dimethyl 1-(4-methoxyphenyl)-5,6,8-trimethylacenaphthylene-3,4-dicarboxylate

C26H24O5 — CID 23257682

IUPACdimethyl 1-(4-methoxyphenyl)-5,6,8-trimethylacenaphthylene-3,4-dicarboxylate
SMILESCOC(=O)c1c(C(=O)OC)c2c3c(c(C)cc(C)c3c1C)C(c1ccc(OC)cc1)=C2
InChIInChI=1S/C26H24O5/c1-13-11-14(2)21-18(16-7-9-17(29-4)10-8-16)12-19-23(21)20(13)15(3)22(25(27)30-5)24(19)26(28)31-6/h7-12H,1-6H3
InChIKeyFQMKYYPNXPYGNF-UHFFFAOYSA-N
MW416.47 g/mol
LogP5.25
Rot. Bonds4

About dimethyl 1-(4-methoxyphenyl)-5,6,8-trimethylacenaphthylene-3,4-dicarboxylate

dimethyl 1-(4-methoxyphenyl)-5,6,8-trimethylacenaphthylene-3,4-dicarboxylate (PubChem CID 23257682) has the molecular formula C26H24O5 and a molecular weight of 416.47 g/mol. Its IUPAC name is dimethyl 1-(4-methoxyphenyl)-5,6,8-trimethylacenaphthylene-3,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-(4-methoxyphenyl)-5,6,8-trimethylacenaphthylene-3,4-dicarboxylate
PubChem CID23257682
Molecular FormulaC26H24O5
Molecular Weight416.47 g/mol
Exact Mass416.16
IUPAC Namedimethyl 1-(4-methoxyphenyl)-5,6,8-trimethylacenaphthylene-3,4-dicarboxylate
SMILESCOC(=O)c1c(C(=O)OC)c2c3c(c(C)cc(C)c3c1C)C(c1ccc(OC)cc1)=C2
InChIInChI=1S/C26H24O5/c1-13-11-14(2)21-18(16-7-9-17(29-4)10-8-16)12-19-23(21)20(13)15(3)22(25(27)30-5)24(19)26(28)31-6/h7-12H,1-6H3
InChIKeyFQMKYYPNXPYGNF-UHFFFAOYSA-N
XLogP5.25
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.47
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

methyl 6-(4-methoxyphenyl)-2,3,4-trimethylbenzoate
CID 102035727
methyl 2-(6-methoxynaphthalen-2-yl)-6-methylbenzoate
CID 177480040
5-(4-methoxyphenyl)-1,2,3-trimethylbenzene
CID 132540116
methyl 5-methoxy-2-(4-methoxyphenyl)-1-benzothiophene-3-carboxylate
CID 25058323
dimethyl 4-(2,4-dimethoxyphenyl)-2,6-dimethylpyridine-3,5-dicarboxylate
CID 19232490
methyl 6-methoxy-2-(4-methoxyphenyl)-1-benzothiophene-3-carboxylate
CID 54390123
3-methoxy-4-(4-methoxyphenyl)-5-methylbenzoic acid
CID 54447835
methyl 2-iodo-4-methoxy-6-methylbenzoate
CID 131351829
dimethyl 4-(4-methoxyphenyl)benzene-1,2-dicarboxylate
CID 135017986
dimethyl 4-(4-bromophenyl)-2,6-dimethylpyridine-3,5-dicarboxylate
CID 19232500
trimethyl 2-methoxy-4-methylbenzene-1,3,5-tricarboxylate
CID 173058524
methyl 2,3,4-trimethyl-6-(4-methylphenoxy)benzoate
CID 71428585

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-(4-methoxyphenyl)-5,6,8-trimethylacenaphthylene-3,4-dicarboxylate?
The IUPAC name of dimethyl 1-(4-methoxyphenyl)-5,6,8-trimethylacenaphthylene-3,4-dicarboxylate (CID 23257682) is dimethyl 1-(4-methoxyphenyl)-5,6,8-trimethylacenaphthylene-3,4-dicarboxylate.
What is the SMILES notation for dimethyl 1-(4-methoxyphenyl)-5,6,8-trimethylacenaphthylene-3,4-dicarboxylate?
The canonical SMILES for dimethyl 1-(4-methoxyphenyl)-5,6,8-trimethylacenaphthylene-3,4-dicarboxylate is COC(=O)c1c(C(=O)OC)c2c3c(c(C)cc(C)c3c1C)C(c1ccc(OC)cc1)=C2.
What is the InChIKey of dimethyl 1-(4-methoxyphenyl)-5,6,8-trimethylacenaphthylene-3,4-dicarboxylate?
The InChIKey is FQMKYYPNXPYGNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24O5/c1-13-11-14(2)21-18(16-7-9-17(29-4)10-8-16)12-19-23(21)20(13)15(3)22(25(27)30-5)24(19)26(28)31-6/h7-12H,1-6H3.
What are the key properties of dimethyl 1-(4-methoxyphenyl)-5,6,8-trimethylacenaphthylene-3,4-dicarboxylate?
dimethyl 1-(4-methoxyphenyl)-5,6,8-trimethylacenaphthylene-3,4-dicarboxylate has a molecular weight of 416.47 g/mol, XLogP of 5.25, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-(4-methoxyphenyl)-5,6,8-trimethylacenaphthylene-3,4-dicarboxylate is sourced from PubChem (CID 23257682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).