bis[4-[4-(4-methoxyphenyl)phenoxy]butyl] (1R,2R,3R,4S)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate

C43H46O8 — CID 102001339

IUPACbis[4-[4-(4-methoxyphenyl)phenoxy]butyl] (1R,2R,3R,4S)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
SMILESCOc1ccc(-c2ccc(OCCCCOC(=O)[C@H]3[C@H](C(=O)OCCCCOc4ccc(-c5ccc(OC)cc5)cc4)[C@H]4C=C[C@@H]3C4)cc2)cc1
InChIInChI=1S/C43H46O8/c1-46-36-17-9-30(10-18-36)32-13-21-38(22-14-32)48-25-3-5-27-50-42(44)40-34-7-8-35(29-34)41(40)43(45)51-28-6-4-26-49-39-23-15-33(16-24-39)31-11-19-37(47-2)20-12-31/h7-24,34-35,40-41H,3-6,25-29H2,1-2H3/t34-,35+,40-,41-/m1/s1
InChIKeyGVBYLMYFXNYIRX-KIJKQVFNSA-N
MW690.83 g/mol
LogP8.58
Rot. Bonds18

About bis[4-[4-(4-methoxyphenyl)phenoxy]butyl] (1R,2R,3R,4S)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate

bis[4-[4-(4-methoxyphenyl)phenoxy]butyl] (1R,2R,3R,4S)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate (PubChem CID 102001339) has the molecular formula C43H46O8 and a molecular weight of 690.83 g/mol. Its IUPAC name is bis[4-[4-(4-methoxyphenyl)phenoxy]butyl] (1R,2R,3R,4S)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate.

Molecular Properties

Compound Namebis[4-[4-(4-methoxyphenyl)phenoxy]butyl] (1R,2R,3R,4S)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
PubChem CID102001339
Molecular FormulaC43H46O8
Molecular Weight690.83 g/mol
Exact Mass690.32
IUPAC Namebis[4-[4-(4-methoxyphenyl)phenoxy]butyl] (1R,2R,3R,4S)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
SMILESCOc1ccc(-c2ccc(OCCCCOC(=O)[C@H]3[C@H](C(=O)OCCCCOc4ccc(-c5ccc(OC)cc5)cc4)[C@H]4C=C[C@@H]3C4)cc2)cc1
InChIInChI=1S/C43H46O8/c1-46-36-17-9-30(10-18-36)32-13-21-38(22-14-32)48-25-3-5-27-50-42(44)40-34-7-8-35(29-34)41(40)43(45)51-28-6-4-26-49-39-23-15-33(16-24-39)31-11-19-37(47-2)20-12-31/h7-24,34-35,40-41H,3-6,25-29H2,1-2H3/t34-,35+,40-,41-/m1/s1
InChIKeyGVBYLMYFXNYIRX-KIJKQVFNSA-N
XLogP8.58
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.83
LogP ≤ 58.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze bis[4-[4-(4-methoxyphenyl)phenoxy]butyl] (1R,2R,3R,4S)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

bis[2-[4-(4-cyanophenyl)phenoxy]ethyl] (1R,2R,3R,4S)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 11828288
6-[4-(4-methoxyphenyl)phenoxy]hexyl 2-methylbutanoate
CID 22983350
heptadecyl 3-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 59913011
5-[5-[4-(4-methoxyphenyl)phenoxy]pentoxy]benzene-1,3-dicarboxylic acid
CID 100977518
6-[4-(4-methoxyphenyl)phenoxy]hexyl N-(2-methylprop-2-enoyl)carbamate
CID 19939699
bis[2-(dimethylamino)ethyl] bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 67291911
dihexyl bicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate
CID 171777447
3-[4-(4-methoxyphenyl)phenoxy]propane-1-sulfonate
CID 101477557
[4-(4-methoxyphenyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 59668546
2-[4-(4-methoxyphenyl)phenoxy]ethyl prop-2-enoate
CID 59181081
1-[(1S,2R,3R,4R)-3-(4-methoxyphenyl)-2-bicyclo[2.2.1]hept-5-enyl]ethanone
CID 24767377
decyl 2-[4-(4-methoxyphenyl)phenyl]acetate
CID 121329524

Frequently Asked Questions

What is the IUPAC name of bis[4-[4-(4-methoxyphenyl)phenoxy]butyl] (1R,2R,3R,4S)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The IUPAC name of bis[4-[4-(4-methoxyphenyl)phenoxy]butyl] (1R,2R,3R,4S)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate (CID 102001339) is bis[4-[4-(4-methoxyphenyl)phenoxy]butyl] (1R,2R,3R,4S)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate.
What is the SMILES notation for bis[4-[4-(4-methoxyphenyl)phenoxy]butyl] (1R,2R,3R,4S)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The canonical SMILES for bis[4-[4-(4-methoxyphenyl)phenoxy]butyl] (1R,2R,3R,4S)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate is COc1ccc(-c2ccc(OCCCCOC(=O)[C@H]3[C@H](C(=O)OCCCCOc4ccc(-c5ccc(OC)cc5)cc4)[C@H]4C=C[C@@H]3C4)cc2)cc1.
What is the InChIKey of bis[4-[4-(4-methoxyphenyl)phenoxy]butyl] (1R,2R,3R,4S)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The InChIKey is GVBYLMYFXNYIRX-KIJKQVFNSA-N. The full InChI is InChI=1S/C43H46O8/c1-46-36-17-9-30(10-18-36)32-13-21-38(22-14-32)48-25-3-5-27-50-42(44)40-34-7-8-35(29-34)41(40)43(45)51-28-6-4-26-49-39-23-15-33(16-24-39)31-11-19-37(47-2)20-12-31/h7-24,34-35,40-41H,3-6,25-29H2,1-2H3/t34-,35+,40-,41-/m1/s1.
What are the key properties of bis[4-[4-(4-methoxyphenyl)phenoxy]butyl] (1R,2R,3R,4S)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
bis[4-[4-(4-methoxyphenyl)phenoxy]butyl] (1R,2R,3R,4S)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate has a molecular weight of 690.83 g/mol, XLogP of 8.58, 18 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-[4-(4-methoxyphenyl)phenoxy]butyl] (1R,2R,3R,4S)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate is sourced from PubChem (CID 102001339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).