2-O-ethyl 3-O-[8-(8-methoxynaphthalen-1-yl)naphthalen-1-yl] bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate

C32H28O5 — CID 102090614

IUPAC2-O-ethyl 3-O-[8-(8-methoxynaphthalen-1-yl)naphthalen-1-yl] bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
SMILESCCOC(=O)C1C2C=CC(C2)C1C(=O)Oc1cccc2cccc(-c3cccc4cccc(OC)c34)c12
InChIInChI=1S/C32H28O5/c1-3-36-31(33)29-21-16-17-22(18-21)30(29)32(34)37-26-15-7-11-20-9-5-13-24(28(20)26)23-12-4-8-19-10-6-14-25(35-2)27(19)23/h4-17,21-22,29-30H,3,18H2,1-2H3
InChIKeyWHUGYTWXWJGGRE-UHFFFAOYSA-N
MW492.57 g/mol
LogP6.58
Rot. Bonds6

About 2-O-ethyl 3-O-[8-(8-methoxynaphthalen-1-yl)naphthalen-1-yl] bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate

2-O-ethyl 3-O-[8-(8-methoxynaphthalen-1-yl)naphthalen-1-yl] bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate (PubChem CID 102090614) has the molecular formula C32H28O5 and a molecular weight of 492.57 g/mol. Its IUPAC name is 2-O-ethyl 3-O-[8-(8-methoxynaphthalen-1-yl)naphthalen-1-yl] bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate.

Molecular Properties

Compound Name2-O-ethyl 3-O-[8-(8-methoxynaphthalen-1-yl)naphthalen-1-yl] bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
PubChem CID102090614
Molecular FormulaC32H28O5
Molecular Weight492.57 g/mol
Exact Mass492.19
IUPAC Name2-O-ethyl 3-O-[8-(8-methoxynaphthalen-1-yl)naphthalen-1-yl] bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
SMILESCCOC(=O)C1C2C=CC(C2)C1C(=O)Oc1cccc2cccc(-c3cccc4cccc(OC)c34)c12
InChIInChI=1S/C32H28O5/c1-3-36-31(33)29-21-16-17-22(18-21)30(29)32(34)37-26-15-7-11-20-9-5-13-24(28(20)26)23-12-4-8-19-10-6-14-25(35-2)27(19)23/h4-17,21-22,29-30H,3,18H2,1-2H3
InChIKeyWHUGYTWXWJGGRE-UHFFFAOYSA-N
XLogP6.58
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.57
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (1R,2S,3S,4S)-3-hydroxybicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 102174206
(1S,2S,3S,4R)-3-ethoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 13005433
ethyl (1S,2R,3S,4R)-3-aminobicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11886809
ethyl (1R,3R,4S)-3-aminobicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 46835766
ethyl (1R,2R,3R,4S)-3-aminobicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 86327414
ethyl (2R,3S)-3-aminobicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 13396162
1-methoxy-8-(8-methylnaphthalen-1-yl)naphthalene
CID 123360792
3-methyl-2-[8-(4-methylcyclohex-2-ene-1-carbonyl)oxynaphthalen-1-yl]benzoic acid
CID 122505339
ethyl (1R,2R,3R,4S)-3-chlorobicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 130762369
3-methyl-2-[8-(3-methylcyclohexanecarbonyl)oxynaphthalen-1-yl]benzoic acid
CID 122505301
bis(3-methylphenyl) bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 142748160
dimethyl (1R,2S,3S,4R)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 98044884

Frequently Asked Questions

What is the IUPAC name of 2-O-ethyl 3-O-[8-(8-methoxynaphthalen-1-yl)naphthalen-1-yl] bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The IUPAC name of 2-O-ethyl 3-O-[8-(8-methoxynaphthalen-1-yl)naphthalen-1-yl] bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate (CID 102090614) is 2-O-ethyl 3-O-[8-(8-methoxynaphthalen-1-yl)naphthalen-1-yl] bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate.
What is the SMILES notation for 2-O-ethyl 3-O-[8-(8-methoxynaphthalen-1-yl)naphthalen-1-yl] bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The canonical SMILES for 2-O-ethyl 3-O-[8-(8-methoxynaphthalen-1-yl)naphthalen-1-yl] bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate is CCOC(=O)C1C2C=CC(C2)C1C(=O)Oc1cccc2cccc(-c3cccc4cccc(OC)c34)c12.
What is the InChIKey of 2-O-ethyl 3-O-[8-(8-methoxynaphthalen-1-yl)naphthalen-1-yl] bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The InChIKey is WHUGYTWXWJGGRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28O5/c1-3-36-31(33)29-21-16-17-22(18-21)30(29)32(34)37-26-15-7-11-20-9-5-13-24(28(20)26)23-12-4-8-19-10-6-14-25(35-2)27(19)23/h4-17,21-22,29-30H,3,18H2,1-2H3.
What are the key properties of 2-O-ethyl 3-O-[8-(8-methoxynaphthalen-1-yl)naphthalen-1-yl] bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
2-O-ethyl 3-O-[8-(8-methoxynaphthalen-1-yl)naphthalen-1-yl] bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate has a molecular weight of 492.57 g/mol, XLogP of 6.58, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-ethyl 3-O-[8-(8-methoxynaphthalen-1-yl)naphthalen-1-yl] bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate is sourced from PubChem (CID 102090614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).