(4-octoxyphenyl) 4-[2-[4-[(2R)-octan-2-yl]oxycarbonylphenyl]ethynyl]benzoate

C38H46O5 — CID 102437397

IUPAC(4-octoxyphenyl) 4-[2-[4-[(2R)-octan-2-yl]oxycarbonylphenyl]ethynyl]benzoate
SMILESCCCCCCCCOc1ccc(OC(=O)c2ccc(C#Cc3ccc(C(=O)O[C@H](C)CCCCCC)cc3)cc2)cc1
InChIInChI=1S/C38H46O5/c1-4-6-8-10-11-13-29-41-35-25-27-36(28-26-35)43-38(40)34-23-19-32(20-24-34)16-15-31-17-21-33(22-18-31)37(39)42-30(3)14-12-9-7-5-2/h17-28,30H,4-14,29H2,1-3H3/t30-/m1/s1
InChIKeyWTURNLXZUQCBBY-SSEXGKCCSA-N
MW582.78 g/mol
LogP9.56
Rot. Bonds17

About (4-octoxyphenyl) 4-[2-[4-[(2R)-octan-2-yl]oxycarbonylphenyl]ethynyl]benzoate

(4-octoxyphenyl) 4-[2-[4-[(2R)-octan-2-yl]oxycarbonylphenyl]ethynyl]benzoate (PubChem CID 102437397) has the molecular formula C38H46O5 and a molecular weight of 582.78 g/mol. Its IUPAC name is (4-octoxyphenyl) 4-[2-[4-[(2R)-octan-2-yl]oxycarbonylphenyl]ethynyl]benzoate.

Molecular Properties

Compound Name(4-octoxyphenyl) 4-[2-[4-[(2R)-octan-2-yl]oxycarbonylphenyl]ethynyl]benzoate
PubChem CID102437397
Molecular FormulaC38H46O5
Molecular Weight582.78 g/mol
Exact Mass582.33
IUPAC Name(4-octoxyphenyl) 4-[2-[4-[(2R)-octan-2-yl]oxycarbonylphenyl]ethynyl]benzoate
SMILESCCCCCCCCOc1ccc(OC(=O)c2ccc(C#Cc3ccc(C(=O)O[C@H](C)CCCCCC)cc3)cc2)cc1
InChIInChI=1S/C38H46O5/c1-4-6-8-10-11-13-29-41-35-25-27-36(28-26-35)43-38(40)34-23-19-32(20-24-34)16-15-31-17-21-33(22-18-31)37(39)42-30(3)14-12-9-7-5-2/h17-28,30H,4-14,29H2,1-3H3/t30-/m1/s1
InChIKeyWTURNLXZUQCBBY-SSEXGKCCSA-N
XLogP9.56
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.78
LogP ≤ 59.56
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (4-octoxyphenyl) 4-[2-[4-[(2R)-octan-2-yl]oxycarbonylphenyl]ethynyl]benzoate with MolForge

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Related Compounds

[4-(4-octan-2-yloxycarbonylphenoxy)carbonylphenyl] 4-undecoxybenzoate
CID 100920136
[4-(4-octan-2-yloxycarbonylphenoxy)carbonylphenyl] 4-octoxybenzoate
CID 100920133
[(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
[4-(4-pentan-2-yloxycarbonylphenoxy)carbonylphenyl] 4-dodecoxybenzoate
CID 102398510
[4-[2-(4-nonan-2-yloxycarbonylphenyl)ethynyl]phenyl] 3-fluoro-4-octadecoxybenzoate
CID 101009474
[4-[(2S)-octan-2-yl]oxycarbonylphenyl] 4-[(4-heptoxyphenyl)diazenyl]benzoate
CID 139745345
octan-2-yl 4-[4-(4-undecoxybenzoyl)sulfanylbenzoyl]oxybenzoate
CID 100989041
[4-[(2S)-octan-2-yl]oxycarbonylphenyl] 4-(6-butanoyloxyhexoxy)benzoate
CID 102216565
octan-2-yl 4-(4-octoxyphenyl)benzoate
CID 14548828
octan-2-yl 2-fluoro-4-[4-(4-undecoxybenzoyl)oxybenzoyl]oxybenzoate
CID 101348960
[4-[(2S)-octan-2-yl]oxycarbonylphenyl] 4-(4-oct-7-enoxyphenyl)benzoate
CID 102123082

Frequently Asked Questions

What is the IUPAC name of (4-octoxyphenyl) 4-[2-[4-[(2R)-octan-2-yl]oxycarbonylphenyl]ethynyl]benzoate?
The IUPAC name of (4-octoxyphenyl) 4-[2-[4-[(2R)-octan-2-yl]oxycarbonylphenyl]ethynyl]benzoate (CID 102437397) is (4-octoxyphenyl) 4-[2-[4-[(2R)-octan-2-yl]oxycarbonylphenyl]ethynyl]benzoate.
What is the SMILES notation for (4-octoxyphenyl) 4-[2-[4-[(2R)-octan-2-yl]oxycarbonylphenyl]ethynyl]benzoate?
The canonical SMILES for (4-octoxyphenyl) 4-[2-[4-[(2R)-octan-2-yl]oxycarbonylphenyl]ethynyl]benzoate is CCCCCCCCOc1ccc(OC(=O)c2ccc(C#Cc3ccc(C(=O)O[C@H](C)CCCCCC)cc3)cc2)cc1.
What is the InChIKey of (4-octoxyphenyl) 4-[2-[4-[(2R)-octan-2-yl]oxycarbonylphenyl]ethynyl]benzoate?
The InChIKey is WTURNLXZUQCBBY-SSEXGKCCSA-N. The full InChI is InChI=1S/C38H46O5/c1-4-6-8-10-11-13-29-41-35-25-27-36(28-26-35)43-38(40)34-23-19-32(20-24-34)16-15-31-17-21-33(22-18-31)37(39)42-30(3)14-12-9-7-5-2/h17-28,30H,4-14,29H2,1-3H3/t30-/m1/s1.
What are the key properties of (4-octoxyphenyl) 4-[2-[4-[(2R)-octan-2-yl]oxycarbonylphenyl]ethynyl]benzoate?
(4-octoxyphenyl) 4-[2-[4-[(2R)-octan-2-yl]oxycarbonylphenyl]ethynyl]benzoate has a molecular weight of 582.78 g/mol, XLogP of 9.56, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-octoxyphenyl) 4-[2-[4-[(2R)-octan-2-yl]oxycarbonylphenyl]ethynyl]benzoate is sourced from PubChem (CID 102437397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).