[2-(9H-fluoren-3-yl)-2-oxoethyl] 2,4,5-trimethoxybenzoate

C25H22O6 — CID 2445435

IUPAC[2-(9H-fluoren-3-yl)-2-oxoethyl] 2,4,5-trimethoxybenzoate
SMILESCOc1cc(OC)c(C(=O)OCC(=O)c2ccc3c(c2)-c2ccccc2C3)cc1OC
InChIInChI=1S/C25H22O6/c1-28-22-13-24(30-3)23(29-2)12-20(22)25(27)31-14-21(26)17-9-8-16-10-15-6-4-5-7-18(15)19(16)11-17/h4-9,11-13H,10,14H2,1-3H3
InChIKeySJXLZWOQMFVHTL-UHFFFAOYSA-N
MW418.45 g/mol
LogP4.32
Rot. Bonds7

About [2-(9H-fluoren-3-yl)-2-oxoethyl] 2,4,5-trimethoxybenzoate

[2-(9H-fluoren-3-yl)-2-oxoethyl] 2,4,5-trimethoxybenzoate (PubChem CID 2445435) has the molecular formula C25H22O6 and a molecular weight of 418.45 g/mol. Its IUPAC name is [2-(9H-fluoren-3-yl)-2-oxoethyl] 2,4,5-trimethoxybenzoate.

Molecular Properties

Compound Name[2-(9H-fluoren-3-yl)-2-oxoethyl] 2,4,5-trimethoxybenzoate
PubChem CID2445435
Molecular FormulaC25H22O6
Molecular Weight418.45 g/mol
Exact Mass418.14
IUPAC Name[2-(9H-fluoren-3-yl)-2-oxoethyl] 2,4,5-trimethoxybenzoate
SMILESCOc1cc(OC)c(C(=O)OCC(=O)c2ccc3c(c2)-c2ccccc2C3)cc1OC
InChIInChI=1S/C25H22O6/c1-28-22-13-24(30-3)23(29-2)12-20(22)25(27)31-14-21(26)17-9-8-16-10-15-6-4-5-7-18(15)19(16)11-17/h4-9,11-13H,10,14H2,1-3H3
InChIKeySJXLZWOQMFVHTL-UHFFFAOYSA-N
XLogP4.32
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(9H-fluoren-3-yl)-2-oxoethyl] 2,3,4-trimethoxybenzoate
CID 16523919
[2-(9H-fluoren-3-yl)-2-oxoethyl] 3-methoxy-4-propoxybenzoate
CID 2095942
[2-(9H-fluoren-3-yl)-2-oxoethyl] 2-(trifluoromethyl)benzoate
CID 7859801
[2-(9H-fluoren-3-yl)-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 7502110
[2-(9H-fluoren-3-yl)-2-oxoethyl] 2-chloro-4-fluorobenzoate
CID 7825922
[2-(9H-fluoren-3-yl)-2-oxoethyl] 2,6-dichlorobenzoate
CID 7723570
[2-(9H-fluoren-3-yl)-2-oxoethyl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2102172
[2-(9H-fluoren-3-yl)-2-oxoethyl] 3-methyl-2-nitrobenzoate
CID 7233811
[2-(9H-fluoren-3-yl)-2-oxoethyl] 3-bromobenzoate
CID 7662912
[2-(3,4-dichlorophenyl)-2-oxoethyl] 2,4,5-trimethoxybenzoate
CID 2336407
[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 2-methoxybenzoate
CID 7485451
[2-(9H-fluoren-3-yl)-2-oxoethyl] 2-(2-methylphenyl)acetate
CID 7489133

Frequently Asked Questions

What is the IUPAC name of [2-(9H-fluoren-3-yl)-2-oxoethyl] 2,4,5-trimethoxybenzoate?
The IUPAC name of [2-(9H-fluoren-3-yl)-2-oxoethyl] 2,4,5-trimethoxybenzoate (CID 2445435) is [2-(9H-fluoren-3-yl)-2-oxoethyl] 2,4,5-trimethoxybenzoate.
What is the SMILES notation for [2-(9H-fluoren-3-yl)-2-oxoethyl] 2,4,5-trimethoxybenzoate?
The canonical SMILES for [2-(9H-fluoren-3-yl)-2-oxoethyl] 2,4,5-trimethoxybenzoate is COc1cc(OC)c(C(=O)OCC(=O)c2ccc3c(c2)-c2ccccc2C3)cc1OC.
What is the InChIKey of [2-(9H-fluoren-3-yl)-2-oxoethyl] 2,4,5-trimethoxybenzoate?
The InChIKey is SJXLZWOQMFVHTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22O6/c1-28-22-13-24(30-3)23(29-2)12-20(22)25(27)31-14-21(26)17-9-8-16-10-15-6-4-5-7-18(15)19(16)11-17/h4-9,11-13H,10,14H2,1-3H3.
What are the key properties of [2-(9H-fluoren-3-yl)-2-oxoethyl] 2,4,5-trimethoxybenzoate?
[2-(9H-fluoren-3-yl)-2-oxoethyl] 2,4,5-trimethoxybenzoate has a molecular weight of 418.45 g/mol, XLogP of 4.32, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(9H-fluoren-3-yl)-2-oxoethyl] 2,4,5-trimethoxybenzoate is sourced from PubChem (CID 2445435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).