[4-(4-octan-2-yloxycarbonylphenoxy)carbonylphenyl] 4-undecoxybenzoate

C40H52O7 — CID 100920136

IUPAC[4-(4-octan-2-yloxycarbonylphenoxy)carbonylphenyl] 4-undecoxybenzoate
SMILESCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(C(=O)OC(C)CCCCCC)cc3)cc2)cc1
InChIInChI=1S/C40H52O7/c1-4-6-8-10-11-12-13-14-16-30-44-35-24-18-33(19-25-35)39(42)46-37-28-22-34(23-29-37)40(43)47-36-26-20-32(21-27-36)38(41)45-31(3)17-15-9-7-5-2/h18-29,31H,4-17,30H2,1-3H3
InChIKeyFFQYJYVCHZJOQD-UHFFFAOYSA-N
MW644.85 g/mol
LogP10.55
Rot. Bonds22

About [4-(4-octan-2-yloxycarbonylphenoxy)carbonylphenyl] 4-undecoxybenzoate

[4-(4-octan-2-yloxycarbonylphenoxy)carbonylphenyl] 4-undecoxybenzoate (PubChem CID 100920136) has the molecular formula C40H52O7 and a molecular weight of 644.85 g/mol. Its IUPAC name is [4-(4-octan-2-yloxycarbonylphenoxy)carbonylphenyl] 4-undecoxybenzoate.

Molecular Properties

Compound Name[4-(4-octan-2-yloxycarbonylphenoxy)carbonylphenyl] 4-undecoxybenzoate
PubChem CID100920136
Molecular FormulaC40H52O7
Molecular Weight644.85 g/mol
Exact Mass644.37
IUPAC Name[4-(4-octan-2-yloxycarbonylphenoxy)carbonylphenyl] 4-undecoxybenzoate
SMILESCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(C(=O)OC(C)CCCCCC)cc3)cc2)cc1
InChIInChI=1S/C40H52O7/c1-4-6-8-10-11-12-13-14-16-30-44-35-24-18-33(19-25-35)39(42)46-37-28-22-34(23-29-37)40(43)47-36-26-20-32(21-27-36)38(41)45-31(3)17-15-9-7-5-2/h18-29,31H,4-17,30H2,1-3H3
InChIKeyFFQYJYVCHZJOQD-UHFFFAOYSA-N
XLogP10.55
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds22
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.85
LogP ≤ 510.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-(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-octoxyphenyl) 4-[2-[4-[(2R)-octan-2-yl]oxycarbonylphenyl]ethynyl]benzoate
CID 102437397
[4-[(2S)-octan-2-yl]oxycarbonylphenyl] 4-[(4-heptoxyphenyl)diazenyl]benzoate
CID 139745345
[4-[(2S)-octan-2-yl]oxycarbonylphenyl] 4-(6-butanoyloxyhexoxy)benzoate
CID 102216565
octan-2-yl 4-(4-octoxyphenyl)benzoate
CID 14548828
octan-2-yl 4-[4-(4-undecoxybenzoyl)sulfanylbenzoyl]oxybenzoate
CID 100989041
[4-[(2S)-octan-2-yl]oxycarbonylphenyl] 4-(4-oct-7-enoxyphenyl)benzoate
CID 102123082
[4-[4-[(2S)-1-[(2S)-2-[4-[4-(4-octoxybenzoyl)oxybenzoyl]oxybenzoyl]oxypropoxy]propan-2-yl]oxycarbonylphenoxy]carbonylphenyl] 4-octoxybenzoate
CID 101210044
[4-(4-propan-2-yloxycarbonylphenoxy)carbonylphenyl] 4-octoxybenzoate
CID 101077333

Frequently Asked Questions

What is the IUPAC name of [4-(4-octan-2-yloxycarbonylphenoxy)carbonylphenyl] 4-undecoxybenzoate?
The IUPAC name of [4-(4-octan-2-yloxycarbonylphenoxy)carbonylphenyl] 4-undecoxybenzoate (CID 100920136) is [4-(4-octan-2-yloxycarbonylphenoxy)carbonylphenyl] 4-undecoxybenzoate.
What is the SMILES notation for [4-(4-octan-2-yloxycarbonylphenoxy)carbonylphenyl] 4-undecoxybenzoate?
The canonical SMILES for [4-(4-octan-2-yloxycarbonylphenoxy)carbonylphenyl] 4-undecoxybenzoate is CCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(C(=O)OC(C)CCCCCC)cc3)cc2)cc1.
What is the InChIKey of [4-(4-octan-2-yloxycarbonylphenoxy)carbonylphenyl] 4-undecoxybenzoate?
The InChIKey is FFQYJYVCHZJOQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H52O7/c1-4-6-8-10-11-12-13-14-16-30-44-35-24-18-33(19-25-35)39(42)46-37-28-22-34(23-29-37)40(43)47-36-26-20-32(21-27-36)38(41)45-31(3)17-15-9-7-5-2/h18-29,31H,4-17,30H2,1-3H3.
What are the key properties of [4-(4-octan-2-yloxycarbonylphenoxy)carbonylphenyl] 4-undecoxybenzoate?
[4-(4-octan-2-yloxycarbonylphenoxy)carbonylphenyl] 4-undecoxybenzoate has a molecular weight of 644.85 g/mol, XLogP of 10.55, 22 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-octan-2-yloxycarbonylphenoxy)carbonylphenyl] 4-undecoxybenzoate is sourced from PubChem (CID 100920136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).