6-O-methyl 2-O-(4-pentylphenyl) naphthalene-2,6-dicarboxylate

C24H24O4 — CID 611612

IUPAC6-O-methyl 2-O-(4-pentylphenyl) naphthalene-2,6-dicarboxylate
SMILESCCCCCc1ccc(OC(=O)c2ccc3cc(C(=O)OC)ccc3c2)cc1
InChIInChI=1S/C24H24O4/c1-3-4-5-6-17-7-13-22(14-8-17)28-24(26)21-12-10-18-15-20(23(25)27-2)11-9-19(18)16-21/h7-16H,3-6H2,1-2H3
InChIKeyRLSLBTMZNDGCBZ-UHFFFAOYSA-N
MW376.45 g/mol
LogP5.58
Rot. Bonds7

About 6-O-methyl 2-O-(4-pentylphenyl) naphthalene-2,6-dicarboxylate

6-O-methyl 2-O-(4-pentylphenyl) naphthalene-2,6-dicarboxylate (PubChem CID 611612) has the molecular formula C24H24O4 and a molecular weight of 376.45 g/mol. Its IUPAC name is 6-O-methyl 2-O-(4-pentylphenyl) naphthalene-2,6-dicarboxylate.

Molecular Properties

Compound Name6-O-methyl 2-O-(4-pentylphenyl) naphthalene-2,6-dicarboxylate
PubChem CID611612
Molecular FormulaC24H24O4
Molecular Weight376.45 g/mol
Exact Mass376.17
IUPAC Name6-O-methyl 2-O-(4-pentylphenyl) naphthalene-2,6-dicarboxylate
SMILESCCCCCc1ccc(OC(=O)c2ccc3cc(C(=O)OC)ccc3c2)cc1
InChIInChI=1S/C24H24O4/c1-3-4-5-6-17-7-13-22(14-8-17)28-24(26)21-12-10-18-15-20(23(25)27-2)11-9-19(18)16-21/h7-16H,3-6H2,1-2H3
InChIKeyRLSLBTMZNDGCBZ-UHFFFAOYSA-N
XLogP5.58
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.45
LogP ≤ 55.58
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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Frequently Asked Questions

What is the IUPAC name of 6-O-methyl 2-O-(4-pentylphenyl) naphthalene-2,6-dicarboxylate?
The IUPAC name of 6-O-methyl 2-O-(4-pentylphenyl) naphthalene-2,6-dicarboxylate (CID 611612) is 6-O-methyl 2-O-(4-pentylphenyl) naphthalene-2,6-dicarboxylate.
What is the SMILES notation for 6-O-methyl 2-O-(4-pentylphenyl) naphthalene-2,6-dicarboxylate?
The canonical SMILES for 6-O-methyl 2-O-(4-pentylphenyl) naphthalene-2,6-dicarboxylate is CCCCCc1ccc(OC(=O)c2ccc3cc(C(=O)OC)ccc3c2)cc1.
What is the InChIKey of 6-O-methyl 2-O-(4-pentylphenyl) naphthalene-2,6-dicarboxylate?
The InChIKey is RLSLBTMZNDGCBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24O4/c1-3-4-5-6-17-7-13-22(14-8-17)28-24(26)21-12-10-18-15-20(23(25)27-2)11-9-19(18)16-21/h7-16H,3-6H2,1-2H3.
What are the key properties of 6-O-methyl 2-O-(4-pentylphenyl) naphthalene-2,6-dicarboxylate?
6-O-methyl 2-O-(4-pentylphenyl) naphthalene-2,6-dicarboxylate has a molecular weight of 376.45 g/mol, XLogP of 5.58, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-methyl 2-O-(4-pentylphenyl) naphthalene-2,6-dicarboxylate is sourced from PubChem (CID 611612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).