2-O-octyl 1-O-triphenylen-1-yl 3-octylbenzene-1,2-dicarboxylate

C42H48O4 — CID 174567613

IUPAC2-O-octyl 1-O-triphenylen-1-yl 3-octylbenzene-1,2-dicarboxylate
SMILESCCCCCCCCOC(=O)c1c(CCCCCCCC)cccc1C(=O)Oc1cccc2c3ccccc3c3ccccc3c12
InChIInChI=1S/C42H48O4/c1-3-5-7-9-11-13-21-31-22-19-28-37(39(31)42(44)45-30-18-12-10-8-6-4-2)41(43)46-38-29-20-27-36-34-24-15-14-23-32(34)33-25-16-17-26-35(33)40(36)38/h14-17,19-20,22-29H,3-13,18,21,30H2,1-2H3
InChIKeyYVBSTDPMTGGZMS-UHFFFAOYSA-N
MW616.84 g/mol
LogP11.79
Rot. Bonds17

About 2-O-octyl 1-O-triphenylen-1-yl 3-octylbenzene-1,2-dicarboxylate

2-O-octyl 1-O-triphenylen-1-yl 3-octylbenzene-1,2-dicarboxylate (PubChem CID 174567613) has the molecular formula C42H48O4 and a molecular weight of 616.84 g/mol. Its IUPAC name is 2-O-octyl 1-O-triphenylen-1-yl 3-octylbenzene-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-octyl 1-O-triphenylen-1-yl 3-octylbenzene-1,2-dicarboxylate
PubChem CID174567613
Molecular FormulaC42H48O4
Molecular Weight616.84 g/mol
Exact Mass616.36
IUPAC Name2-O-octyl 1-O-triphenylen-1-yl 3-octylbenzene-1,2-dicarboxylate
SMILESCCCCCCCCOC(=O)c1c(CCCCCCCC)cccc1C(=O)Oc1cccc2c3ccccc3c3ccccc3c12
InChIInChI=1S/C42H48O4/c1-3-5-7-9-11-13-21-31-22-19-28-37(39(31)42(44)45-30-18-12-10-8-6-4-2)41(43)46-38-29-20-27-36-34-24-15-14-23-32(34)33-25-16-17-26-35(33)40(36)38/h14-17,19-20,22-29H,3-13,18,21,30H2,1-2H3
InChIKeyYVBSTDPMTGGZMS-UHFFFAOYSA-N
XLogP11.79
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.84
LogP ≤ 511.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2-octoxycarbonyl-6-tridecylbenzoic acid
CID 175315172
2-hexoxycarbonyl-6-hexylbenzoic acid
CID 67880160
dioctyl 3-ethylbenzene-1,2-dicarboxylate
CID 138733910
1-O-heptyl 2-O-naphthalen-1-yl benzene-1,2-dicarboxylate
CID 6423492
2-octoxycarbonyl-3-octylbenzoic acid;pyrene
CID 174648073
naphthalene-1,5-diol;2-octoxycarbonyl-6-octylbenzoic acid
CID 174817102
deuteriohydrazine;2-octoxycarbonyl-3-octylbenzoic acid
CID 174502167
2-O-octyl 1-O-pyrazin-2-yl 3-octylbenzene-1,2-dicarboxylate
CID 174836131
2-octoxycarbonyl-3-octylbenzoic acid;(Z)-stilbene
CID 174298718
aniline;2-octoxycarbonyl-6-octylbenzoic acid
CID 174934045
triicosyl benzene-1,2,3-tricarboxylate
CID 90768714
(2-hexylphenyl) 3-hexyl-2-hydroxybenzoate
CID 54026467

Frequently Asked Questions

What is the IUPAC name of 2-O-octyl 1-O-triphenylen-1-yl 3-octylbenzene-1,2-dicarboxylate?
The IUPAC name of 2-O-octyl 1-O-triphenylen-1-yl 3-octylbenzene-1,2-dicarboxylate (CID 174567613) is 2-O-octyl 1-O-triphenylen-1-yl 3-octylbenzene-1,2-dicarboxylate.
What is the SMILES notation for 2-O-octyl 1-O-triphenylen-1-yl 3-octylbenzene-1,2-dicarboxylate?
The canonical SMILES for 2-O-octyl 1-O-triphenylen-1-yl 3-octylbenzene-1,2-dicarboxylate is CCCCCCCCOC(=O)c1c(CCCCCCCC)cccc1C(=O)Oc1cccc2c3ccccc3c3ccccc3c12.
What is the InChIKey of 2-O-octyl 1-O-triphenylen-1-yl 3-octylbenzene-1,2-dicarboxylate?
The InChIKey is YVBSTDPMTGGZMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H48O4/c1-3-5-7-9-11-13-21-31-22-19-28-37(39(31)42(44)45-30-18-12-10-8-6-4-2)41(43)46-38-29-20-27-36-34-24-15-14-23-32(34)33-25-16-17-26-35(33)40(36)38/h14-17,19-20,22-29H,3-13,18,21,30H2,1-2H3.
What are the key properties of 2-O-octyl 1-O-triphenylen-1-yl 3-octylbenzene-1,2-dicarboxylate?
2-O-octyl 1-O-triphenylen-1-yl 3-octylbenzene-1,2-dicarboxylate has a molecular weight of 616.84 g/mol, XLogP of 11.79, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-octyl 1-O-triphenylen-1-yl 3-octylbenzene-1,2-dicarboxylate is sourced from PubChem (CID 174567613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).