methyl 2-[9-[2,2,2-trichloro-1-(9-ethylfluoren-9-yl)ethyl]fluoren-9-yl]acetate

C33H27Cl3O2 — CID 118344150

IUPACmethyl 2-[9-[2,2,2-trichloro-1-(9-ethylfluoren-9-yl)ethyl]fluoren-9-yl]acetate
SMILESCCC1(C(C(Cl)(Cl)Cl)C2(CC(=O)OC)c3ccccc3-c3ccccc32)c2ccccc2-c2ccccc21
InChIInChI=1S/C33H27Cl3O2/c1-3-31(25-16-8-4-12-21(25)22-13-5-9-17-26(22)31)30(33(34,35)36)32(20-29(37)38-2)27-18-10-6-14-23(27)24-15-7-11-19-28(24)32/h4-19,30H,3,20H2,1-2H3
InChIKeyKEQBLOZWEOIUKU-UHFFFAOYSA-N
MW561.94 g/mol
LogP8.88
Rot. Bonds5

About methyl 2-[9-[2,2,2-trichloro-1-(9-ethylfluoren-9-yl)ethyl]fluoren-9-yl]acetate

methyl 2-[9-[2,2,2-trichloro-1-(9-ethylfluoren-9-yl)ethyl]fluoren-9-yl]acetate (PubChem CID 118344150) has the molecular formula C33H27Cl3O2 and a molecular weight of 561.94 g/mol. Its IUPAC name is methyl 2-[9-[2,2,2-trichloro-1-(9-ethylfluoren-9-yl)ethyl]fluoren-9-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[9-[2,2,2-trichloro-1-(9-ethylfluoren-9-yl)ethyl]fluoren-9-yl]acetate
PubChem CID118344150
Molecular FormulaC33H27Cl3O2
Molecular Weight561.94 g/mol
Exact Mass560.11
IUPAC Namemethyl 2-[9-[2,2,2-trichloro-1-(9-ethylfluoren-9-yl)ethyl]fluoren-9-yl]acetate
SMILESCCC1(C(C(Cl)(Cl)Cl)C2(CC(=O)OC)c3ccccc3-c3ccccc32)c2ccccc2-c2ccccc21
InChIInChI=1S/C33H27Cl3O2/c1-3-31(25-16-8-4-12-21(25)22-13-5-9-17-26(22)31)30(33(34,35)36)32(20-29(37)38-2)27-18-10-6-14-23(27)24-15-7-11-19-28(24)32/h4-19,30H,3,20H2,1-2H3
InChIKeyKEQBLOZWEOIUKU-UHFFFAOYSA-N
XLogP8.88
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.94
LogP ≤ 58.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze methyl 2-[9-[2,2,2-trichloro-1-(9-ethylfluoren-9-yl)ethyl]fluoren-9-yl]acetate with MolForge

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Related Compounds

9-ethyl-9-propan-2-ylfluorene
CID 142424661
methyl 9-(9-ethylfluoren-9-yl)fluorene-9-carboxylate
CID 129253051
(2S)-2-[ethyl-(9-phenylfluoren-9-yl)amino]-4-methoxy-4-oxobutanoic acid
CID 10501979
methyl 2-[2-(2-methylpropyl)-3-oxo-1-phenylisoindol-1-yl]acetate
CID 15877346
methyl 2-[2-[9-[2-(2-methoxy-2-oxoethoxy)phenyl]fluoren-9-yl]phenoxy]acetate
CID 70139982
propan-2-yl 2-[9-(2-oxo-2-propan-2-yloxyethyl)fluoren-9-yl]acetate
CID 141442965
[9-[2-[9-(methoxycarbonyloxymethyl)fluoren-9-yl]ethyl]fluoren-9-yl]methyl methyl carbonate
CID 118345017
dimethyl (3R)-3-[(9-phenylfluoren-9-yl)amino]hexanedioate
CID 10982867
dimethyl 2-[(9-phenylfluoren-9-yl)amino]pentanedioate
CID 71346461
methyl 3-(9-octylfluoren-9-yl)propanoate
CID 58637208
methyl 2-[(6E)-4-[1-[(3E)-3-[(Z)-3-aminoprop-2-enylidene]-1-(2-methoxy-2-oxoethyl)-2H-inden-1-yl]-2,2,2-trichloroethyl]-6-ethylidene-1,5-dihydrocyclopenta[b]pyrrol-4-yl]acetate
CID 144608483
1-O-tert-butyl 4-O-methyl (2S)-2-[3-chloropropyl-(9-phenylfluoren-9-yl)amino]butanedioate
CID 165341187

Frequently Asked Questions

What is the IUPAC name of methyl 2-[9-[2,2,2-trichloro-1-(9-ethylfluoren-9-yl)ethyl]fluoren-9-yl]acetate?
The IUPAC name of methyl 2-[9-[2,2,2-trichloro-1-(9-ethylfluoren-9-yl)ethyl]fluoren-9-yl]acetate (CID 118344150) is methyl 2-[9-[2,2,2-trichloro-1-(9-ethylfluoren-9-yl)ethyl]fluoren-9-yl]acetate.
What is the SMILES notation for methyl 2-[9-[2,2,2-trichloro-1-(9-ethylfluoren-9-yl)ethyl]fluoren-9-yl]acetate?
The canonical SMILES for methyl 2-[9-[2,2,2-trichloro-1-(9-ethylfluoren-9-yl)ethyl]fluoren-9-yl]acetate is CCC1(C(C(Cl)(Cl)Cl)C2(CC(=O)OC)c3ccccc3-c3ccccc32)c2ccccc2-c2ccccc21.
What is the InChIKey of methyl 2-[9-[2,2,2-trichloro-1-(9-ethylfluoren-9-yl)ethyl]fluoren-9-yl]acetate?
The InChIKey is KEQBLOZWEOIUKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27Cl3O2/c1-3-31(25-16-8-4-12-21(25)22-13-5-9-17-26(22)31)30(33(34,35)36)32(20-29(37)38-2)27-18-10-6-14-23(27)24-15-7-11-19-28(24)32/h4-19,30H,3,20H2,1-2H3.
What are the key properties of methyl 2-[9-[2,2,2-trichloro-1-(9-ethylfluoren-9-yl)ethyl]fluoren-9-yl]acetate?
methyl 2-[9-[2,2,2-trichloro-1-(9-ethylfluoren-9-yl)ethyl]fluoren-9-yl]acetate has a molecular weight of 561.94 g/mol, XLogP of 8.88, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[9-[2,2,2-trichloro-1-(9-ethylfluoren-9-yl)ethyl]fluoren-9-yl]acetate is sourced from PubChem (CID 118344150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).