heptyl 3-[5-(4-chlorophenyl)furan-2-yl]-2-cyanoprop-2-enoate

C21H22ClNO3 — CID 5221844

IUPACheptyl 3-[5-(4-chlorophenyl)furan-2-yl]-2-cyanoprop-2-enoate
SMILESCCCCCCCOC(=O)C(C#N)=Cc1ccc(-c2ccc(Cl)cc2)o1
InChIInChI=1S/C21H22ClNO3/c1-2-3-4-5-6-13-25-21(24)17(15-23)14-19-11-12-20(26-19)16-7-9-18(22)10-8-16/h7-12,14H,2-6,13H2,1H3
InChIKeyPNRPGRWCWIUSGH-UHFFFAOYSA-N
MW371.86 g/mol
LogP6.02
Rot. Bonds9

About heptyl 3-[5-(4-chlorophenyl)furan-2-yl]-2-cyanoprop-2-enoate

heptyl 3-[5-(4-chlorophenyl)furan-2-yl]-2-cyanoprop-2-enoate (PubChem CID 5221844) has the molecular formula C21H22ClNO3 and a molecular weight of 371.86 g/mol. Its IUPAC name is heptyl 3-[5-(4-chlorophenyl)furan-2-yl]-2-cyanoprop-2-enoate.

Molecular Properties

Compound Nameheptyl 3-[5-(4-chlorophenyl)furan-2-yl]-2-cyanoprop-2-enoate
PubChem CID5221844
Molecular FormulaC21H22ClNO3
Molecular Weight371.86 g/mol
Exact Mass371.13
IUPAC Nameheptyl 3-[5-(4-chlorophenyl)furan-2-yl]-2-cyanoprop-2-enoate
SMILESCCCCCCCOC(=O)C(C#N)=Cc1ccc(-c2ccc(Cl)cc2)o1
InChIInChI=1S/C21H22ClNO3/c1-2-3-4-5-6-13-25-21(24)17(15-23)14-19-11-12-20(26-19)16-7-9-18(22)10-8-16/h7-12,14H,2-6,13H2,1H3
InChIKeyPNRPGRWCWIUSGH-UHFFFAOYSA-N
XLogP6.02
TPSA63.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.86
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

decyl 4-[5-[(E)-2-cyano-3-decoxy-3-oxoprop-1-enyl]furan-2-yl]benzoate
CID 6238287
butyl (E)-3-[5-(4-bromophenyl)furan-2-yl]-2-cyanoprop-2-enoate
CID 5292135
butyl 4-[5-[(Z)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]furan-2-yl]benzoate
CID 6370746
butyl 4-[5-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]furan-2-yl]benzoate
CID 126069717
(Z)-3-[5-(4-chlorophenyl)furan-2-yl]-2-cyano-N-ethylprop-2-enamide
CID 34314256
ethyl 4-[5-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)furan-2-yl]benzoate
CID 3736481
ethyl 4-[5-[(Z)-2-cyano-3-[2-(dimethylamino)ethoxy]-3-oxoprop-1-enyl]furan-2-yl]benzoate
CID 6999719
propyl 2-cyano-3-(5-methylfuran-2-yl)prop-2-enoate
CID 72595600
ethyl 4-[5-[(1Z)-3-amino-2,4,4-tricyanobuta-1,3-dienyl]furan-2-yl]benzoate
CID 1085475
ethyl (E)-3-[5-[4-(acetylsulfamoyl)phenyl]furan-2-yl]-2-cyanoprop-2-enoate
CID 1273104
(Z)-3-[5-(4-chlorophenyl)furan-2-yl]-2-cyano-N-(2-ethoxyphenyl)prop-2-enamide
CID 40507556
dodecyl 2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 54088952

Frequently Asked Questions

What is the IUPAC name of heptyl 3-[5-(4-chlorophenyl)furan-2-yl]-2-cyanoprop-2-enoate?
The IUPAC name of heptyl 3-[5-(4-chlorophenyl)furan-2-yl]-2-cyanoprop-2-enoate (CID 5221844) is heptyl 3-[5-(4-chlorophenyl)furan-2-yl]-2-cyanoprop-2-enoate.
What is the SMILES notation for heptyl 3-[5-(4-chlorophenyl)furan-2-yl]-2-cyanoprop-2-enoate?
The canonical SMILES for heptyl 3-[5-(4-chlorophenyl)furan-2-yl]-2-cyanoprop-2-enoate is CCCCCCCOC(=O)C(C#N)=Cc1ccc(-c2ccc(Cl)cc2)o1.
What is the InChIKey of heptyl 3-[5-(4-chlorophenyl)furan-2-yl]-2-cyanoprop-2-enoate?
The InChIKey is PNRPGRWCWIUSGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClNO3/c1-2-3-4-5-6-13-25-21(24)17(15-23)14-19-11-12-20(26-19)16-7-9-18(22)10-8-16/h7-12,14H,2-6,13H2,1H3.
What are the key properties of heptyl 3-[5-(4-chlorophenyl)furan-2-yl]-2-cyanoprop-2-enoate?
heptyl 3-[5-(4-chlorophenyl)furan-2-yl]-2-cyanoprop-2-enoate has a molecular weight of 371.86 g/mol, XLogP of 6.02, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl 3-[5-(4-chlorophenyl)furan-2-yl]-2-cyanoprop-2-enoate is sourced from PubChem (CID 5221844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).