[4-[(4-decoxybenzoyl)amino]-7-oxocyclohepta-1,3,5-trien-1-yl] 4-decoxybenzoate

C41H55NO6 — CID 102572532

IUPAC[4-[(4-decoxybenzoyl)amino]-7-oxocyclohepta-1,3,5-trien-1-yl] 4-decoxybenzoate
SMILESCCCCCCCCCCOc1ccc(C(=O)Nc2ccc(OC(=O)c3ccc(OCCCCCCCCCC)cc3)c(=O)cc2)cc1
InChIInChI=1S/C41H55NO6/c1-3-5-7-9-11-13-15-17-31-46-36-25-19-33(20-26-36)40(44)42-35-23-29-38(43)39(30-24-35)48-41(45)34-21-27-37(28-22-34)47-32-18-16-14-12-10-8-6-4-2/h19-30H,3-18,31-32H2,1-2H3,(H,42,44)
InChIKeyGVRCUGBBGPRYSE-UHFFFAOYSA-N
MW657.89 g/mol
LogP10.56
Rot. Bonds24

About [4-[(4-decoxybenzoyl)amino]-7-oxocyclohepta-1,3,5-trien-1-yl] 4-decoxybenzoate

[4-[(4-decoxybenzoyl)amino]-7-oxocyclohepta-1,3,5-trien-1-yl] 4-decoxybenzoate (PubChem CID 102572532) has the molecular formula C41H55NO6 and a molecular weight of 657.89 g/mol. Its IUPAC name is [4-[(4-decoxybenzoyl)amino]-7-oxocyclohepta-1,3,5-trien-1-yl] 4-decoxybenzoate.

Molecular Properties

Compound Name[4-[(4-decoxybenzoyl)amino]-7-oxocyclohepta-1,3,5-trien-1-yl] 4-decoxybenzoate
PubChem CID102572532
Molecular FormulaC41H55NO6
Molecular Weight657.89 g/mol
Exact Mass657.40
IUPAC Name[4-[(4-decoxybenzoyl)amino]-7-oxocyclohepta-1,3,5-trien-1-yl] 4-decoxybenzoate
SMILESCCCCCCCCCCOc1ccc(C(=O)Nc2ccc(OC(=O)c3ccc(OCCCCCCCCCC)cc3)c(=O)cc2)cc1
InChIInChI=1S/C41H55NO6/c1-3-5-7-9-11-13-15-17-31-46-36-25-19-33(20-26-36)40(44)42-35-23-29-38(43)39(30-24-35)48-41(45)34-21-27-37(28-22-34)47-32-18-16-14-12-10-8-6-4-2/h19-30H,3-18,31-32H2,1-2H3,(H,42,44)
InChIKeyGVRCUGBBGPRYSE-UHFFFAOYSA-N
XLogP10.56
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.89
LogP ≤ 510.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [4-[(4-decoxybenzoyl)amino]-7-oxocyclohepta-1,3,5-trien-1-yl] 4-decoxybenzoate with MolForge

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Related Compounds

(4-dodecoxy-7-oxocyclohepta-1,3,5-trien-1-yl) 4-dodecoxybenzoate
CID 14342883
[4-(hexadecylamino)-7-oxocyclohepta-1,3,5-trien-1-yl] 4-octadecoxybenzoate
CID 101121530
(4-octoxy-7-oxocyclohepta-1,3,5-trien-1-yl) 4-(dodecylamino)benzoate
CID 101121540
(4-hexoxy-7-oxocyclohepta-1,3,5-trien-1-yl) 4-(dodecylamino)benzoate
CID 101121539
[4-(octadecylamino)-7-oxocyclohepta-1,3,5-trien-1-yl] 4-butoxybenzoate
CID 101121533
pentyl 4-[(4-hexoxybenzoyl)amino]benzoate
CID 19170775
(4-octoxy-7-oxocyclohepta-1,3,5-trien-1-yl) 4-[[4-(4-octoxy-7-oxocyclohepta-1,3,5-trien-1-yl)oxycarbonylphenyl]diazenyl]benzoate
CID 102212815
N-(4-methoxyphenyl)-4-octoxybenzamide
CID 71343101
N-(4-cyanophenyl)-4-decoxybenzamide
CID 101059552
3-bromo-N-(4-heptoxyphenyl)-4-hexoxybenzamide
CID 4959571
4-[(4-heptoxybenzoyl)amino]-N-propylbenzamide
CID 17218814
N-(4-iodophenyl)-4-pentoxybenzamide
CID 4935000

Frequently Asked Questions

What is the IUPAC name of [4-[(4-decoxybenzoyl)amino]-7-oxocyclohepta-1,3,5-trien-1-yl] 4-decoxybenzoate?
The IUPAC name of [4-[(4-decoxybenzoyl)amino]-7-oxocyclohepta-1,3,5-trien-1-yl] 4-decoxybenzoate (CID 102572532) is [4-[(4-decoxybenzoyl)amino]-7-oxocyclohepta-1,3,5-trien-1-yl] 4-decoxybenzoate.
What is the SMILES notation for [4-[(4-decoxybenzoyl)amino]-7-oxocyclohepta-1,3,5-trien-1-yl] 4-decoxybenzoate?
The canonical SMILES for [4-[(4-decoxybenzoyl)amino]-7-oxocyclohepta-1,3,5-trien-1-yl] 4-decoxybenzoate is CCCCCCCCCCOc1ccc(C(=O)Nc2ccc(OC(=O)c3ccc(OCCCCCCCCCC)cc3)c(=O)cc2)cc1.
What is the InChIKey of [4-[(4-decoxybenzoyl)amino]-7-oxocyclohepta-1,3,5-trien-1-yl] 4-decoxybenzoate?
The InChIKey is GVRCUGBBGPRYSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H55NO6/c1-3-5-7-9-11-13-15-17-31-46-36-25-19-33(20-26-36)40(44)42-35-23-29-38(43)39(30-24-35)48-41(45)34-21-27-37(28-22-34)47-32-18-16-14-12-10-8-6-4-2/h19-30H,3-18,31-32H2,1-2H3,(H,42,44).
What are the key properties of [4-[(4-decoxybenzoyl)amino]-7-oxocyclohepta-1,3,5-trien-1-yl] 4-decoxybenzoate?
[4-[(4-decoxybenzoyl)amino]-7-oxocyclohepta-1,3,5-trien-1-yl] 4-decoxybenzoate has a molecular weight of 657.89 g/mol, XLogP of 10.56, 24 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-decoxybenzoyl)amino]-7-oxocyclohepta-1,3,5-trien-1-yl] 4-decoxybenzoate is sourced from PubChem (CID 102572532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).