[4-[(2S)-octan-2-yl]oxycarbonylphenyl] 4-(4-hexoxyphenyl)benzoate

C34H42O5 — CID 102103966

IUPAC[4-[(2S)-octan-2-yl]oxycarbonylphenyl] 4-(4-hexoxyphenyl)benzoate
SMILESCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(C(=O)O[C@@H](C)CCCCCC)cc3)cc2)cc1
InChIInChI=1S/C34H42O5/c1-4-6-8-10-12-26(3)38-33(35)30-19-23-32(24-20-30)39-34(36)29-15-13-27(14-16-29)28-17-21-31(22-18-28)37-25-11-9-7-5-2/h13-24,26H,4-12,25H2,1-3H3/t26-/m0/s1
InChIKeyFBZZZNZSUPFXRD-SANMLTNESA-N
MW530.71 g/mol
LogP9.05
Rot. Bonds16

About [4-[(2S)-octan-2-yl]oxycarbonylphenyl] 4-(4-hexoxyphenyl)benzoate

[4-[(2S)-octan-2-yl]oxycarbonylphenyl] 4-(4-hexoxyphenyl)benzoate (PubChem CID 102103966) has the molecular formula C34H42O5 and a molecular weight of 530.71 g/mol. Its IUPAC name is [4-[(2S)-octan-2-yl]oxycarbonylphenyl] 4-(4-hexoxyphenyl)benzoate.

Molecular Properties

Compound Name[4-[(2S)-octan-2-yl]oxycarbonylphenyl] 4-(4-hexoxyphenyl)benzoate
PubChem CID102103966
Molecular FormulaC34H42O5
Molecular Weight530.71 g/mol
Exact Mass530.30
IUPAC Name[4-[(2S)-octan-2-yl]oxycarbonylphenyl] 4-(4-hexoxyphenyl)benzoate
SMILESCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(C(=O)O[C@@H](C)CCCCCC)cc3)cc2)cc1
InChIInChI=1S/C34H42O5/c1-4-6-8-10-12-26(3)38-33(35)30-19-23-32(24-20-30)39-34(36)29-15-13-27(14-16-29)28-17-21-31(22-18-28)37-25-11-9-7-5-2/h13-24,26H,4-12,25H2,1-3H3/t26-/m0/s1
InChIKeyFBZZZNZSUPFXRD-SANMLTNESA-N
XLogP9.05
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.71
LogP ≤ 59.05
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-(4-octan-2-yloxycarbonylphenoxy)carbonylphenyl] 4-undecoxybenzoate
CID 100920136
[4-(4-octan-2-yloxycarbonylphenoxy)carbonylphenyl] 4-octoxybenzoate
CID 100920133
octan-2-yl 4-(4-octoxyphenyl)benzoate
CID 14548828
[4-[(2S)-octan-2-yl]oxycarbonylphenyl] 4-(4-oct-7-enoxyphenyl)benzoate
CID 102123082
[4-(4-pentan-2-yloxycarbonylphenoxy)carbonylphenyl] 4-dodecoxybenzoate
CID 102398510
[(2R)-octan-2-yl] 6-[4-(4-octoxyphenyl)benzoyl]oxynaphthalene-2-carboxylate
CID 101172480
(4-octoxyphenyl) 4-[2-[4-[(2R)-octan-2-yl]oxycarbonylphenyl]ethynyl]benzoate
CID 102437397
(4-pentoxyphenyl) 4-[4-[(2S)-octan-2-yl]oxyphenyl]benzoate
CID 14669785
[4-(4-octoxyphenyl)phenyl] 4-octan-2-yloxybenzoate
CID 14669812
[(2R)-octan-2-yl] 4-[4-[4-[6-[2,4,6,8-tetramethyl-4,6,8-tris[6-[4-[4-[4-[(2R)-octan-2-yl]oxycarbonylphenyl]phenoxy]carbonylphenoxy]hexyl]-1,3,5,7,2,4,6,8-tetraoxatetrasilocan-2-yl]hexoxy]benzoyl]oxyphenyl]benzoate
CID 100982290
[4-[(2S)-octan-2-yl]oxycarbonylphenyl] 4-[(4-heptoxyphenyl)diazenyl]benzoate
CID 139745345

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-octan-2-yl]oxycarbonylphenyl] 4-(4-hexoxyphenyl)benzoate?
The IUPAC name of [4-[(2S)-octan-2-yl]oxycarbonylphenyl] 4-(4-hexoxyphenyl)benzoate (CID 102103966) is [4-[(2S)-octan-2-yl]oxycarbonylphenyl] 4-(4-hexoxyphenyl)benzoate.
What is the SMILES notation for [4-[(2S)-octan-2-yl]oxycarbonylphenyl] 4-(4-hexoxyphenyl)benzoate?
The canonical SMILES for [4-[(2S)-octan-2-yl]oxycarbonylphenyl] 4-(4-hexoxyphenyl)benzoate is CCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(C(=O)O[C@@H](C)CCCCCC)cc3)cc2)cc1.
What is the InChIKey of [4-[(2S)-octan-2-yl]oxycarbonylphenyl] 4-(4-hexoxyphenyl)benzoate?
The InChIKey is FBZZZNZSUPFXRD-SANMLTNESA-N. The full InChI is InChI=1S/C34H42O5/c1-4-6-8-10-12-26(3)38-33(35)30-19-23-32(24-20-30)39-34(36)29-15-13-27(14-16-29)28-17-21-31(22-18-28)37-25-11-9-7-5-2/h13-24,26H,4-12,25H2,1-3H3/t26-/m0/s1.
What are the key properties of [4-[(2S)-octan-2-yl]oxycarbonylphenyl] 4-(4-hexoxyphenyl)benzoate?
[4-[(2S)-octan-2-yl]oxycarbonylphenyl] 4-(4-hexoxyphenyl)benzoate has a molecular weight of 530.71 g/mol, XLogP of 9.05, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-octan-2-yl]oxycarbonylphenyl] 4-(4-hexoxyphenyl)benzoate is sourced from PubChem (CID 102103966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).