(Z)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-2-(3,4-dimethoxyphenyl)prop-2-enenitrile

C21H15Cl2NO3 — CID 21206013

IUPAC(Z)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-2-(3,4-dimethoxyphenyl)prop-2-enenitrile
SMILESCOc1ccc(/C(C#N)=C/c2ccc(-c3ccc(Cl)cc3Cl)o2)cc1OC
InChIInChI=1S/C21H15Cl2NO3/c1-25-20-7-3-13(10-21(20)26-2)14(12-24)9-16-5-8-19(27-16)17-6-4-15(22)11-18(17)23/h3-11H,1-2H3/b14-9+
InChIKeyCBFVDAPWBHIDRN-NTEUORMPSA-N
MW400.26 g/mol
LogP6.33
Rot. Bonds5

About (Z)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-2-(3,4-dimethoxyphenyl)prop-2-enenitrile

(Z)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-2-(3,4-dimethoxyphenyl)prop-2-enenitrile (PubChem CID 21206013) has the molecular formula C21H15Cl2NO3 and a molecular weight of 400.26 g/mol. Its IUPAC name is (Z)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-2-(3,4-dimethoxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-2-(3,4-dimethoxyphenyl)prop-2-enenitrile
PubChem CID21206013
Molecular FormulaC21H15Cl2NO3
Molecular Weight400.26 g/mol
Exact Mass399.04
IUPAC Name(Z)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-2-(3,4-dimethoxyphenyl)prop-2-enenitrile
SMILESCOc1ccc(/C(C#N)=C/c2ccc(-c3ccc(Cl)cc3Cl)o2)cc1OC
InChIInChI=1S/C21H15Cl2NO3/c1-25-20-7-3-13(10-21(20)26-2)14(12-24)9-16-5-8-19(27-16)17-6-4-15(22)11-18(17)23/h3-11H,1-2H3/b14-9+
InChIKeyCBFVDAPWBHIDRN-NTEUORMPSA-N
XLogP6.33
TPSA55.39 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.26
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(5-bromofuran-2-yl)-2-(3,4-dimethoxyphenyl)prop-2-enenitrile
CID 67228375
2-(4-chlorophenyl)-3-[5-(2,5-dichlorophenyl)furan-2-yl]prop-2-enenitrile
CID 5168069
2-(4-chlorophenyl)-3-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]prop-2-enenitrile
CID 2951729
3-[5-(3-aminophenyl)furan-2-yl]-2-(3,4-dimethoxyphenyl)prop-2-enenitrile
CID 67226971
(Z)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-2-(2-fluorophenyl)prop-2-enenitrile
CID 6071636
(3E)-2-amino-4-[5-(2,4-dichlorophenyl)furan-2-yl]buta-1,3-diene-1,1,3-tricarbonitrile
CID 1154587
2-cyano-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enethioamide
CID 2979672
(Z)-2-(3,4-dimethoxyphenyl)-3-[5-(4-methylpiperazin-1-yl)furan-2-yl]prop-2-enenitrile
CID 11965496
3-[5-(5-chloro-2-methylphenyl)furan-2-yl]-2-(4-fluorophenyl)prop-2-enenitrile
CID 2967435
(Z)-2-(3,4-dimethoxyphenyl)-3-(furan-2-yl)prop-2-enenitrile
CID 6299125
dimethyl 2-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]propanedioate
CID 24780934
2-(4-chlorophenyl)-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enenitrile
CID 2867146

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-2-(3,4-dimethoxyphenyl)prop-2-enenitrile?
The IUPAC name of (Z)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-2-(3,4-dimethoxyphenyl)prop-2-enenitrile (CID 21206013) is (Z)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-2-(3,4-dimethoxyphenyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-2-(3,4-dimethoxyphenyl)prop-2-enenitrile?
The canonical SMILES for (Z)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-2-(3,4-dimethoxyphenyl)prop-2-enenitrile is COc1ccc(/C(C#N)=C/c2ccc(-c3ccc(Cl)cc3Cl)o2)cc1OC.
What is the InChIKey of (Z)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-2-(3,4-dimethoxyphenyl)prop-2-enenitrile?
The InChIKey is CBFVDAPWBHIDRN-NTEUORMPSA-N. The full InChI is InChI=1S/C21H15Cl2NO3/c1-25-20-7-3-13(10-21(20)26-2)14(12-24)9-16-5-8-19(27-16)17-6-4-15(22)11-18(17)23/h3-11H,1-2H3/b14-9+.
What are the key properties of (Z)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-2-(3,4-dimethoxyphenyl)prop-2-enenitrile?
(Z)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-2-(3,4-dimethoxyphenyl)prop-2-enenitrile has a molecular weight of 400.26 g/mol, XLogP of 6.33, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-2-(3,4-dimethoxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 21206013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).