[4-(hexadecylamino)-7-oxocyclohepta-1,3,5-trien-1-yl] 4-octadecoxybenzoate

C48H79NO4 — CID 101121530

IUPAC[4-(hexadecylamino)-7-oxocyclohepta-1,3,5-trien-1-yl] 4-octadecoxybenzoate
SMILESCCCCCCCCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(NCCCCCCCCCCCCCCCC)ccc2=O)cc1
InChIInChI=1S/C48H79NO4/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-42-52-45-37-33-43(34-38-45)48(51)53-47-40-36-44(35-39-46(47)50)49-41-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h33-40,49H,3-32,41-42H2,1-2H3
InChIKeyQKCOINLDYFPSLE-UHFFFAOYSA-N
MW734.16 g/mol
LogP14.80
Rot. Bonds36

About [4-(hexadecylamino)-7-oxocyclohepta-1,3,5-trien-1-yl] 4-octadecoxybenzoate

[4-(hexadecylamino)-7-oxocyclohepta-1,3,5-trien-1-yl] 4-octadecoxybenzoate (PubChem CID 101121530) has the molecular formula C48H79NO4 and a molecular weight of 734.16 g/mol. Its IUPAC name is [4-(hexadecylamino)-7-oxocyclohepta-1,3,5-trien-1-yl] 4-octadecoxybenzoate.

Molecular Properties

Compound Name[4-(hexadecylamino)-7-oxocyclohepta-1,3,5-trien-1-yl] 4-octadecoxybenzoate
PubChem CID101121530
Molecular FormulaC48H79NO4
Molecular Weight734.16 g/mol
Exact Mass733.60
IUPAC Name[4-(hexadecylamino)-7-oxocyclohepta-1,3,5-trien-1-yl] 4-octadecoxybenzoate
SMILESCCCCCCCCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(NCCCCCCCCCCCCCCCC)ccc2=O)cc1
InChIInChI=1S/C48H79NO4/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-42-52-45-37-33-43(34-38-45)48(51)53-47-40-36-44(35-39-46(47)50)49-41-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h33-40,49H,3-32,41-42H2,1-2H3
InChIKeyQKCOINLDYFPSLE-UHFFFAOYSA-N
XLogP14.80
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds36
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.16
LogP ≤ 514.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

(4-hexoxy-7-oxocyclohepta-1,3,5-trien-1-yl) 4-(dodecylamino)benzoate
CID 101121539
(4-octoxy-7-oxocyclohepta-1,3,5-trien-1-yl) 4-(dodecylamino)benzoate
CID 101121540
[4-(octadecylamino)-7-oxocyclohepta-1,3,5-trien-1-yl] 4-butoxybenzoate
CID 101121533
(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
(2,3-difluoro-4-heptoxyphenyl) 4-hexoxybenzoate
CID 19103799
bis[4-(4-butoxybenzoyl)oxy-7-oxocyclohepta-1,3,5-trien-1-yl] octanedioate
CID 101359664
(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
[4-(4-octoxybenzoyl)oxyphenyl] 4-pentoxybenzoate
CID 100939275

Frequently Asked Questions

What is the IUPAC name of [4-(hexadecylamino)-7-oxocyclohepta-1,3,5-trien-1-yl] 4-octadecoxybenzoate?
The IUPAC name of [4-(hexadecylamino)-7-oxocyclohepta-1,3,5-trien-1-yl] 4-octadecoxybenzoate (CID 101121530) is [4-(hexadecylamino)-7-oxocyclohepta-1,3,5-trien-1-yl] 4-octadecoxybenzoate.
What is the SMILES notation for [4-(hexadecylamino)-7-oxocyclohepta-1,3,5-trien-1-yl] 4-octadecoxybenzoate?
The canonical SMILES for [4-(hexadecylamino)-7-oxocyclohepta-1,3,5-trien-1-yl] 4-octadecoxybenzoate is CCCCCCCCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(NCCCCCCCCCCCCCCCC)ccc2=O)cc1.
What is the InChIKey of [4-(hexadecylamino)-7-oxocyclohepta-1,3,5-trien-1-yl] 4-octadecoxybenzoate?
The InChIKey is QKCOINLDYFPSLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H79NO4/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-42-52-45-37-33-43(34-38-45)48(51)53-47-40-36-44(35-39-46(47)50)49-41-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h33-40,49H,3-32,41-42H2,1-2H3.
What are the key properties of [4-(hexadecylamino)-7-oxocyclohepta-1,3,5-trien-1-yl] 4-octadecoxybenzoate?
[4-(hexadecylamino)-7-oxocyclohepta-1,3,5-trien-1-yl] 4-octadecoxybenzoate has a molecular weight of 734.16 g/mol, XLogP of 14.80, 36 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(hexadecylamino)-7-oxocyclohepta-1,3,5-trien-1-yl] 4-octadecoxybenzoate is sourced from PubChem (CID 101121530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).