hexyl 7-(7-hexoxycarbonyl-6-hydroxynaphthalen-2-yl)-3-hydroxynaphthalene-2-carboxylate

C34H38O6 — CID 16754298

IUPAChexyl 7-(7-hexoxycarbonyl-6-hydroxynaphthalen-2-yl)-3-hydroxynaphthalene-2-carboxylate
SMILESCCCCCCOC(=O)c1cc2cc(-c3ccc4cc(O)c(C(=O)OCCCCCC)cc4c3)ccc2cc1O
InChIInChI=1S/C34H38O6/c1-3-5-7-9-15-39-33(37)29-19-27-17-23(11-13-25(27)21-31(29)35)24-12-14-26-22-32(36)30(20-28(26)18-24)34(38)40-16-10-8-6-4-2/h11-14,17-22,35-36H,3-10,15-16H2,1-2H3
InChIKeyXVGAYFPFQAPWRS-UHFFFAOYSA-N
MW542.67 g/mol
LogP8.55
Rot. Bonds13

About hexyl 7-(7-hexoxycarbonyl-6-hydroxynaphthalen-2-yl)-3-hydroxynaphthalene-2-carboxylate

hexyl 7-(7-hexoxycarbonyl-6-hydroxynaphthalen-2-yl)-3-hydroxynaphthalene-2-carboxylate (PubChem CID 16754298) has the molecular formula C34H38O6 and a molecular weight of 542.67 g/mol. Its IUPAC name is hexyl 7-(7-hexoxycarbonyl-6-hydroxynaphthalen-2-yl)-3-hydroxynaphthalene-2-carboxylate.

Molecular Properties

Compound Namehexyl 7-(7-hexoxycarbonyl-6-hydroxynaphthalen-2-yl)-3-hydroxynaphthalene-2-carboxylate
PubChem CID16754298
Molecular FormulaC34H38O6
Molecular Weight542.67 g/mol
Exact Mass542.27
IUPAC Namehexyl 7-(7-hexoxycarbonyl-6-hydroxynaphthalen-2-yl)-3-hydroxynaphthalene-2-carboxylate
SMILESCCCCCCOC(=O)c1cc2cc(-c3ccc4cc(O)c(C(=O)OCCCCCC)cc4c3)ccc2cc1O
InChIInChI=1S/C34H38O6/c1-3-5-7-9-15-39-33(37)29-19-27-17-23(11-13-25(27)21-31(29)35)24-12-14-26-22-32(36)30(20-28(26)18-24)34(38)40-16-10-8-6-4-2/h11-14,17-22,35-36H,3-10,15-16H2,1-2H3
InChIKeyXVGAYFPFQAPWRS-UHFFFAOYSA-N
XLogP8.55
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.67
LogP ≤ 58.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

hexyl 4-[3-hexoxycarbonyl-6-[7-hexoxycarbonyl-5-[3-hexoxycarbonyl-6-(7-hexoxycarbonyl-6-hydroxynaphthalen-2-yl)-2-hydroxynaphthalen-1-yl]-6-hydroxynaphthalen-2-yl]-2-hydroxynaphthalen-1-yl]-7-(7-hexoxycarbonyl-6-hydroxynaphthalen-2-yl)-3-hydroxynaphthalene-2-carboxylate
CID 16754608
hexadecyl 2,4,5-trihydroxybenzoate
CID 139941795
dibutyl 2,5-dihydroxybenzene-1,4-dicarboxylate
CID 11109672
icosyl 2-hydroxybenzoate
CID 19044963
hexyl 2-hydroxybenzoate
CID 22629
hexacosyl 2-hydroxybenzoate
CID 19044965
tetradecyl coronene-1-carboxylate
CID 141183394
butyl 2,4,5-trihydroxybenzoate
CID 139941755
pentyl 5-amino-2-hydroxybenzoate
CID 61302134
ditridecyl benzene-1,2-dicarboxylate
CID 8379
2-O-nonyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423391
diicosyl benzene-1,2-dicarboxylate
CID 22491819

Frequently Asked Questions

What is the IUPAC name of hexyl 7-(7-hexoxycarbonyl-6-hydroxynaphthalen-2-yl)-3-hydroxynaphthalene-2-carboxylate?
The IUPAC name of hexyl 7-(7-hexoxycarbonyl-6-hydroxynaphthalen-2-yl)-3-hydroxynaphthalene-2-carboxylate (CID 16754298) is hexyl 7-(7-hexoxycarbonyl-6-hydroxynaphthalen-2-yl)-3-hydroxynaphthalene-2-carboxylate.
What is the SMILES notation for hexyl 7-(7-hexoxycarbonyl-6-hydroxynaphthalen-2-yl)-3-hydroxynaphthalene-2-carboxylate?
The canonical SMILES for hexyl 7-(7-hexoxycarbonyl-6-hydroxynaphthalen-2-yl)-3-hydroxynaphthalene-2-carboxylate is CCCCCCOC(=O)c1cc2cc(-c3ccc4cc(O)c(C(=O)OCCCCCC)cc4c3)ccc2cc1O.
What is the InChIKey of hexyl 7-(7-hexoxycarbonyl-6-hydroxynaphthalen-2-yl)-3-hydroxynaphthalene-2-carboxylate?
The InChIKey is XVGAYFPFQAPWRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38O6/c1-3-5-7-9-15-39-33(37)29-19-27-17-23(11-13-25(27)21-31(29)35)24-12-14-26-22-32(36)30(20-28(26)18-24)34(38)40-16-10-8-6-4-2/h11-14,17-22,35-36H,3-10,15-16H2,1-2H3.
What are the key properties of hexyl 7-(7-hexoxycarbonyl-6-hydroxynaphthalen-2-yl)-3-hydroxynaphthalene-2-carboxylate?
hexyl 7-(7-hexoxycarbonyl-6-hydroxynaphthalen-2-yl)-3-hydroxynaphthalene-2-carboxylate has a molecular weight of 542.67 g/mol, XLogP of 8.55, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 7-(7-hexoxycarbonyl-6-hydroxynaphthalen-2-yl)-3-hydroxynaphthalene-2-carboxylate is sourced from PubChem (CID 16754298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).