1-O-heptyl 2-O-naphthalen-1-yl benzene-1,2-dicarboxylate

C25H26O4 — CID 6423492

IUPAC1-O-heptyl 2-O-naphthalen-1-yl benzene-1,2-dicarboxylate
SMILESCCCCCCCOC(=O)c1ccccc1C(=O)Oc1cccc2ccccc12
InChIInChI=1S/C25H26O4/c1-2-3-4-5-10-18-28-24(26)21-15-8-9-16-22(21)25(27)29-23-17-11-13-19-12-6-7-14-20(19)23/h6-9,11-17H,2-5,10,18H2,1H3
InChIKeyGRDKIACBSBSKSO-UHFFFAOYSA-N
MW390.48 g/mol
LogP6.19
Rot. Bonds9

About 1-O-heptyl 2-O-naphthalen-1-yl benzene-1,2-dicarboxylate

1-O-heptyl 2-O-naphthalen-1-yl benzene-1,2-dicarboxylate (PubChem CID 6423492) has the molecular formula C25H26O4 and a molecular weight of 390.48 g/mol. Its IUPAC name is 1-O-heptyl 2-O-naphthalen-1-yl benzene-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-heptyl 2-O-naphthalen-1-yl benzene-1,2-dicarboxylate
PubChem CID6423492
Molecular FormulaC25H26O4
Molecular Weight390.48 g/mol
Exact Mass390.18
IUPAC Name1-O-heptyl 2-O-naphthalen-1-yl benzene-1,2-dicarboxylate
SMILESCCCCCCCOC(=O)c1ccccc1C(=O)Oc1cccc2ccccc12
InChIInChI=1S/C25H26O4/c1-2-3-4-5-10-18-28-24(26)21-15-8-9-16-22(21)25(27)29-23-17-11-13-19-12-6-7-14-20(19)23/h6-9,11-17H,2-5,10,18H2,1H3
InChIKeyGRDKIACBSBSKSO-UHFFFAOYSA-N
XLogP6.19
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.48
LogP ≤ 56.19
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'}

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Related Compounds

2-O-naphthalen-1-yl 1-O-octyl 4-octylbenzene-1,2-dicarboxylate
CID 174516879
dioctyl benzene-1,2-dicarboxylate;naphthalen-1-ol
CID 174622604
azane;dodecyl naphthalene-1-carboxylate
CID 172795658
diicosyl benzene-1,2-dicarboxylate
CID 22491819
dinonyl benzene-1,2-dicarboxylate;dioctyl benzene-1,2-dicarboxylate
CID 159101599
1-O-hexyl 2-O-tetradecyl benzene-1,2-dicarboxylate
CID 6423379
2-O-nonyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423391
ditridecyl benzene-1,2-dicarboxylate
CID 8379
didecyl benzene-1,2-dicarboxylate;ditridecyl benzene-1,2-dicarboxylate
CID 88778936
2-O-decyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423868
naphthalen-1-yl pentyl carbonate
CID 175011067
benzene;ditridecyl benzene-1,2-dicarboxylate
CID 141316421

Frequently Asked Questions

What is the IUPAC name of 1-O-heptyl 2-O-naphthalen-1-yl benzene-1,2-dicarboxylate?
The IUPAC name of 1-O-heptyl 2-O-naphthalen-1-yl benzene-1,2-dicarboxylate (CID 6423492) is 1-O-heptyl 2-O-naphthalen-1-yl benzene-1,2-dicarboxylate.
What is the SMILES notation for 1-O-heptyl 2-O-naphthalen-1-yl benzene-1,2-dicarboxylate?
The canonical SMILES for 1-O-heptyl 2-O-naphthalen-1-yl benzene-1,2-dicarboxylate is CCCCCCCOC(=O)c1ccccc1C(=O)Oc1cccc2ccccc12.
What is the InChIKey of 1-O-heptyl 2-O-naphthalen-1-yl benzene-1,2-dicarboxylate?
The InChIKey is GRDKIACBSBSKSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26O4/c1-2-3-4-5-10-18-28-24(26)21-15-8-9-16-22(21)25(27)29-23-17-11-13-19-12-6-7-14-20(19)23/h6-9,11-17H,2-5,10,18H2,1H3.
What are the key properties of 1-O-heptyl 2-O-naphthalen-1-yl benzene-1,2-dicarboxylate?
1-O-heptyl 2-O-naphthalen-1-yl benzene-1,2-dicarboxylate has a molecular weight of 390.48 g/mol, XLogP of 6.19, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-heptyl 2-O-naphthalen-1-yl benzene-1,2-dicarboxylate is sourced from PubChem (CID 6423492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).