dimethyl 6-(4-acetylphenyl)-11-butylbenzo[a]fluorene-5,5-dicarboxylate

C33H30O5 — CID 102308408

IUPACdimethyl 6-(4-acetylphenyl)-11-butylbenzo[a]fluorene-5,5-dicarboxylate
SMILESCCCCC1=C2C(=C(c3ccc(C(C)=O)cc3)C(C(=O)OC)(C(=O)OC)c3ccccc32)c2ccccc21
InChIInChI=1S/C33H30O5/c1-5-6-11-24-23-12-7-8-13-25(23)29-28(24)26-14-9-10-15-27(26)33(31(35)37-3,32(36)38-4)30(29)22-18-16-21(17-19-22)20(2)34/h7-10,12-19H,5-6,11H2,1-4H3
InChIKeyVJRWRCZUIAIBBD-UHFFFAOYSA-N
MW506.60 g/mol
LogP6.51
Rot. Bonds7

About dimethyl 6-(4-acetylphenyl)-11-butylbenzo[a]fluorene-5,5-dicarboxylate

dimethyl 6-(4-acetylphenyl)-11-butylbenzo[a]fluorene-5,5-dicarboxylate (PubChem CID 102308408) has the molecular formula C33H30O5 and a molecular weight of 506.60 g/mol. Its IUPAC name is dimethyl 6-(4-acetylphenyl)-11-butylbenzo[a]fluorene-5,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 6-(4-acetylphenyl)-11-butylbenzo[a]fluorene-5,5-dicarboxylate
PubChem CID102308408
Molecular FormulaC33H30O5
Molecular Weight506.60 g/mol
Exact Mass506.21
IUPAC Namedimethyl 6-(4-acetylphenyl)-11-butylbenzo[a]fluorene-5,5-dicarboxylate
SMILESCCCCC1=C2C(=C(c3ccc(C(C)=O)cc3)C(C(=O)OC)(C(=O)OC)c3ccccc32)c2ccccc21
InChIInChI=1S/C33H30O5/c1-5-6-11-24-23-12-7-8-13-25(23)29-28(24)26-14-9-10-15-27(26)33(31(35)37-3,32(36)38-4)30(29)22-18-16-21(17-19-22)20(2)34/h7-10,12-19H,5-6,11H2,1-4H3
InChIKeyVJRWRCZUIAIBBD-UHFFFAOYSA-N
XLogP6.51
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.60
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 3-(hydroxymethyl)-2-phenylindene-1,1-dicarboxylate
CID 126715852
dipentyl fluorene-9,9-dicarboxylate
CID 126715860
1-[4-(9,9-dihexylfluoren-2-yl)phenyl]ethanone
CID 142722854
1-[4-[2-[4-[2-(4-acetylphenyl)phenyl]phenyl]phenyl]phenyl]ethanone
CID 25259117
1-[4-[4-(2-methoxyphenyl)phenyl]phenyl]ethanone
CID 23629162
1-[4-[2-(chloromethyl)phenyl]phenyl]ethanone
CID 135075910
1-[4-(3-butyl-2-ethoxy-5,5-dimethyl-2-oxo-1,2λ5-oxaphosphol-4-yl)phenyl]ethanone
CID 25215103
hexane;1-phenylethanone
CID 160797049
dimethyl 2-phenyl-3-(thian-2-yl)indene-1,1-dicarboxylate
CID 126715914
methyl 9-(9-ethylfluoren-9-yl)fluorene-9-carboxylate
CID 129253051
1-[4-(2-ethoxyphenyl)phenyl]ethanone
CID 62801533
butyl hydrogen carbonate;1-phenylethanone
CID 161206169

Frequently Asked Questions

What is the IUPAC name of dimethyl 6-(4-acetylphenyl)-11-butylbenzo[a]fluorene-5,5-dicarboxylate?
The IUPAC name of dimethyl 6-(4-acetylphenyl)-11-butylbenzo[a]fluorene-5,5-dicarboxylate (CID 102308408) is dimethyl 6-(4-acetylphenyl)-11-butylbenzo[a]fluorene-5,5-dicarboxylate.
What is the SMILES notation for dimethyl 6-(4-acetylphenyl)-11-butylbenzo[a]fluorene-5,5-dicarboxylate?
The canonical SMILES for dimethyl 6-(4-acetylphenyl)-11-butylbenzo[a]fluorene-5,5-dicarboxylate is CCCCC1=C2C(=C(c3ccc(C(C)=O)cc3)C(C(=O)OC)(C(=O)OC)c3ccccc32)c2ccccc21.
What is the InChIKey of dimethyl 6-(4-acetylphenyl)-11-butylbenzo[a]fluorene-5,5-dicarboxylate?
The InChIKey is VJRWRCZUIAIBBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30O5/c1-5-6-11-24-23-12-7-8-13-25(23)29-28(24)26-14-9-10-15-27(26)33(31(35)37-3,32(36)38-4)30(29)22-18-16-21(17-19-22)20(2)34/h7-10,12-19H,5-6,11H2,1-4H3.
What are the key properties of dimethyl 6-(4-acetylphenyl)-11-butylbenzo[a]fluorene-5,5-dicarboxylate?
dimethyl 6-(4-acetylphenyl)-11-butylbenzo[a]fluorene-5,5-dicarboxylate has a molecular weight of 506.60 g/mol, XLogP of 6.51, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 6-(4-acetylphenyl)-11-butylbenzo[a]fluorene-5,5-dicarboxylate is sourced from PubChem (CID 102308408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).