl)-3-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]prop-2-enenitrile has a molecular weight of 380.79 g/mol, XLogP of 5.58, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-3-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]prop-2-enenitrile is sourced from PubChem (CID 2951729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).