(4-octoxy-7-oxocyclohepta-1,3,5-trien-1-yl) 4-(dodecylamino)benzoate

C34H51NO4 — CID 101121540

IUPAC(4-octoxy-7-oxocyclohepta-1,3,5-trien-1-yl) 4-(dodecylamino)benzoate
SMILESCCCCCCCCCCCCNc1ccc(C(=O)Oc2ccc(OCCCCCCCC)ccc2=O)cc1
InChIInChI=1S/C34H51NO4/c1-3-5-7-9-11-12-13-14-15-17-27-35-30-21-19-29(20-22-30)34(37)39-33-26-24-31(23-25-32(33)36)38-28-18-16-10-8-6-4-2/h19-26,35H,3-18,27-28H2,1-2H3
InChIKeyLVHNRXLCZBAQGZ-UHFFFAOYSA-N
MW537.79 g/mol
LogP9.34
Rot. Bonds22

About (4-octoxy-7-oxocyclohepta-1,3,5-trien-1-yl) 4-(dodecylamino)benzoate

(4-octoxy-7-oxocyclohepta-1,3,5-trien-1-yl) 4-(dodecylamino)benzoate (PubChem CID 101121540) has the molecular formula C34H51NO4 and a molecular weight of 537.79 g/mol. Its IUPAC name is (4-octoxy-7-oxocyclohepta-1,3,5-trien-1-yl) 4-(dodecylamino)benzoate.

Molecular Properties

Compound Name(4-octoxy-7-oxocyclohepta-1,3,5-trien-1-yl) 4-(dodecylamino)benzoate
PubChem CID101121540
Molecular FormulaC34H51NO4
Molecular Weight537.79 g/mol
Exact Mass537.38
IUPAC Name(4-octoxy-7-oxocyclohepta-1,3,5-trien-1-yl) 4-(dodecylamino)benzoate
SMILESCCCCCCCCCCCCNc1ccc(C(=O)Oc2ccc(OCCCCCCCC)ccc2=O)cc1
InChIInChI=1S/C34H51NO4/c1-3-5-7-9-11-12-13-14-15-17-27-35-30-21-19-29(20-22-30)34(37)39-33-26-24-31(23-25-32(33)36)38-28-18-16-10-8-6-4-2/h19-26,35H,3-18,27-28H2,1-2H3
InChIKeyLVHNRXLCZBAQGZ-UHFFFAOYSA-N
XLogP9.34
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.79
LogP ≤ 59.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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-(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-octoxy-7-oxocyclohepta-1,3,5-trien-1-yl) 4-(dodecylamino)benzoate?
The IUPAC name of (4-octoxy-7-oxocyclohepta-1,3,5-trien-1-yl) 4-(dodecylamino)benzoate (CID 101121540) is (4-octoxy-7-oxocyclohepta-1,3,5-trien-1-yl) 4-(dodecylamino)benzoate.
What is the SMILES notation for (4-octoxy-7-oxocyclohepta-1,3,5-trien-1-yl) 4-(dodecylamino)benzoate?
The canonical SMILES for (4-octoxy-7-oxocyclohepta-1,3,5-trien-1-yl) 4-(dodecylamino)benzoate is CCCCCCCCCCCCNc1ccc(C(=O)Oc2ccc(OCCCCCCCC)ccc2=O)cc1.
What is the InChIKey of (4-octoxy-7-oxocyclohepta-1,3,5-trien-1-yl) 4-(dodecylamino)benzoate?
The InChIKey is LVHNRXLCZBAQGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H51NO4/c1-3-5-7-9-11-12-13-14-15-17-27-35-30-21-19-29(20-22-30)34(37)39-33-26-24-31(23-25-32(33)36)38-28-18-16-10-8-6-4-2/h19-26,35H,3-18,27-28H2,1-2H3.
What are the key properties of (4-octoxy-7-oxocyclohepta-1,3,5-trien-1-yl) 4-(dodecylamino)benzoate?
(4-octoxy-7-oxocyclohepta-1,3,5-trien-1-yl) 4-(dodecylamino)benzoate has a molecular weight of 537.79 g/mol, XLogP of 9.34, 22 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-octoxy-7-oxocyclohepta-1,3,5-trien-1-yl) 4-(dodecylamino)benzoate is sourced from PubChem (CID 101121540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).