diethyl 4-fluoro-5,6,7-triphenyl-1,3-dihydroindene-2,2-dicarboxylate

C33H29FO4 — CID 122203109

IUPACdiethyl 4-fluoro-5,6,7-triphenyl-1,3-dihydroindene-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)Cc2c(F)c(-c3ccccc3)c(-c3ccccc3)c(-c3ccccc3)c2C1
InChIInChI=1S/C33H29FO4/c1-3-37-31(35)33(32(36)38-4-2)20-25-26(21-33)30(34)29(24-18-12-7-13-19-24)28(23-16-10-6-11-17-23)27(25)22-14-8-5-9-15-22/h5-19H,3-4,20-21H2,1-2H3
InChIKeyIVGVFWKCSFADAA-UHFFFAOYSA-N
MW508.59 g/mol
LogP7.04
Rot. Bonds7

About diethyl 4-fluoro-5,6,7-triphenyl-1,3-dihydroindene-2,2-dicarboxylate

diethyl 4-fluoro-5,6,7-triphenyl-1,3-dihydroindene-2,2-dicarboxylate (PubChem CID 122203109) has the molecular formula C33H29FO4 and a molecular weight of 508.59 g/mol. Its IUPAC name is diethyl 4-fluoro-5,6,7-triphenyl-1,3-dihydroindene-2,2-dicarboxylate.

Molecular Properties

Compound Namediethyl 4-fluoro-5,6,7-triphenyl-1,3-dihydroindene-2,2-dicarboxylate
PubChem CID122203109
Molecular FormulaC33H29FO4
Molecular Weight508.59 g/mol
Exact Mass508.20
IUPAC Namediethyl 4-fluoro-5,6,7-triphenyl-1,3-dihydroindene-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)Cc2c(F)c(-c3ccccc3)c(-c3ccccc3)c(-c3ccccc3)c2C1
InChIInChI=1S/C33H29FO4/c1-3-37-31(35)33(32(36)38-4-2)20-25-26(21-33)30(34)29(24-18-12-7-13-19-24)28(23-16-10-6-11-17-23)27(25)22-14-8-5-9-15-22/h5-19H,3-4,20-21H2,1-2H3
InChIKeyIVGVFWKCSFADAA-UHFFFAOYSA-N
XLogP7.04
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.59
LogP ≤ 57.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

diethyl 5,6-bis(hydroxymethyl)-4,7-diphenyl-1,3-dihydroindene-2,2-dicarboxylate
CID 59398687
diethyl 3-phenyl-4,6-dihydrocyclopenta[d][1,2]oxazole-5,5-dicarboxylate
CID 10735115
hexaethyl tetracyclo[19.3.1.15,9.113,17]heptacosa-1(25),5(27),6,8,13,15,17(26),21,23-nonaene-3,3,11,11,19,19-hexacarboxylate
CID 15782308
1,1'-biphenyl;diethyl benzene-1,4-dicarboxylate
CID 174703430
trimethyl 6-pentyl-4,7-diphenyl-1,3-dihydroindene-2,2,5-tricarboxylate
CID 122206064
diethyl 5-benzylidene-1,3-dihydropentalene-2,2-dicarboxylate
CID 10871472
diethyl (11E)-tricyclo[12.3.1.15,9]nonadeca-1(17),5,7,9(19),11,14(18),15-heptaene-3,3-dicarboxylate
CID 56957352
diethyl 3-benzoyl-3-methyl-4-methylidenecyclopentane-1,1-dicarboxylate
CID 102133731
diethyl (1R)-1-ethenyl-1,2,4,9-tetrahydrocarbazole-3,3-dicarboxylate
CID 102314186
diethyl 6-hydroxy-1-methyl-7-phenyl-1,3-dihydroindene-2,2-dicarboxylate
CID 11003125
diethyl (3Z,4E)-3-benzylidene-4-(1-deuterioethylidene)cyclopentane-1,1-dicarboxylate
CID 46210382
ethyl 1-[3-(4-phenylphenyl)propyl]cyclobutane-1-carboxylate
CID 159021181

Frequently Asked Questions

What is the IUPAC name of diethyl 4-fluoro-5,6,7-triphenyl-1,3-dihydroindene-2,2-dicarboxylate?
The IUPAC name of diethyl 4-fluoro-5,6,7-triphenyl-1,3-dihydroindene-2,2-dicarboxylate (CID 122203109) is diethyl 4-fluoro-5,6,7-triphenyl-1,3-dihydroindene-2,2-dicarboxylate.
What is the SMILES notation for diethyl 4-fluoro-5,6,7-triphenyl-1,3-dihydroindene-2,2-dicarboxylate?
The canonical SMILES for diethyl 4-fluoro-5,6,7-triphenyl-1,3-dihydroindene-2,2-dicarboxylate is CCOC(=O)C1(C(=O)OCC)Cc2c(F)c(-c3ccccc3)c(-c3ccccc3)c(-c3ccccc3)c2C1.
What is the InChIKey of diethyl 4-fluoro-5,6,7-triphenyl-1,3-dihydroindene-2,2-dicarboxylate?
The InChIKey is IVGVFWKCSFADAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29FO4/c1-3-37-31(35)33(32(36)38-4-2)20-25-26(21-33)30(34)29(24-18-12-7-13-19-24)28(23-16-10-6-11-17-23)27(25)22-14-8-5-9-15-22/h5-19H,3-4,20-21H2,1-2H3.
What are the key properties of diethyl 4-fluoro-5,6,7-triphenyl-1,3-dihydroindene-2,2-dicarboxylate?
diethyl 4-fluoro-5,6,7-triphenyl-1,3-dihydroindene-2,2-dicarboxylate has a molecular weight of 508.59 g/mol, XLogP of 7.04, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-fluoro-5,6,7-triphenyl-1,3-dihydroindene-2,2-dicarboxylate is sourced from PubChem (CID 122203109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).