3-O-(4-methoxyphenyl) 1-O-nonyl benzene-1,3-dicarboxylate

C24H30O5 — CID 91740458

IUPAC3-O-(4-methoxyphenyl) 1-O-nonyl benzene-1,3-dicarboxylate
SMILESCCCCCCCCCOC(=O)c1cccc(C(=O)Oc2ccc(OC)cc2)c1
InChIInChI=1S/C24H30O5/c1-3-4-5-6-7-8-9-17-28-23(25)19-11-10-12-20(18-19)24(26)29-22-15-13-21(27-2)14-16-22/h10-16,18H,3-9,17H2,1-2H3
InChIKeyKHGZNIDEYKFWGC-UHFFFAOYSA-N
MW398.50 g/mol
LogP5.82
Rot. Bonds12

About 3-O-(4-methoxyphenyl) 1-O-nonyl benzene-1,3-dicarboxylate

3-O-(4-methoxyphenyl) 1-O-nonyl benzene-1,3-dicarboxylate (PubChem CID 91740458) has the molecular formula C24H30O5 and a molecular weight of 398.50 g/mol. Its IUPAC name is 3-O-(4-methoxyphenyl) 1-O-nonyl benzene-1,3-dicarboxylate.

Molecular Properties

Compound Name3-O-(4-methoxyphenyl) 1-O-nonyl benzene-1,3-dicarboxylate
PubChem CID91740458
Molecular FormulaC24H30O5
Molecular Weight398.50 g/mol
Exact Mass398.21
IUPAC Name3-O-(4-methoxyphenyl) 1-O-nonyl benzene-1,3-dicarboxylate
SMILESCCCCCCCCCOC(=O)c1cccc(C(=O)Oc2ccc(OC)cc2)c1
InChIInChI=1S/C24H30O5/c1-3-4-5-6-7-8-9-17-28-23(25)19-11-10-12-20(18-19)24(26)29-22-15-13-21(27-2)14-16-22/h10-16,18H,3-9,17H2,1-2H3
InChIKeyKHGZNIDEYKFWGC-UHFFFAOYSA-N
XLogP5.82
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.50
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

1-O-hexyl 3-O-phenyl benzene-1,3-dicarboxylate
CID 91737088
3-O-(4-chlorophenyl) 1-O-nonyl benzene-1,3-dicarboxylate
CID 91740431
bis[4-(4-tetradecoxycarbonylphenoxy)carbonylphenyl] 5-methoxybenzene-1,3-dicarboxylate
CID 102179326
ditetradecyl benzene-1,3-dicarboxylate
CID 102084318
3-O-(3,4-dimethylphenyl) 1-O-nonyl benzene-1,3-dicarboxylate
CID 91740425
methane;pentyl 3-methoxybenzoate
CID 175424879
3-O-(2-methoxyethyl) 1-O-octyl benzene-1,3-dicarboxylate
CID 91693919
3-O-(4-methoxyphenyl) 1-O-(4-methylpentyl) benzene-1,3-dicarboxylate
CID 91737017
3-O-octyl 1-O-propyl benzene-1,3-dicarboxylate
CID 91734111
icosyl 4-methoxybenzoate
CID 71438594
(4-methoxyphenyl) 3-butoxybenzoate
CID 23012333
3-O-decyl 1-O-ethyl benzene-1,3-dicarboxylate
CID 525144

Frequently Asked Questions

What is the IUPAC name of 3-O-(4-methoxyphenyl) 1-O-nonyl benzene-1,3-dicarboxylate?
The IUPAC name of 3-O-(4-methoxyphenyl) 1-O-nonyl benzene-1,3-dicarboxylate (CID 91740458) is 3-O-(4-methoxyphenyl) 1-O-nonyl benzene-1,3-dicarboxylate.
What is the SMILES notation for 3-O-(4-methoxyphenyl) 1-O-nonyl benzene-1,3-dicarboxylate?
The canonical SMILES for 3-O-(4-methoxyphenyl) 1-O-nonyl benzene-1,3-dicarboxylate is CCCCCCCCCOC(=O)c1cccc(C(=O)Oc2ccc(OC)cc2)c1.
What is the InChIKey of 3-O-(4-methoxyphenyl) 1-O-nonyl benzene-1,3-dicarboxylate?
The InChIKey is KHGZNIDEYKFWGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30O5/c1-3-4-5-6-7-8-9-17-28-23(25)19-11-10-12-20(18-19)24(26)29-22-15-13-21(27-2)14-16-22/h10-16,18H,3-9,17H2,1-2H3.
What are the key properties of 3-O-(4-methoxyphenyl) 1-O-nonyl benzene-1,3-dicarboxylate?
3-O-(4-methoxyphenyl) 1-O-nonyl benzene-1,3-dicarboxylate has a molecular weight of 398.50 g/mol, XLogP of 5.82, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-(4-methoxyphenyl) 1-O-nonyl benzene-1,3-dicarboxylate is sourced from PubChem (CID 91740458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).