[1-(2-heptoxynaphthalen-1-yl)naphthalen-2-yl] 4-oxo-4-phenylbutanoate

C37H36O4 — CID 10578462

IUPAC[1-(2-heptoxynaphthalen-1-yl)naphthalen-2-yl] 4-oxo-4-phenylbutanoate
SMILESCCCCCCCOc1ccc2ccccc2c1-c1c(OC(=O)CCC(=O)c2ccccc2)ccc2ccccc12
InChIInChI=1S/C37H36O4/c1-2-3-4-5-13-26-40-33-23-20-27-14-9-11-18-30(27)36(33)37-31-19-12-10-15-28(31)21-24-34(37)41-35(39)25-22-32(38)29-16-7-6-8-17-29/h6-12,14-21,23-24H,2-5,13,22,25-26H2,1H3
InChIKeyUMXUBWVEPOLXFZ-UHFFFAOYSA-N
MW544.69 g/mol
LogP9.58
Rot. Bonds13

About [1-(2-heptoxynaphthalen-1-yl)naphthalen-2-yl] 4-oxo-4-phenylbutanoate

[1-(2-heptoxynaphthalen-1-yl)naphthalen-2-yl] 4-oxo-4-phenylbutanoate (PubChem CID 10578462) has the molecular formula C37H36O4 and a molecular weight of 544.69 g/mol. Its IUPAC name is [1-(2-heptoxynaphthalen-1-yl)naphthalen-2-yl] 4-oxo-4-phenylbutanoate.

Molecular Properties

Compound Name[1-(2-heptoxynaphthalen-1-yl)naphthalen-2-yl] 4-oxo-4-phenylbutanoate
PubChem CID10578462
Molecular FormulaC37H36O4
Molecular Weight544.69 g/mol
Exact Mass544.26
IUPAC Name[1-(2-heptoxynaphthalen-1-yl)naphthalen-2-yl] 4-oxo-4-phenylbutanoate
SMILESCCCCCCCOc1ccc2ccccc2c1-c1c(OC(=O)CCC(=O)c2ccccc2)ccc2ccccc12
InChIInChI=1S/C37H36O4/c1-2-3-4-5-13-26-40-33-23-20-27-14-9-11-18-30(27)36(33)37-31-19-12-10-15-28(31)21-24-34(37)41-35(39)25-22-32(38)29-16-7-6-8-17-29/h6-12,14-21,23-24H,2-5,13,22,25-26H2,1H3
InChIKeyUMXUBWVEPOLXFZ-UHFFFAOYSA-N
XLogP9.58
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.69
LogP ≤ 59.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [1-(2-heptoxynaphthalen-1-yl)naphthalen-2-yl] 4-oxo-4-phenylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1-[2-[3-[2-(2-methylpropoxy)ethoxy]propoxy]naphthalen-1-yl]naphthalen-2-yl] 4-oxo-4-phenylbutanoate
CID 10698895
[1-(2-butanoyloxynaphthalen-1-yl)naphthalen-2-yl] butanoate
CID 11004443
(4-octoxyphenyl) 4-octoxy-2-[7-[1-[2-[7-[5-octoxy-2-(4-octoxyphenoxy)carbonylphenoxy]-7-oxoheptoxy]naphthalen-1-yl]naphthalen-2-yl]oxyheptanoyloxy]benzoate
CID 102420063
hexyl 4-oxo-4-phenylbutanoate
CID 12510433
1-(2-pentoxynaphthalen-1-yl)naphthalen-2-ol
CID 58560218
3-heptoxy-1-phenylpropan-1-one
CID 116692052
2-(2-hexoxynaphthalen-1-yl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 20984783
methyl 2-decoxynaphthalene-1-carboxylate
CID 118870325
10-O-naphthalen-1-yl 1-O-pentyl decanedioate
CID 91718885
2-amino-3-(2-hexoxynaphthalen-1-yl)propanoic acid
CID 54846808
1-phenylheptadecan-1-one
CID 577626
(2-heptanoyloxy-3-octoxyphenyl) heptanoate
CID 90024985

Frequently Asked Questions

What is the IUPAC name of [1-(2-heptoxynaphthalen-1-yl)naphthalen-2-yl] 4-oxo-4-phenylbutanoate?
The IUPAC name of [1-(2-heptoxynaphthalen-1-yl)naphthalen-2-yl] 4-oxo-4-phenylbutanoate (CID 10578462) is [1-(2-heptoxynaphthalen-1-yl)naphthalen-2-yl] 4-oxo-4-phenylbutanoate.
What is the SMILES notation for [1-(2-heptoxynaphthalen-1-yl)naphthalen-2-yl] 4-oxo-4-phenylbutanoate?
The canonical SMILES for [1-(2-heptoxynaphthalen-1-yl)naphthalen-2-yl] 4-oxo-4-phenylbutanoate is CCCCCCCOc1ccc2ccccc2c1-c1c(OC(=O)CCC(=O)c2ccccc2)ccc2ccccc12.
What is the InChIKey of [1-(2-heptoxynaphthalen-1-yl)naphthalen-2-yl] 4-oxo-4-phenylbutanoate?
The InChIKey is UMXUBWVEPOLXFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36O4/c1-2-3-4-5-13-26-40-33-23-20-27-14-9-11-18-30(27)36(33)37-31-19-12-10-15-28(31)21-24-34(37)41-35(39)25-22-32(38)29-16-7-6-8-17-29/h6-12,14-21,23-24H,2-5,13,22,25-26H2,1H3.
What are the key properties of [1-(2-heptoxynaphthalen-1-yl)naphthalen-2-yl] 4-oxo-4-phenylbutanoate?
[1-(2-heptoxynaphthalen-1-yl)naphthalen-2-yl] 4-oxo-4-phenylbutanoate has a molecular weight of 544.69 g/mol, XLogP of 9.58, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-heptoxynaphthalen-1-yl)naphthalen-2-yl] 4-oxo-4-phenylbutanoate is sourced from PubChem (CID 10578462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).