3,5-dibutoxy-N-(4-cyano-7-oxocyclohepta-1,3,5-trien-1-yl)-4-dodecoxybenzamide

C35H50N2O5 — CID 102304538

IUPAC3,5-dibutoxy-N-(4-cyano-7-oxocyclohepta-1,3,5-trien-1-yl)-4-dodecoxybenzamide
SMILESCCCCCCCCCCCCOc1c(OCCCC)cc(C(=O)Nc2ccc(C#N)ccc2=O)cc1OCCCC
InChIInChI=1S/C35H50N2O5/c1-4-7-10-11-12-13-14-15-16-17-24-42-34-32(40-22-8-5-2)25-29(26-33(34)41-23-9-6-3)35(39)37-30-20-18-28(27-36)19-21-31(30)38/h18-21,25-26H,4-17,22-24H2,1-3H3,(H,37,38,39)
InChIKeyKCCDOOMRDBJHDB-UHFFFAOYSA-N
MW578.79 g/mol
LogP8.83
Rot. Bonds22

About 3,5-dibutoxy-N-(4-cyano-7-oxocyclohepta-1,3,5-trien-1-yl)-4-dodecoxybenzamide

3,5-dibutoxy-N-(4-cyano-7-oxocyclohepta-1,3,5-trien-1-yl)-4-dodecoxybenzamide (PubChem CID 102304538) has the molecular formula C35H50N2O5 and a molecular weight of 578.79 g/mol. Its IUPAC name is 3,5-dibutoxy-N-(4-cyano-7-oxocyclohepta-1,3,5-trien-1-yl)-4-dodecoxybenzamide.

Molecular Properties

Compound Name3,5-dibutoxy-N-(4-cyano-7-oxocyclohepta-1,3,5-trien-1-yl)-4-dodecoxybenzamide
PubChem CID102304538
Molecular FormulaC35H50N2O5
Molecular Weight578.79 g/mol
Exact Mass578.37
IUPAC Name3,5-dibutoxy-N-(4-cyano-7-oxocyclohepta-1,3,5-trien-1-yl)-4-dodecoxybenzamide
SMILESCCCCCCCCCCCCOc1c(OCCCC)cc(C(=O)Nc2ccc(C#N)ccc2=O)cc1OCCCC
InChIInChI=1S/C35H50N2O5/c1-4-7-10-11-12-13-14-15-16-17-24-42-34-32(40-22-8-5-2)25-29(26-33(34)41-23-9-6-3)35(39)37-30-20-18-28(27-36)19-21-31(30)38/h18-21,25-26H,4-17,22-24H2,1-3H3,(H,37,38,39)
InChIKeyKCCDOOMRDBJHDB-UHFFFAOYSA-N
XLogP8.83
TPSA97.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.79
LogP ≤ 58.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(4-cyano-7-oxocyclohepta-1,3,5-trien-1-yl)-4-tetradecoxybenzamide
CID 101164201
N-(4-cyanophenyl)-4-decoxybenzamide
CID 101059552
3,4,5-tridodecoxy-N-[4-[2-[4-[2-(4-sulfanylphenyl)ethynyl]phenyl]ethynyl]phenyl]benzamide
CID 132606320
3,4,5-trihexoxy-N-pyren-1-ylbenzamide
CID 102104907
N-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)-3,4,5-tridodecoxybenzamide
CID 102110736
N-(4-cyanophenyl)-3,4,5-triethoxybenzamide
CID 1129663
N-(3,5-diaminophenyl)-3,4-dihexadecoxy-5-pentadecoxybenzamide
CID 59397677
1-[(3,4,5-tris-decoxybenzoyl)amino]-3-[4-[[(3,4,5-tris-decoxybenzoyl)amino]carbamoylamino]phenyl]urea
CID 101135693
3,4,5-tridodecoxy-N-[3-[3-[(3,4,5-tridodecoxybenzoyl)amino]propylamino]propyl]benzamide
CID 102473799
[4-[(E)-3-(4-cyanophenyl)-3-oxoprop-1-enyl]phenyl] 3,4,5-tris-decoxybenzoate
CID 102404541
N-(3-cyanophenyl)-4-pentoxybenzamide
CID 4935007
4-[4-[4-(2,3,5,6,7-pentakis-decoxy-9,10-dioxoanthracen-1-yl)oxybutoxy]phenyl]benzonitrile
CID 102448963

Frequently Asked Questions

What is the IUPAC name of 3,5-dibutoxy-N-(4-cyano-7-oxocyclohepta-1,3,5-trien-1-yl)-4-dodecoxybenzamide?
The IUPAC name of 3,5-dibutoxy-N-(4-cyano-7-oxocyclohepta-1,3,5-trien-1-yl)-4-dodecoxybenzamide (CID 102304538) is 3,5-dibutoxy-N-(4-cyano-7-oxocyclohepta-1,3,5-trien-1-yl)-4-dodecoxybenzamide.
What is the SMILES notation for 3,5-dibutoxy-N-(4-cyano-7-oxocyclohepta-1,3,5-trien-1-yl)-4-dodecoxybenzamide?
The canonical SMILES for 3,5-dibutoxy-N-(4-cyano-7-oxocyclohepta-1,3,5-trien-1-yl)-4-dodecoxybenzamide is CCCCCCCCCCCCOc1c(OCCCC)cc(C(=O)Nc2ccc(C#N)ccc2=O)cc1OCCCC.
What is the InChIKey of 3,5-dibutoxy-N-(4-cyano-7-oxocyclohepta-1,3,5-trien-1-yl)-4-dodecoxybenzamide?
The InChIKey is KCCDOOMRDBJHDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H50N2O5/c1-4-7-10-11-12-13-14-15-16-17-24-42-34-32(40-22-8-5-2)25-29(26-33(34)41-23-9-6-3)35(39)37-30-20-18-28(27-36)19-21-31(30)38/h18-21,25-26H,4-17,22-24H2,1-3H3,(H,37,38,39).
What are the key properties of 3,5-dibutoxy-N-(4-cyano-7-oxocyclohepta-1,3,5-trien-1-yl)-4-dodecoxybenzamide?
3,5-dibutoxy-N-(4-cyano-7-oxocyclohepta-1,3,5-trien-1-yl)-4-dodecoxybenzamide has a molecular weight of 578.79 g/mol, XLogP of 8.83, 22 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dibutoxy-N-(4-cyano-7-oxocyclohepta-1,3,5-trien-1-yl)-4-dodecoxybenzamide is sourced from PubChem (CID 102304538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).