4-O-[(2S)-octan-2-yl] 1-O-[4-[4-[(2S)-2-propoxypropanoyl]oxyphenyl]phenyl] benzene-1,4-dicarboxylate

C34H40O7 — CID 14793532

IUPAC4-O-[(2S)-octan-2-yl] 1-O-[4-[4-[(2S)-2-propoxypropanoyl]oxyphenyl]phenyl] benzene-1,4-dicarboxylate
SMILESCCCCCC[C@H](C)OC(=O)c1ccc(C(=O)Oc2ccc(-c3ccc(OC(=O)[C@H](C)OCCC)cc3)cc2)cc1
InChIInChI=1S/C34H40O7/c1-5-7-8-9-10-24(3)39-33(36)28-11-13-29(14-12-28)34(37)41-31-21-17-27(18-22-31)26-15-19-30(20-16-26)40-32(35)25(4)38-23-6-2/h11-22,24-25H,5-10,23H2,1-4H3/t24-,25-/m0/s1
InChIKeyLCRFORBMYHVVJJ-DQEYMECFSA-N
MW560.69 g/mol
LogP7.81
Rot. Bonds15

About 4-O-[(2S)-octan-2-yl] 1-O-[4-[4-[(2S)-2-propoxypropanoyl]oxyphenyl]phenyl] benzene-1,4-dicarboxylate

4-O-[(2S)-octan-2-yl] 1-O-[4-[4-[(2S)-2-propoxypropanoyl]oxyphenyl]phenyl] benzene-1,4-dicarboxylate (PubChem CID 14793532) has the molecular formula C34H40O7 and a molecular weight of 560.69 g/mol. Its IUPAC name is 4-O-[(2S)-octan-2-yl] 1-O-[4-[4-[(2S)-2-propoxypropanoyl]oxyphenyl]phenyl] benzene-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-[(2S)-octan-2-yl] 1-O-[4-[4-[(2S)-2-propoxypropanoyl]oxyphenyl]phenyl] benzene-1,4-dicarboxylate
PubChem CID14793532
Molecular FormulaC34H40O7
Molecular Weight560.69 g/mol
Exact Mass560.28
IUPAC Name4-O-[(2S)-octan-2-yl] 1-O-[4-[4-[(2S)-2-propoxypropanoyl]oxyphenyl]phenyl] benzene-1,4-dicarboxylate
SMILESCCCCCC[C@H](C)OC(=O)c1ccc(C(=O)Oc2ccc(-c3ccc(OC(=O)[C@H](C)OCCC)cc3)cc2)cc1
InChIInChI=1S/C34H40O7/c1-5-7-8-9-10-24(3)39-33(36)28-11-13-29(14-12-28)34(37)41-31-21-17-27(18-22-31)26-15-19-30(20-16-26)40-32(35)25(4)38-23-6-2/h11-22,24-25H,5-10,23H2,1-4H3/t24-,25-/m0/s1
InChIKeyLCRFORBMYHVVJJ-DQEYMECFSA-N
XLogP7.81
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.69
LogP ≤ 57.81
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'}

Analyze 4-O-[(2S)-octan-2-yl] 1-O-[4-[4-[(2S)-2-propoxypropanoyl]oxyphenyl]phenyl] benzene-1,4-dicarboxylate with MolForge

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Related Compounds

[4-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]phenyl] 3-fluoro-4-(2-octoxypropanoyloxy)benzoate
CID 67828715
[(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-octan-2-yloxycarbonylphenyl) 4-(4-methoxyphenyl)benzoate
CID 54071970
[4-(2-methyloctanoyl)phenyl] 4-[4-(2-octoxypropanoyloxy)phenyl]benzoate
CID 101100656
bis[4-[4-(4-decan-2-yloxycarbonylphenyl)phenoxy]carbonylphenyl] dodecanedioate
CID 139709844
[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-[(2R)-octan-2-yl]oxycarbonylphenyl]phenyl]benzoate
CID 7154596
[(2S)-octan-2-yl] 4-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]benzoate
CID 102491977
1-O-[(2S)-2-methylbutyl] 4-O-[4-[4-[(2S)-2-propoxypropanoyl]oxyphenyl]phenyl] benzene-1,4-dicarboxylate
CID 14645456
(4-decoxy-3-fluorophenyl) 4-[4-[(2S)-2-propoxypropanoyl]oxyphenyl]benzoate
CID 139721949

Frequently Asked Questions

What is the IUPAC name of 4-O-[(2S)-octan-2-yl] 1-O-[4-[4-[(2S)-2-propoxypropanoyl]oxyphenyl]phenyl] benzene-1,4-dicarboxylate?
The IUPAC name of 4-O-[(2S)-octan-2-yl] 1-O-[4-[4-[(2S)-2-propoxypropanoyl]oxyphenyl]phenyl] benzene-1,4-dicarboxylate (CID 14793532) is 4-O-[(2S)-octan-2-yl] 1-O-[4-[4-[(2S)-2-propoxypropanoyl]oxyphenyl]phenyl] benzene-1,4-dicarboxylate.
What is the SMILES notation for 4-O-[(2S)-octan-2-yl] 1-O-[4-[4-[(2S)-2-propoxypropanoyl]oxyphenyl]phenyl] benzene-1,4-dicarboxylate?
The canonical SMILES for 4-O-[(2S)-octan-2-yl] 1-O-[4-[4-[(2S)-2-propoxypropanoyl]oxyphenyl]phenyl] benzene-1,4-dicarboxylate is CCCCCC[C@H](C)OC(=O)c1ccc(C(=O)Oc2ccc(-c3ccc(OC(=O)[C@H](C)OCCC)cc3)cc2)cc1.
What is the InChIKey of 4-O-[(2S)-octan-2-yl] 1-O-[4-[4-[(2S)-2-propoxypropanoyl]oxyphenyl]phenyl] benzene-1,4-dicarboxylate?
The InChIKey is LCRFORBMYHVVJJ-DQEYMECFSA-N. The full InChI is InChI=1S/C34H40O7/c1-5-7-8-9-10-24(3)39-33(36)28-11-13-29(14-12-28)34(37)41-31-21-17-27(18-22-31)26-15-19-30(20-16-26)40-32(35)25(4)38-23-6-2/h11-22,24-25H,5-10,23H2,1-4H3/t24-,25-/m0/s1.
What are the key properties of 4-O-[(2S)-octan-2-yl] 1-O-[4-[4-[(2S)-2-propoxypropanoyl]oxyphenyl]phenyl] benzene-1,4-dicarboxylate?
4-O-[(2S)-octan-2-yl] 1-O-[4-[4-[(2S)-2-propoxypropanoyl]oxyphenyl]phenyl] benzene-1,4-dicarboxylate has a molecular weight of 560.69 g/mol, XLogP of 7.81, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[(2S)-octan-2-yl] 1-O-[4-[4-[(2S)-2-propoxypropanoyl]oxyphenyl]phenyl] benzene-1,4-dicarboxylate is sourced from PubChem (CID 14793532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).