decyl 4-[5-[(E)-2-cyano-3-decoxy-3-oxoprop-1-enyl]furan-2-yl]benzoate

C35H49NO5 — CID 6238287

IUPACdecyl 4-[5-[(E)-2-cyano-3-decoxy-3-oxoprop-1-enyl]furan-2-yl]benzoate
SMILESCCCCCCCCCCOC(=O)/C(C#N)=C/c1ccc(-c2ccc(C(=O)OCCCCCCCCCC)cc2)o1
InChIInChI=1S/C35H49NO5/c1-3-5-7-9-11-13-15-17-25-39-34(37)30-21-19-29(20-22-30)33-24-23-32(41-33)27-31(28-36)35(38)40-26-18-16-14-12-10-8-6-4-2/h19-24,27H,3-18,25-26H2,1-2H3/b31-27+
InChIKeyURBORYAYMWSVLN-TVKQRKNISA-N
MW563.78 g/mol
LogP9.83
Rot. Bonds22

About decyl 4-[5-[(E)-2-cyano-3-decoxy-3-oxoprop-1-enyl]furan-2-yl]benzoate

decyl 4-[5-[(E)-2-cyano-3-decoxy-3-oxoprop-1-enyl]furan-2-yl]benzoate (PubChem CID 6238287) has the molecular formula C35H49NO5 and a molecular weight of 563.78 g/mol. Its IUPAC name is decyl 4-[5-[(E)-2-cyano-3-decoxy-3-oxoprop-1-enyl]furan-2-yl]benzoate.

Molecular Properties

Compound Namedecyl 4-[5-[(E)-2-cyano-3-decoxy-3-oxoprop-1-enyl]furan-2-yl]benzoate
PubChem CID6238287
Molecular FormulaC35H49NO5
Molecular Weight563.78 g/mol
Exact Mass563.36
IUPAC Namedecyl 4-[5-[(E)-2-cyano-3-decoxy-3-oxoprop-1-enyl]furan-2-yl]benzoate
SMILESCCCCCCCCCCOC(=O)/C(C#N)=C/c1ccc(-c2ccc(C(=O)OCCCCCCCCCC)cc2)o1
InChIInChI=1S/C35H49NO5/c1-3-5-7-9-11-13-15-17-25-39-34(37)30-21-19-29(20-22-30)33-24-23-32(41-33)27-31(28-36)35(38)40-26-18-16-14-12-10-8-6-4-2/h19-24,27H,3-18,25-26H2,1-2H3/b31-27+
InChIKeyURBORYAYMWSVLN-TVKQRKNISA-N
XLogP9.83
TPSA89.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.78
LogP ≤ 59.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

Analyze decyl 4-[5-[(E)-2-cyano-3-decoxy-3-oxoprop-1-enyl]furan-2-yl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

butyl 4-[5-[(Z)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]furan-2-yl]benzoate
CID 6370746
heptyl 3-[5-(4-chlorophenyl)furan-2-yl]-2-cyanoprop-2-enoate
CID 5221844
ethyl 4-[5-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)furan-2-yl]benzoate
CID 3736481
butyl (E)-3-[5-(4-bromophenyl)furan-2-yl]-2-cyanoprop-2-enoate
CID 5292135
ethyl 4-[5-[(Z)-2-cyano-3-[2-(dimethylamino)ethoxy]-3-oxoprop-1-enyl]furan-2-yl]benzoate
CID 6999719
butyl 4-[5-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]furan-2-yl]benzoate
CID 126069717
ethyl 4-[5-[(1Z)-3-amino-2,4,4-tricyanobuta-1,3-dienyl]furan-2-yl]benzoate
CID 1085475
ethyl 4-[5-[(Z)-2-cyano-3-(3-ethoxypropylamino)-3-oxoprop-1-enyl]furan-2-yl]benzoate
CID 6384605
ethyl 4-[5-[(Z)-2-cyano-3-oxo-3-(propan-2-ylamino)prop-1-enyl]furan-2-yl]benzoate
CID 124661670
ethyl 4-[5-[(E)-2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]furan-2-yl]benzoate
CID 27128623
ethyl 4-[[(E)-2-cyano-3-[5-(4-methylphenyl)furan-2-yl]prop-2-enoyl]amino]benzoate
CID 6070067
hexadecyl 4-(4-hexadecoxycarbonylphenyl)benzoate
CID 3498087

Frequently Asked Questions

What is the IUPAC name of decyl 4-[5-[(E)-2-cyano-3-decoxy-3-oxoprop-1-enyl]furan-2-yl]benzoate?
The IUPAC name of decyl 4-[5-[(E)-2-cyano-3-decoxy-3-oxoprop-1-enyl]furan-2-yl]benzoate (CID 6238287) is decyl 4-[5-[(E)-2-cyano-3-decoxy-3-oxoprop-1-enyl]furan-2-yl]benzoate.
What is the SMILES notation for decyl 4-[5-[(E)-2-cyano-3-decoxy-3-oxoprop-1-enyl]furan-2-yl]benzoate?
The canonical SMILES for decyl 4-[5-[(E)-2-cyano-3-decoxy-3-oxoprop-1-enyl]furan-2-yl]benzoate is CCCCCCCCCCOC(=O)/C(C#N)=C/c1ccc(-c2ccc(C(=O)OCCCCCCCCCC)cc2)o1.
What is the InChIKey of decyl 4-[5-[(E)-2-cyano-3-decoxy-3-oxoprop-1-enyl]furan-2-yl]benzoate?
The InChIKey is URBORYAYMWSVLN-TVKQRKNISA-N. The full InChI is InChI=1S/C35H49NO5/c1-3-5-7-9-11-13-15-17-25-39-34(37)30-21-19-29(20-22-30)33-24-23-32(41-33)27-31(28-36)35(38)40-26-18-16-14-12-10-8-6-4-2/h19-24,27H,3-18,25-26H2,1-2H3/b31-27+.
What are the key properties of decyl 4-[5-[(E)-2-cyano-3-decoxy-3-oxoprop-1-enyl]furan-2-yl]benzoate?
decyl 4-[5-[(E)-2-cyano-3-decoxy-3-oxoprop-1-enyl]furan-2-yl]benzoate has a molecular weight of 563.78 g/mol, XLogP of 9.83, 22 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for decyl 4-[5-[(E)-2-cyano-3-decoxy-3-oxoprop-1-enyl]furan-2-yl]benzoate is sourced from PubChem (CID 6238287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).