[(2R)-octan-2-yl] 6-[4-(4-octoxyphenyl)benzoyl]oxynaphthalene-2-carboxylate

C40H48O5 — CID 101172480

IUPAC[(2R)-octan-2-yl] 6-[4-(4-octoxyphenyl)benzoyl]oxynaphthalene-2-carboxylate
SMILESCCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc4cc(C(=O)O[C@H](C)CCCCCC)ccc4c3)cc2)cc1
InChIInChI=1S/C40H48O5/c1-4-6-8-10-11-13-27-43-37-24-21-32(22-25-37)31-15-17-33(18-16-31)39(41)45-38-26-23-34-28-36(20-19-35(34)29-38)40(42)44-30(3)14-12-9-7-5-2/h15-26,28-30H,4-14,27H2,1-3H3/t30-/m1/s1
InChIKeyGBVISIJBZSBTBF-SSEXGKCCSA-N
MW608.82 g/mol
LogP10.98
Rot. Bonds18

About [(2R)-octan-2-yl] 6-[4-(4-octoxyphenyl)benzoyl]oxynaphthalene-2-carboxylate

[(2R)-octan-2-yl] 6-[4-(4-octoxyphenyl)benzoyl]oxynaphthalene-2-carboxylate (PubChem CID 101172480) has the molecular formula C40H48O5 and a molecular weight of 608.82 g/mol. Its IUPAC name is [(2R)-octan-2-yl] 6-[4-(4-octoxyphenyl)benzoyl]oxynaphthalene-2-carboxylate.

Molecular Properties

Compound Name[(2R)-octan-2-yl] 6-[4-(4-octoxyphenyl)benzoyl]oxynaphthalene-2-carboxylate
PubChem CID101172480
Molecular FormulaC40H48O5
Molecular Weight608.82 g/mol
Exact Mass608.35
IUPAC Name[(2R)-octan-2-yl] 6-[4-(4-octoxyphenyl)benzoyl]oxynaphthalene-2-carboxylate
SMILESCCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc4cc(C(=O)O[C@H](C)CCCCCC)ccc4c3)cc2)cc1
InChIInChI=1S/C40H48O5/c1-4-6-8-10-11-13-27-43-37-24-21-32(22-25-37)31-15-17-33(18-16-31)39(41)45-38-26-23-34-28-36(20-19-35(34)29-38)40(42)44-30(3)14-12-9-7-5-2/h15-26,28-30H,4-14,27H2,1-3H3/t30-/m1/s1
InChIKeyGBVISIJBZSBTBF-SSEXGKCCSA-N
XLogP10.98
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.82
LogP ≤ 510.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-octan-2-yl] 4-[4-[4-[9-[4-[4-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]phenoxy]carbonylphenoxy]nonoxy]benzoyl]oxyphenyl]benzoate
CID 101213616
[4-[(2S)-octan-2-yl]oxycarbonylphenyl] 4-(4-hexoxyphenyl)benzoate
CID 102103966
[(2S)-octan-2-yl] 6-[4-[4-[6-(2,2,2-trifluoroacetyl)oxyhexoxy]phenyl]benzoyl]oxynaphthalene-2-carboxylate
CID 102152067
octan-2-yl 4-(4-octoxyphenyl)benzoate
CID 14548828
[4-(4-octan-2-yloxycarbonylphenoxy)carbonylphenyl] 4-undecoxybenzoate
CID 100920136
[4-(4-octan-2-yloxycarbonylphenoxy)carbonylphenyl] 4-octoxybenzoate
CID 100920133
[(2R)-octan-2-yl] 4-[4-(4-dodecoxyphenyl)benzoyl]oxy-2-fluorobenzoate
CID 100918551
[4-[(2S)-octan-2-yl]oxycarbonylphenyl] 4-(4-oct-7-enoxyphenyl)benzoate
CID 102123082
(4-octan-2-yloxycarbonylphenyl) 4-(4-methoxyphenyl)benzoate
CID 54071970
[(2R)-5-methylhexan-2-yl] 4-[4-(4-decoxyphenyl)benzoyl]oxy-2-fluorobenzoate
CID 54456207
[4-(4-pentan-2-yloxycarbonylphenoxy)carbonylphenyl] 4-dodecoxybenzoate
CID 102398510
[4-(4-octan-2-yloxycarbonylphenyl)phenyl] 3-chloro-4-tetradecoxybenzoate
CID 101068006

Frequently Asked Questions

What is the IUPAC name of [(2R)-octan-2-yl] 6-[4-(4-octoxyphenyl)benzoyl]oxynaphthalene-2-carboxylate?
The IUPAC name of [(2R)-octan-2-yl] 6-[4-(4-octoxyphenyl)benzoyl]oxynaphthalene-2-carboxylate (CID 101172480) is [(2R)-octan-2-yl] 6-[4-(4-octoxyphenyl)benzoyl]oxynaphthalene-2-carboxylate.
What is the SMILES notation for [(2R)-octan-2-yl] 6-[4-(4-octoxyphenyl)benzoyl]oxynaphthalene-2-carboxylate?
The canonical SMILES for [(2R)-octan-2-yl] 6-[4-(4-octoxyphenyl)benzoyl]oxynaphthalene-2-carboxylate is CCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc4cc(C(=O)O[C@H](C)CCCCCC)ccc4c3)cc2)cc1.
What is the InChIKey of [(2R)-octan-2-yl] 6-[4-(4-octoxyphenyl)benzoyl]oxynaphthalene-2-carboxylate?
The InChIKey is GBVISIJBZSBTBF-SSEXGKCCSA-N. The full InChI is InChI=1S/C40H48O5/c1-4-6-8-10-11-13-27-43-37-24-21-32(22-25-37)31-15-17-33(18-16-31)39(41)45-38-26-23-34-28-36(20-19-35(34)29-38)40(42)44-30(3)14-12-9-7-5-2/h15-26,28-30H,4-14,27H2,1-3H3/t30-/m1/s1.
What are the key properties of [(2R)-octan-2-yl] 6-[4-(4-octoxyphenyl)benzoyl]oxynaphthalene-2-carboxylate?
[(2R)-octan-2-yl] 6-[4-(4-octoxyphenyl)benzoyl]oxynaphthalene-2-carboxylate has a molecular weight of 608.82 g/mol, XLogP of 10.98, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-octan-2-yl] 6-[4-(4-octoxyphenyl)benzoyl]oxynaphthalene-2-carboxylate is sourced from PubChem (CID 101172480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).