diethyl 5-(hydroxymethyl)-6-[(4-methoxyphenyl)methyl]-1,3-dihydroindene-2,2-dicarboxylate;ethyl 2-methyl-2-prop-2-ynylpent-4-ynoate;4-(4-methoxyphenyl)but-2-yn-1-ol

C46H54O10 — CID 158727907

IUPACdiethyl 5-(hydroxymethyl)-6-[(4-methoxyphenyl)methyl]-1,3-dihydroindene-2,2-dicarboxylate;ethyl 2-methyl-2-prop-2-ynylpent-4-ynoate;4-(4-methoxyphenyl)but-2-yn-1-ol
SMILESC#CCC(C)(CC#C)C(=O)OCC.CCOC(=O)C1(C(=O)OCC)Cc2cc(CO)c(Cc3ccc(OC)cc3)cc2C1.COc1ccc(CC#CCO)cc1
InChIInChI=1S/C24H28O6.C11H12O2.C11H14O2/c1-4-29-22(26)24(23(27)30-5-2)13-18-11-17(20(15-25)12-19(18)14-24)10-16-6-8-21(28-3)9-7-16;1-13-11-7-5-10(6-8-11)4-2-3-9-12;1-5-8-11(4,9-6-2)10(12)13-7-3/h6-9,11-12,25H,4-5,10,13-15H2,1-3H3;5-8,12H,4,9H2,1H3;1-2H,7-9H2,3-4H3
InChIKeyIKSVPJUXTNAFDH-UHFFFAOYSA-N
MW766.93 g/mol
LogP5.83
Rot. Bonds14

About diethyl 5-(hydroxymethyl)-6-[(4-methoxyphenyl)methyl]-1,3-dihydroindene-2,2-dicarboxylate;ethyl 2-methyl-2-prop-2-ynylpent-4-ynoate;4-(4-methoxyphenyl)but-2-yn-1-ol

diethyl 5-(hydroxymethyl)-6-[(4-methoxyphenyl)methyl]-1,3-dihydroindene-2,2-dicarboxylate;ethyl 2-methyl-2-prop-2-ynylpent-4-ynoate;4-(4-methoxyphenyl)but-2-yn-1-ol (PubChem CID 158727907) has the molecular formula C46H54O10 and a molecular weight of 766.93 g/mol. Its IUPAC name is diethyl 5-(hydroxymethyl)-6-[(4-methoxyphenyl)methyl]-1,3-dihydroindene-2,2-dicarboxylate;ethyl 2-methyl-2-prop-2-ynylpent-4-ynoate;4-(4-methoxyphenyl)but-2-yn-1-ol.

Molecular Properties

Compound Namediethyl 5-(hydroxymethyl)-6-[(4-methoxyphenyl)methyl]-1,3-dihydroindene-2,2-dicarboxylate;ethyl 2-methyl-2-prop-2-ynylpent-4-ynoate;4-(4-methoxyphenyl)but-2-yn-1-ol
PubChem CID158727907
Molecular FormulaC46H54O10
Molecular Weight766.93 g/mol
Exact Mass766.37
IUPAC Namediethyl 5-(hydroxymethyl)-6-[(4-methoxyphenyl)methyl]-1,3-dihydroindene-2,2-dicarboxylate;ethyl 2-methyl-2-prop-2-ynylpent-4-ynoate;4-(4-methoxyphenyl)but-2-yn-1-ol
SMILESC#CCC(C)(CC#C)C(=O)OCC.CCOC(=O)C1(C(=O)OCC)Cc2cc(CO)c(Cc3ccc(OC)cc3)cc2C1.COc1ccc(CC#CCO)cc1
InChIInChI=1S/C24H28O6.C11H12O2.C11H14O2/c1-4-29-22(26)24(23(27)30-5-2)13-18-11-17(20(15-25)12-19(18)14-24)10-16-6-8-21(28-3)9-7-16;1-13-11-7-5-10(6-8-11)4-2-3-9-12;1-5-8-11(4,9-6-2)10(12)13-7-3/h6-9,11-12,25H,4-5,10,13-15H2,1-3H3;5-8,12H,4,9H2,1H3;1-2H,7-9H2,3-4H3
InChIKeyIKSVPJUXTNAFDH-UHFFFAOYSA-N
XLogP5.83
TPSA137.82 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.93
LogP ≤ 55.83
H-Bond Donors ≤ 52
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': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

but-2-yn-1-ol;diethyl 2,2-bis(prop-2-ynyl)propanedioate;diethyl 5-(hydroxymethyl)-6-methyl-1,3-dihydroindene-2,2-dicarboxylate;methane
CID 161097787
6-[tert-butyl(dimethyl)silyl]oxyhexa-2,4-diyn-1-ol;diethyl 2,2-bis(prop-2-ynyl)propanedioate;diethyl 5-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-(3-hydroxyprop-1-ynyl)-1,3-dihydroindene-2,2-dicarboxylate;diethyl 5-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-ynyl]-6-(hydroxymethyl)-1,3-dihydroindene-2,2-dicarboxylate;methane
CID 158951568
buta-1,2,3-triene;3-[9,9-dibutyl-7-(3-hydroxyprop-1-ynyl)fluoren-2-yl]prop-2-yn-1-ol;diethyl 5-[7-[2,2-bis(ethoxycarbonyl)-6-(hydroxymethyl)-1,3-dihydroinden-5-yl]-9,9-dibutylfluoren-2-yl]-6-(hydroxymethyl)-1,3-dihydroindene-2,2-dicarboxylate;diethyl 2,2-bis(prop-2-ynyl)propanedioate
CID 162246347
diethyl 5-cyano-6-(4-methoxyphenyl)-1,3-dihydroindene-2,2-dicarboxylate
CID 177487752
diethyl 3,5-dihydro-1H-cyclopropa[f]indene-4,4-dicarboxylate
CID 15641549
ethyl (2R)-2-amino-5-methoxy-1,3-dihydroindene-2-carboxylate
CID 45112147
diethyl 6-methoxy-4-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate
CID 102097123
ethyl 2,2-difluoro-2-[4-(4-methoxyphenyl)phenyl]acetate
CID 46220012
diethyl 4,6-dihydrocyclopenta[c]furan-5,5-dicarboxylate
CID 15814402
triethyl 1,3-dihydroindene-2,2,5-tricarboxylate
CID 10359519
ethyl 2-ethylsulfanyl-2-(4-methoxyphenyl)propanoate
CID 13070543
1-methoxy-4-prop-2-ynylbenzene
CID 10773115

Frequently Asked Questions

What is the IUPAC name of diethyl 5-(hydroxymethyl)-6-[(4-methoxyphenyl)methyl]-1,3-dihydroindene-2,2-dicarboxylate;ethyl 2-methyl-2-prop-2-ynylpent-4-ynoate;4-(4-methoxyphenyl)but-2-yn-1-ol?
The IUPAC name of diethyl 5-(hydroxymethyl)-6-[(4-methoxyphenyl)methyl]-1,3-dihydroindene-2,2-dicarboxylate;ethyl 2-methyl-2-prop-2-ynylpent-4-ynoate;4-(4-methoxyphenyl)but-2-yn-1-ol (CID 158727907) is diethyl 5-(hydroxymethyl)-6-[(4-methoxyphenyl)methyl]-1,3-dihydroindene-2,2-dicarboxylate;ethyl 2-methyl-2-prop-2-ynylpent-4-ynoate;4-(4-methoxyphenyl)but-2-yn-1-ol.
What is the SMILES notation for diethyl 5-(hydroxymethyl)-6-[(4-methoxyphenyl)methyl]-1,3-dihydroindene-2,2-dicarboxylate;ethyl 2-methyl-2-prop-2-ynylpent-4-ynoate;4-(4-methoxyphenyl)but-2-yn-1-ol?
The canonical SMILES for diethyl 5-(hydroxymethyl)-6-[(4-methoxyphenyl)methyl]-1,3-dihydroindene-2,2-dicarboxylate;ethyl 2-methyl-2-prop-2-ynylpent-4-ynoate;4-(4-methoxyphenyl)but-2-yn-1-ol is C#CCC(C)(CC#C)C(=O)OCC.CCOC(=O)C1(C(=O)OCC)Cc2cc(CO)c(Cc3ccc(OC)cc3)cc2C1.COc1ccc(CC#CCO)cc1.
What is the InChIKey of diethyl 5-(hydroxymethyl)-6-[(4-methoxyphenyl)methyl]-1,3-dihydroindene-2,2-dicarboxylate;ethyl 2-methyl-2-prop-2-ynylpent-4-ynoate;4-(4-methoxyphenyl)but-2-yn-1-ol?
The InChIKey is IKSVPJUXTNAFDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28O6.C11H12O2.C11H14O2/c1-4-29-22(26)24(23(27)30-5-2)13-18-11-17(20(15-25)12-19(18)14-24)10-16-6-8-21(28-3)9-7-16;1-13-11-7-5-10(6-8-11)4-2-3-9-12;1-5-8-11(4,9-6-2)10(12)13-7-3/h6-9,11-12,25H,4-5,10,13-15H2,1-3H3;5-8,12H,4,9H2,1H3;1-2H,7-9H2,3-4H3.
What are the key properties of diethyl 5-(hydroxymethyl)-6-[(4-methoxyphenyl)methyl]-1,3-dihydroindene-2,2-dicarboxylate;ethyl 2-methyl-2-prop-2-ynylpent-4-ynoate;4-(4-methoxyphenyl)but-2-yn-1-ol?
diethyl 5-(hydroxymethyl)-6-[(4-methoxyphenyl)methyl]-1,3-dihydroindene-2,2-dicarboxylate;ethyl 2-methyl-2-prop-2-ynylpent-4-ynoate;4-(4-methoxyphenyl)but-2-yn-1-ol has a molecular weight of 766.93 g/mol, XLogP of 5.83, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5-(hydroxymethyl)-6-[(4-methoxyphenyl)methyl]-1,3-dihydroindene-2,2-dicarboxylate;ethyl 2-methyl-2-prop-2-ynylpent-4-ynoate;4-(4-methoxyphenyl)but-2-yn-1-ol is sourced from PubChem (CID 158727907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).