decyl 6-[4-(2-fluorooctoxy)benzoyl]oxynaphthalene-2-carboxylate

C36H47FO5 — CID 14793752

IUPACdecyl 6-[4-(2-fluorooctoxy)benzoyl]oxynaphthalene-2-carboxylate
SMILESCCCCCCCCCCOC(=O)c1ccc2cc(OC(=O)c3ccc(OCC(F)CCCCCC)cc3)ccc2c1
InChIInChI=1S/C36H47FO5/c1-3-5-7-9-10-11-12-14-24-40-35(38)31-17-16-30-26-34(23-20-29(30)25-31)42-36(39)28-18-21-33(22-19-28)41-27-32(37)15-13-8-6-4-2/h16-23,25-26,32H,3-15,24,27H2,1-2H3
InChIKeyLXSQTNOYEZJWQA-UHFFFAOYSA-N
MW578.77 g/mol
LogP10.04
Rot. Bonds20

About decyl 6-[4-(2-fluorooctoxy)benzoyl]oxynaphthalene-2-carboxylate

decyl 6-[4-(2-fluorooctoxy)benzoyl]oxynaphthalene-2-carboxylate (PubChem CID 14793752) has the molecular formula C36H47FO5 and a molecular weight of 578.77 g/mol. Its IUPAC name is decyl 6-[4-(2-fluorooctoxy)benzoyl]oxynaphthalene-2-carboxylate.

Molecular Properties

Compound Namedecyl 6-[4-(2-fluorooctoxy)benzoyl]oxynaphthalene-2-carboxylate
PubChem CID14793752
Molecular FormulaC36H47FO5
Molecular Weight578.77 g/mol
Exact Mass578.34
IUPAC Namedecyl 6-[4-(2-fluorooctoxy)benzoyl]oxynaphthalene-2-carboxylate
SMILESCCCCCCCCCCOC(=O)c1ccc2cc(OC(=O)c3ccc(OCC(F)CCCCCC)cc3)ccc2c1
InChIInChI=1S/C36H47FO5/c1-3-5-7-9-10-11-12-14-24-40-35(38)31-17-16-30-26-34(23-20-29(30)25-31)42-36(39)28-18-21-33(22-19-28)41-27-32(37)15-13-8-6-4-2/h16-23,25-26,32H,3-15,24,27H2,1-2H3
InChIKeyLXSQTNOYEZJWQA-UHFFFAOYSA-N
XLogP10.04
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.77
LogP ≤ 510.04
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

[4-[6-[4-(4-dodecoxybenzoyl)oxybenzoyl]oxyhexoxycarbonyl]phenyl] 4-dodecoxybenzoate
CID 101359689
[(2R)-octan-2-yl] 6-[4-(4-octoxyphenyl)benzoyl]oxynaphthalene-2-carboxylate
CID 101172480
[4-(2-fluorooctoxycarbonyl)phenyl] 4-(6-prop-2-enoxyhexoxy)benzoate
CID 22168360
[4-(2,3-difluoro-4-octoxyphenyl)phenyl] 4-[(2S)-2-fluorooctoxy]benzoate
CID 67677840
1,1,1-trifluorodecan-2-yloxycarbonyl 6-(4-dodecoxybenzoyl)oxynaphthalene-2-carboxylate
CID 139777046
naphthalen-2-yl 4-hexoxybenzoate
CID 23011426
octyl 6-[1-(6-octoxycarbonylnaphthalen-2-yl)oxyethoxy]naphthalene-2-carboxylate
CID 141401301
[(2S)-octan-2-yl] 6-[4-[4-[6-(2,2,2-trifluoroacetyl)oxyhexoxy]phenyl]benzoyl]oxynaphthalene-2-carboxylate
CID 102152067
[6-[(2S)-1-octoxy-1-oxopropan-2-yl]naphthalen-2-yl] 4-decoxybenzoate
CID 177486550
[6-[(2S)-1-butoxy-1-oxopropan-2-yl]naphthalen-2-yl] 4-dodecoxybenzoate
CID 177477482
[6-[(2S)-1-hexoxy-1-oxopropan-2-yl]naphthalen-2-yl] 4-decoxybenzoate
CID 177438413
[4-(2-fluorohexoxy)phenyl] 4-(14-prop-2-enoxytetradecoxy)benzoate
CID 22168374

Frequently Asked Questions

What is the IUPAC name of decyl 6-[4-(2-fluorooctoxy)benzoyl]oxynaphthalene-2-carboxylate?
The IUPAC name of decyl 6-[4-(2-fluorooctoxy)benzoyl]oxynaphthalene-2-carboxylate (CID 14793752) is decyl 6-[4-(2-fluorooctoxy)benzoyl]oxynaphthalene-2-carboxylate.
What is the SMILES notation for decyl 6-[4-(2-fluorooctoxy)benzoyl]oxynaphthalene-2-carboxylate?
The canonical SMILES for decyl 6-[4-(2-fluorooctoxy)benzoyl]oxynaphthalene-2-carboxylate is CCCCCCCCCCOC(=O)c1ccc2cc(OC(=O)c3ccc(OCC(F)CCCCCC)cc3)ccc2c1.
What is the InChIKey of decyl 6-[4-(2-fluorooctoxy)benzoyl]oxynaphthalene-2-carboxylate?
The InChIKey is LXSQTNOYEZJWQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H47FO5/c1-3-5-7-9-10-11-12-14-24-40-35(38)31-17-16-30-26-34(23-20-29(30)25-31)42-36(39)28-18-21-33(22-19-28)41-27-32(37)15-13-8-6-4-2/h16-23,25-26,32H,3-15,24,27H2,1-2H3.
What are the key properties of decyl 6-[4-(2-fluorooctoxy)benzoyl]oxynaphthalene-2-carboxylate?
decyl 6-[4-(2-fluorooctoxy)benzoyl]oxynaphthalene-2-carboxylate has a molecular weight of 578.77 g/mol, XLogP of 10.04, 20 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for decyl 6-[4-(2-fluorooctoxy)benzoyl]oxynaphthalene-2-carboxylate is sourced from PubChem (CID 14793752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).