[4-(octadecylamino)-7-oxocyclohepta-1,3,5-trien-1-yl] 4-butoxybenzoate

C36H55NO4 — CID 101121533

IUPAC[4-(octadecylamino)-7-oxocyclohepta-1,3,5-trien-1-yl] 4-butoxybenzoate
SMILESCCCCCCCCCCCCCCCCCCNc1ccc(OC(=O)c2ccc(OCCCC)cc2)c(=O)cc1
InChIInChI=1S/C36H55NO4/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-29-37-32-23-27-34(38)35(28-24-32)41-36(39)31-21-25-33(26-22-31)40-30-6-4-2/h21-28,37H,3-20,29-30H2,1-2H3
InChIKeyCLINAZWTINVYIK-UHFFFAOYSA-N
MW565.84 g/mol
LogP10.12
Rot. Bonds24

About [4-(octadecylamino)-7-oxocyclohepta-1,3,5-trien-1-yl] 4-butoxybenzoate

[4-(octadecylamino)-7-oxocyclohepta-1,3,5-trien-1-yl] 4-butoxybenzoate (PubChem CID 101121533) has the molecular formula C36H55NO4 and a molecular weight of 565.84 g/mol. Its IUPAC name is [4-(octadecylamino)-7-oxocyclohepta-1,3,5-trien-1-yl] 4-butoxybenzoate.

Molecular Properties

Compound Name[4-(octadecylamino)-7-oxocyclohepta-1,3,5-trien-1-yl] 4-butoxybenzoate
PubChem CID101121533
Molecular FormulaC36H55NO4
Molecular Weight565.84 g/mol
Exact Mass565.41
IUPAC Name[4-(octadecylamino)-7-oxocyclohepta-1,3,5-trien-1-yl] 4-butoxybenzoate
SMILESCCCCCCCCCCCCCCCCCCNc1ccc(OC(=O)c2ccc(OCCCC)cc2)c(=O)cc1
InChIInChI=1S/C36H55NO4/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-29-37-32-23-27-34(38)35(28-24-32)41-36(39)31-21-25-33(26-22-31)40-30-6-4-2/h21-28,37H,3-20,29-30H2,1-2H3
InChIKeyCLINAZWTINVYIK-UHFFFAOYSA-N
XLogP10.12
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds24
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.84
LogP ≤ 510.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [4-(octadecylamino)-7-oxocyclohepta-1,3,5-trien-1-yl] 4-butoxybenzoate with MolForge

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Related Compounds

(4-hexoxy-7-oxocyclohepta-1,3,5-trien-1-yl) 4-(dodecylamino)benzoate
CID 101121539
[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-dodecoxy-7-oxocyclohepta-1,3,5-trien-1-yl) 4-dodecoxybenzoate
CID 14342883
[4-[(4-decoxybenzoyl)amino]-7-oxocyclohepta-1,3,5-trien-1-yl] 4-decoxybenzoate
CID 102572532
(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
bis[4-(4-butoxybenzoyl)oxy-7-oxocyclohepta-1,3,5-trien-1-yl] octanedioate
CID 101359664
(2,3-difluoro-4-heptoxyphenyl) 4-hexoxybenzoate
CID 19103799
3-[4-(hexylamino)phenoxy]propanamide
CID 43676527
(4-decoxyphenyl) 4-[7-[4-(4-decoxyphenoxy)carbonylphenoxy]heptoxy]benzoate
CID 102342037
[4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate
CID 101367520
(4-heptoxyphenyl) 4-heptoxybenzoate
CID 71365288

Frequently Asked Questions

What is the IUPAC name of [4-(octadecylamino)-7-oxocyclohepta-1,3,5-trien-1-yl] 4-butoxybenzoate?
The IUPAC name of [4-(octadecylamino)-7-oxocyclohepta-1,3,5-trien-1-yl] 4-butoxybenzoate (CID 101121533) is [4-(octadecylamino)-7-oxocyclohepta-1,3,5-trien-1-yl] 4-butoxybenzoate.
What is the SMILES notation for [4-(octadecylamino)-7-oxocyclohepta-1,3,5-trien-1-yl] 4-butoxybenzoate?
The canonical SMILES for [4-(octadecylamino)-7-oxocyclohepta-1,3,5-trien-1-yl] 4-butoxybenzoate is CCCCCCCCCCCCCCCCCCNc1ccc(OC(=O)c2ccc(OCCCC)cc2)c(=O)cc1.
What is the InChIKey of [4-(octadecylamino)-7-oxocyclohepta-1,3,5-trien-1-yl] 4-butoxybenzoate?
The InChIKey is CLINAZWTINVYIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H55NO4/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-29-37-32-23-27-34(38)35(28-24-32)41-36(39)31-21-25-33(26-22-31)40-30-6-4-2/h21-28,37H,3-20,29-30H2,1-2H3.
What are the key properties of [4-(octadecylamino)-7-oxocyclohepta-1,3,5-trien-1-yl] 4-butoxybenzoate?
[4-(octadecylamino)-7-oxocyclohepta-1,3,5-trien-1-yl] 4-butoxybenzoate has a molecular weight of 565.84 g/mol, XLogP of 10.12, 24 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(octadecylamino)-7-oxocyclohepta-1,3,5-trien-1-yl] 4-butoxybenzoate is sourced from PubChem (CID 101121533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).