[11-(furan-3-yl)-2-methylundec-1-en-4,10-diyn-6-yl] 4-nitrobenzoate

C23H21NO5 — CID 166438118

IUPAC[11-(furan-3-yl)-2-methylundec-1-en-4,10-diyn-6-yl] 4-nitrobenzoate
SMILESC=C(C)CC#CC(CCCC#Cc1ccoc1)OC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H21NO5/c1-18(2)7-6-10-22(9-5-3-4-8-19-15-16-28-17-19)29-23(25)20-11-13-21(14-12-20)24(26)27/h11-17,22H,1,3,5,7,9H2,2H3
InChIKeyRHDSSLLNRSWBLP-UHFFFAOYSA-N
MW391.42 g/mol
LogP4.90
Rot. Bonds7

About [11-(furan-3-yl)-2-methylundec-1-en-4,10-diyn-6-yl] 4-nitrobenzoate

[11-(furan-3-yl)-2-methylundec-1-en-4,10-diyn-6-yl] 4-nitrobenzoate (PubChem CID 166438118) has the molecular formula C23H21NO5 and a molecular weight of 391.42 g/mol. Its IUPAC name is [11-(furan-3-yl)-2-methylundec-1-en-4,10-diyn-6-yl] 4-nitrobenzoate.

Molecular Properties

Compound Name[11-(furan-3-yl)-2-methylundec-1-en-4,10-diyn-6-yl] 4-nitrobenzoate
PubChem CID166438118
Molecular FormulaC23H21NO5
Molecular Weight391.42 g/mol
Exact Mass391.14
IUPAC Name[11-(furan-3-yl)-2-methylundec-1-en-4,10-diyn-6-yl] 4-nitrobenzoate
SMILESC=C(C)CC#CC(CCCC#Cc1ccoc1)OC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H21NO5/c1-18(2)7-6-10-22(9-5-3-4-8-19-15-16-28-17-19)29-23(25)20-11-13-21(14-12-20)24(26)27/h11-17,22H,1,3,5,7,9H2,2H3
InChIKeyRHDSSLLNRSWBLP-UHFFFAOYSA-N
XLogP4.90
TPSA82.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.42
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [11-(furan-3-yl)-2-methylundec-1-en-4,10-diyn-6-yl] 4-nitrobenzoate 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

[11-(4-tert-butylphenyl)-2-methylundec-1-en-4,10-diyn-6-yl] 4-nitrobenzoate
CID 166437069
[9-(acetyloxymethyl)-1-phenyldec-9-en-1,6-diyn-5-yl] 4-nitrobenzoate
CID 166437686
pentan-3-yl 4-nitrobenzoate
CID 91720901
butan-2-yl 4-nitrobenzoate
CID 591695
(2S)-2-(4-nitrobenzoyl)oxyhexanoic acid
CID 71382838
furan-3-yl 4-nitrobenzoate
CID 140815921
[(4S)-hept-1-en-4-yl] 4-nitrobenzoate
CID 10106809
(6-hydroxy-6-methylheptan-2-yl) 4-nitrobenzoate
CID 170788041
[(2S)-6-methylhept-5-en-2-yl] 4-nitrobenzoate
CID 165348555
(2-ethenylidene-1-phenylhexyl) 4-nitrobenzoate
CID 53236048
1-pyrazol-1-ylpropan-2-yl 4-nitrobenzoate
CID 71974723
1,1,1-trifluorooctan-2-yl 4-nitrobenzoate
CID 15219530

Frequently Asked Questions

What is the IUPAC name of [11-(furan-3-yl)-2-methylundec-1-en-4,10-diyn-6-yl] 4-nitrobenzoate?
The IUPAC name of [11-(furan-3-yl)-2-methylundec-1-en-4,10-diyn-6-yl] 4-nitrobenzoate (CID 166438118) is [11-(furan-3-yl)-2-methylundec-1-en-4,10-diyn-6-yl] 4-nitrobenzoate.
What is the SMILES notation for [11-(furan-3-yl)-2-methylundec-1-en-4,10-diyn-6-yl] 4-nitrobenzoate?
The canonical SMILES for [11-(furan-3-yl)-2-methylundec-1-en-4,10-diyn-6-yl] 4-nitrobenzoate is C=C(C)CC#CC(CCCC#Cc1ccoc1)OC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [11-(furan-3-yl)-2-methylundec-1-en-4,10-diyn-6-yl] 4-nitrobenzoate?
The InChIKey is RHDSSLLNRSWBLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO5/c1-18(2)7-6-10-22(9-5-3-4-8-19-15-16-28-17-19)29-23(25)20-11-13-21(14-12-20)24(26)27/h11-17,22H,1,3,5,7,9H2,2H3.
What are the key properties of [11-(furan-3-yl)-2-methylundec-1-en-4,10-diyn-6-yl] 4-nitrobenzoate?
[11-(furan-3-yl)-2-methylundec-1-en-4,10-diyn-6-yl] 4-nitrobenzoate has a molecular weight of 391.42 g/mol, XLogP of 4.90, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [11-(furan-3-yl)-2-methylundec-1-en-4,10-diyn-6-yl] 4-nitrobenzoate is sourced from PubChem (CID 166438118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).