[4-[(2R)-1-propoxypropan-2-yl]oxycarbonylphenyl] 4-(4-dodecoxyphenyl)benzoate

C38H50O6 — CID 102468847

IUPAC[4-[(2R)-1-propoxypropan-2-yl]oxycarbonylphenyl] 4-(4-dodecoxyphenyl)benzoate
SMILESCCCCCCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(C(=O)O[C@H](C)COCCC)cc3)cc2)cc1
InChIInChI=1S/C38H50O6/c1-4-6-7-8-9-10-11-12-13-14-28-42-35-23-19-32(20-24-35)31-15-17-33(18-16-31)38(40)44-36-25-21-34(22-26-36)37(39)43-30(3)29-41-27-5-2/h15-26,30H,4-14,27-29H2,1-3H3/t30-/m1/s1
InChIKeyZLQJBHBEIPZNAM-SSEXGKCCSA-N
MW602.81 g/mol
LogP9.84
Rot. Bonds21

About [4-[(2R)-1-propoxypropan-2-yl]oxycarbonylphenyl] 4-(4-dodecoxyphenyl)benzoate

[4-[(2R)-1-propoxypropan-2-yl]oxycarbonylphenyl] 4-(4-dodecoxyphenyl)benzoate (PubChem CID 102468847) has the molecular formula C38H50O6 and a molecular weight of 602.81 g/mol. Its IUPAC name is [4-[(2R)-1-propoxypropan-2-yl]oxycarbonylphenyl] 4-(4-dodecoxyphenyl)benzoate.

Molecular Properties

Compound Name[4-[(2R)-1-propoxypropan-2-yl]oxycarbonylphenyl] 4-(4-dodecoxyphenyl)benzoate
PubChem CID102468847
Molecular FormulaC38H50O6
Molecular Weight602.81 g/mol
Exact Mass602.36
IUPAC Name[4-[(2R)-1-propoxypropan-2-yl]oxycarbonylphenyl] 4-(4-dodecoxyphenyl)benzoate
SMILESCCCCCCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(C(=O)O[C@H](C)COCCC)cc3)cc2)cc1
InChIInChI=1S/C38H50O6/c1-4-6-7-8-9-10-11-12-13-14-28-42-35-23-19-32(20-24-35)31-15-17-33(18-16-31)38(40)44-36-25-21-34(22-26-36)37(39)43-30(3)29-41-27-5-2/h15-26,30H,4-14,27-29H2,1-3H3/t30-/m1/s1
InChIKeyZLQJBHBEIPZNAM-SSEXGKCCSA-N
XLogP9.84
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.81
LogP ≤ 59.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[(2S)-1-[(2S)-2-[4-[4-(4-octoxybenzoyl)oxybenzoyl]oxybenzoyl]oxypropoxy]propan-2-yl]oxycarbonylphenoxy]carbonylphenyl] 4-octoxybenzoate
CID 101210044
[(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
1-methoxypropan-2-yl 4-(4-hexoxyphenyl)benzoate
CID 19742305
1-(2-methylsulfanylethoxy)propan-2-yl 4-(4-dodecoxyphenyl)benzoate
CID 102183320
[4-(4-hexoxyphenyl)phenyl] 4-decoxybenzoate
CID 59933307
[4-[5-[4-[4-(4-tetradecoxyphenyl)benzoyl]oxyphenoxy]pentoxy]phenyl] 4-(4-tetradecoxyphenyl)benzoate
CID 122380528
(4-nonoxyphenyl) 4-(4-octoxyphenyl)benzoate
CID 23172652
[4-(4-pentan-2-yloxycarbonylphenoxy)carbonylphenyl] 4-dodecoxybenzoate
CID 102398510
[4-(4-octan-2-yloxycarbonylphenoxy)carbonylphenyl] 4-undecoxybenzoate
CID 100920136
[4-(4-octan-2-yloxycarbonylphenoxy)carbonylphenyl] 4-octoxybenzoate
CID 100920133
[4-[(2S)-octan-2-yl]oxycarbonylphenyl] 4-(4-oct-7-enoxyphenyl)benzoate
CID 102123082

Frequently Asked Questions

What is the IUPAC name of [4-[(2R)-1-propoxypropan-2-yl]oxycarbonylphenyl] 4-(4-dodecoxyphenyl)benzoate?
The IUPAC name of [4-[(2R)-1-propoxypropan-2-yl]oxycarbonylphenyl] 4-(4-dodecoxyphenyl)benzoate (CID 102468847) is [4-[(2R)-1-propoxypropan-2-yl]oxycarbonylphenyl] 4-(4-dodecoxyphenyl)benzoate.
What is the SMILES notation for [4-[(2R)-1-propoxypropan-2-yl]oxycarbonylphenyl] 4-(4-dodecoxyphenyl)benzoate?
The canonical SMILES for [4-[(2R)-1-propoxypropan-2-yl]oxycarbonylphenyl] 4-(4-dodecoxyphenyl)benzoate is CCCCCCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(C(=O)O[C@H](C)COCCC)cc3)cc2)cc1.
What is the InChIKey of [4-[(2R)-1-propoxypropan-2-yl]oxycarbonylphenyl] 4-(4-dodecoxyphenyl)benzoate?
The InChIKey is ZLQJBHBEIPZNAM-SSEXGKCCSA-N. The full InChI is InChI=1S/C38H50O6/c1-4-6-7-8-9-10-11-12-13-14-28-42-35-23-19-32(20-24-35)31-15-17-33(18-16-31)38(40)44-36-25-21-34(22-26-36)37(39)43-30(3)29-41-27-5-2/h15-26,30H,4-14,27-29H2,1-3H3/t30-/m1/s1.
What are the key properties of [4-[(2R)-1-propoxypropan-2-yl]oxycarbonylphenyl] 4-(4-dodecoxyphenyl)benzoate?
[4-[(2R)-1-propoxypropan-2-yl]oxycarbonylphenyl] 4-(4-dodecoxyphenyl)benzoate has a molecular weight of 602.81 g/mol, XLogP of 9.84, 21 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2R)-1-propoxypropan-2-yl]oxycarbonylphenyl] 4-(4-dodecoxyphenyl)benzoate is sourced from PubChem (CID 102468847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).