methyl 2-(9,9-dibutyl-6-methylfluoren-2-yl)benzoate

C30H34O2 — CID 90856724

IUPACmethyl 2-(9,9-dibutyl-6-methylfluoren-2-yl)benzoate
SMILESCCCCC1(CCCC)c2ccc(C)cc2-c2ccc(-c3ccccc3C(=O)OC)cc21
InChIInChI=1S/C30H34O2/c1-5-7-17-30(18-8-6-2)27-16-13-21(3)19-26(27)24-15-14-22(20-28(24)30)23-11-9-10-12-25(23)29(31)32-4/h9-16,19-20H,5-8,17-18H2,1-4H3
InChIKeyZQRJYXPBPLXPTM-UHFFFAOYSA-N
MW426.60 g/mol
LogP8.10
Rot. Bonds8

About methyl 2-(9,9-dibutyl-6-methylfluoren-2-yl)benzoate

methyl 2-(9,9-dibutyl-6-methylfluoren-2-yl)benzoate (PubChem CID 90856724) has the molecular formula C30H34O2 and a molecular weight of 426.60 g/mol. Its IUPAC name is methyl 2-(9,9-dibutyl-6-methylfluoren-2-yl)benzoate.

Molecular Properties

Compound Namemethyl 2-(9,9-dibutyl-6-methylfluoren-2-yl)benzoate
PubChem CID90856724
Molecular FormulaC30H34O2
Molecular Weight426.60 g/mol
Exact Mass426.26
IUPAC Namemethyl 2-(9,9-dibutyl-6-methylfluoren-2-yl)benzoate
SMILESCCCCC1(CCCC)c2ccc(C)cc2-c2ccc(-c3ccccc3C(=O)OC)cc21
InChIInChI=1S/C30H34O2/c1-5-7-17-30(18-8-6-2)27-16-13-21(3)19-26(27)24-15-14-22(20-28(24)30)23-11-9-10-12-25(23)29(31)32-4/h9-16,19-20H,5-8,17-18H2,1-4H3
InChIKeyZQRJYXPBPLXPTM-UHFFFAOYSA-N
XLogP8.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.60
LogP ≤ 58.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze methyl 2-(9,9-dibutyl-6-methylfluoren-2-yl)benzoate 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

ethyl 2-(9,9-dioctylfluoren-2-yl)benzoate
CID 67476761
2-(9,9-dihexylfluoren-2-yl)-7-(9,9-dihexyl-7-methylfluoren-2-yl)-9,9-dihexylfluorene
CID 59512955
carbanide;2-(9,9-dihexylfluoren-2-yl)-4-methylphenol;titanium(3+)
CID 59270117
2-(9-butyl-7-methyl-9-octylfluoren-2-yl)-7-methyl-9,9-dioctylfluorene
CID 155791402
2,7-dimethyl-9,9-dioctylfluorene;9,9-dioctylfluorene
CID 162081308
dimethyl 2,5-bis(9,9-dioctylfluoren-2-yl)benzene-1,4-dicarboxylate;dimethyl 2,5-dibromobenzene-1,4-dicarboxylate;10,27-dimethyl-7,7,24,24-tetraoctyl-17,17,34,34-tetrakis(4-octylphenyl)nonacyclo[18.14.0.03,18.04,16.06,14.08,13.021,33.023,31.025,30]tetratriaconta-1(20),2,4(16),5,8(13),9,11,14,18,21(33),22,25(30),26,28,31-pentadecaene;2-(9,9-dioctylfluoren-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 162208664
2,7-bis(9,9-dibutylfluoren-2-yl)fluoren-9-one
CID 102430700
9,9-dibutyl-N,N-bis(4-methylphenyl)fluoren-2-amine
CID 86165804
bis[3,5-bis(3-phenylphenyl)phenyl]methanone;[2',7'-bis(2,5-dimethylphenyl)-9,9'-spirobi[fluorene]-2-yl]-(9,9'-spirobi[fluorene]-2-yl)methanone;(9,9-dioctylfluoren-2-yl)-(9,9'-spirobi[fluorene]-2-yl)methanone
CID 158642524
1-[4-(9,9-dihexylfluoren-2-yl)phenyl]ethanone
CID 142722854
4-[9-butyl-2-methyl-7-(4-methylphenyl)fluoren-9-yl]butane-1-sulfinic acid
CID 134524624
methyl 5-methyl-2-(4-methylphenyl)benzoate
CID 22125905

Frequently Asked Questions

What is the IUPAC name of methyl 2-(9,9-dibutyl-6-methylfluoren-2-yl)benzoate?
The IUPAC name of methyl 2-(9,9-dibutyl-6-methylfluoren-2-yl)benzoate (CID 90856724) is methyl 2-(9,9-dibutyl-6-methylfluoren-2-yl)benzoate.
What is the SMILES notation for methyl 2-(9,9-dibutyl-6-methylfluoren-2-yl)benzoate?
The canonical SMILES for methyl 2-(9,9-dibutyl-6-methylfluoren-2-yl)benzoate is CCCCC1(CCCC)c2ccc(C)cc2-c2ccc(-c3ccccc3C(=O)OC)cc21.
What is the InChIKey of methyl 2-(9,9-dibutyl-6-methylfluoren-2-yl)benzoate?
The InChIKey is ZQRJYXPBPLXPTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34O2/c1-5-7-17-30(18-8-6-2)27-16-13-21(3)19-26(27)24-15-14-22(20-28(24)30)23-11-9-10-12-25(23)29(31)32-4/h9-16,19-20H,5-8,17-18H2,1-4H3.
What are the key properties of methyl 2-(9,9-dibutyl-6-methylfluoren-2-yl)benzoate?
methyl 2-(9,9-dibutyl-6-methylfluoren-2-yl)benzoate has a molecular weight of 426.60 g/mol, XLogP of 8.10, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(9,9-dibutyl-6-methylfluoren-2-yl)benzoate is sourced from PubChem (CID 90856724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).