diethyl 2-[(Z)-4-acetyloxybut-2-enyl]-2-[(2-iodophenyl)methyl]propanedioate;diethyl 4-ethenyl-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate

C38H47IO10 — CID 158114335

IUPACdiethyl 2-[(Z)-4-acetyloxybut-2-enyl]-2-[(2-iodophenyl)methyl]propanedioate;diethyl 4-ethenyl-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate
SMILESC=CC1CC(C(=O)OCC)(C(=O)OCC)Cc2ccccc21.CCOC(=O)C(C/C=C\COC(C)=O)(Cc1ccccc1I)C(=O)OCC
InChIInChI=1S/C20H25IO6.C18H22O4/c1-4-25-18(23)20(19(24)26-5-2,12-8-9-13-27-15(3)22)14-16-10-6-7-11-17(16)21;1-4-13-11-18(16(19)21-5-2,17(20)22-6-3)12-14-9-7-8-10-15(13)14/h6-11H,4-5,12-14H2,1-3H3;4,7-10,13H,1,5-6,11-12H2,2-3H3/b9-8-;
InChIKeyFQUUFHPEEBGDHP-UOQXYWCXSA-N
MW790.69 g/mol
LogP6.47
Rot. Bonds15

About diethyl 2-[(Z)-4-acetyloxybut-2-enyl]-2-[(2-iodophenyl)methyl]propanedioate;diethyl 4-ethenyl-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate

diethyl 2-[(Z)-4-acetyloxybut-2-enyl]-2-[(2-iodophenyl)methyl]propanedioate;diethyl 4-ethenyl-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate (PubChem CID 158114335) has the molecular formula C38H47IO10 and a molecular weight of 790.69 g/mol. Its IUPAC name is diethyl 2-[(Z)-4-acetyloxybut-2-enyl]-2-[(2-iodophenyl)methyl]propanedioate;diethyl 4-ethenyl-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-[(Z)-4-acetyloxybut-2-enyl]-2-[(2-iodophenyl)methyl]propanedioate;diethyl 4-ethenyl-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate
PubChem CID158114335
Molecular FormulaC38H47IO10
Molecular Weight790.69 g/mol
Exact Mass790.22
IUPAC Namediethyl 2-[(Z)-4-acetyloxybut-2-enyl]-2-[(2-iodophenyl)methyl]propanedioate;diethyl 4-ethenyl-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate
SMILESC=CC1CC(C(=O)OCC)(C(=O)OCC)Cc2ccccc21.CCOC(=O)C(C/C=C\COC(C)=O)(Cc1ccccc1I)C(=O)OCC
InChIInChI=1S/C20H25IO6.C18H22O4/c1-4-25-18(23)20(19(24)26-5-2,12-8-9-13-27-15(3)22)14-16-10-6-7-11-17(16)21;1-4-13-11-18(16(19)21-5-2,17(20)22-6-3)12-14-9-7-8-10-15(13)14/h6-11H,4-5,12-14H2,1-3H3;4,7-10,13H,1,5-6,11-12H2,2-3H3/b9-8-;
InChIKeyFQUUFHPEEBGDHP-UOQXYWCXSA-N
XLogP6.47
TPSA131.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500790.69
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-ethenyl-2,3-dihydro-1H-indene;[(Z)-5-(2-iodophenyl)pent-2-enyl] acetate
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CID 59747108
diethyl (4R)-4-ethenyl-2-phenyl-1,4,5,7-tetrahydroindole-6,6-dicarboxylate
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diethyl (1R)-1-ethenyl-1,2,4,9-tetrahydrocarbazole-3,3-dicarboxylate
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ethyl 1-ethyl-1a,6-dihydro-1H-cyclopropa[a]indene-6a-carboxylate
CID 11379225
diethyl 2-acetamido-2-[(2-iodophenyl)methyl]propanedioate
CID 71356886
diethyl 9-phenyl-5,7,8,9-tetrahydrobenzo[7]annulene-6,6-dicarboxylate
CID 54763664
diethyl 2-[[2-[2,2-bis(ethoxycarbonyl)pentyl]phenyl]methyl]-2-propylpropanedioate
CID 95932035
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CID 102474500
diethyl 4-[(4-bromophenyl)carbamoyl]-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate
CID 175969639
diethyl 2-[(E)-4-acetyloxybut-2-enyl]-2-methylpropanedioate
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ethyl (2S)-2-acetyl-2-benzylpent-4-enoate
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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(Z)-4-acetyloxybut-2-enyl]-2-[(2-iodophenyl)methyl]propanedioate;diethyl 4-ethenyl-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate?
The IUPAC name of diethyl 2-[(Z)-4-acetyloxybut-2-enyl]-2-[(2-iodophenyl)methyl]propanedioate;diethyl 4-ethenyl-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate (CID 158114335) is diethyl 2-[(Z)-4-acetyloxybut-2-enyl]-2-[(2-iodophenyl)methyl]propanedioate;diethyl 4-ethenyl-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate.
What is the SMILES notation for diethyl 2-[(Z)-4-acetyloxybut-2-enyl]-2-[(2-iodophenyl)methyl]propanedioate;diethyl 4-ethenyl-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate?
The canonical SMILES for diethyl 2-[(Z)-4-acetyloxybut-2-enyl]-2-[(2-iodophenyl)methyl]propanedioate;diethyl 4-ethenyl-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate is C=CC1CC(C(=O)OCC)(C(=O)OCC)Cc2ccccc21.CCOC(=O)C(C/C=C\COC(C)=O)(Cc1ccccc1I)C(=O)OCC.
What is the InChIKey of diethyl 2-[(Z)-4-acetyloxybut-2-enyl]-2-[(2-iodophenyl)methyl]propanedioate;diethyl 4-ethenyl-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate?
The InChIKey is FQUUFHPEEBGDHP-UOQXYWCXSA-N. The full InChI is InChI=1S/C20H25IO6.C18H22O4/c1-4-25-18(23)20(19(24)26-5-2,12-8-9-13-27-15(3)22)14-16-10-6-7-11-17(16)21;1-4-13-11-18(16(19)21-5-2,17(20)22-6-3)12-14-9-7-8-10-15(13)14/h6-11H,4-5,12-14H2,1-3H3;4,7-10,13H,1,5-6,11-12H2,2-3H3/b9-8-;.
What are the key properties of diethyl 2-[(Z)-4-acetyloxybut-2-enyl]-2-[(2-iodophenyl)methyl]propanedioate;diethyl 4-ethenyl-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate?
diethyl 2-[(Z)-4-acetyloxybut-2-enyl]-2-[(2-iodophenyl)methyl]propanedioate;diethyl 4-ethenyl-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate has a molecular weight of 790.69 g/mol, XLogP of 6.47, 15 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(Z)-4-acetyloxybut-2-enyl]-2-[(2-iodophenyl)methyl]propanedioate;diethyl 4-ethenyl-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate is sourced from PubChem (CID 158114335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).