(7-fluoro-1-methyl-3-oxo-1,2-dihydroinden-4-yl) 2-(oxolan-2-ylmethoxy)benzoate

C22H21FO5 — CID 24535197

IUPAC(7-fluoro-1-methyl-3-oxo-1,2-dihydroinden-4-yl) 2-(oxolan-2-ylmethoxy)benzoate
SMILESCC1CC(=O)c2c(OC(=O)c3ccccc3OCC3CCCO3)ccc(F)c21
InChIInChI=1S/C22H21FO5/c1-13-11-17(24)21-19(9-8-16(23)20(13)21)28-22(25)15-6-2-3-7-18(15)27-12-14-5-4-10-26-14/h2-3,6-9,13-14H,4-5,10-12H2,1H3
InChIKeyGWRWHPWPOYUNPN-UHFFFAOYSA-N
MW384.40 g/mol
LogP4.29
Rot. Bonds5

About (7-fluoro-1-methyl-3-oxo-1,2-dihydroinden-4-yl) 2-(oxolan-2-ylmethoxy)benzoate

(7-fluoro-1-methyl-3-oxo-1,2-dihydroinden-4-yl) 2-(oxolan-2-ylmethoxy)benzoate (PubChem CID 24535197) has the molecular formula C22H21FO5 and a molecular weight of 384.40 g/mol. Its IUPAC name is (7-fluoro-1-methyl-3-oxo-1,2-dihydroinden-4-yl) 2-(oxolan-2-ylmethoxy)benzoate.

Molecular Properties

Compound Name(7-fluoro-1-methyl-3-oxo-1,2-dihydroinden-4-yl) 2-(oxolan-2-ylmethoxy)benzoate
PubChem CID24535197
Molecular FormulaC22H21FO5
Molecular Weight384.40 g/mol
Exact Mass384.14
IUPAC Name(7-fluoro-1-methyl-3-oxo-1,2-dihydroinden-4-yl) 2-(oxolan-2-ylmethoxy)benzoate
SMILESCC1CC(=O)c2c(OC(=O)c3ccccc3OCC3CCCO3)ccc(F)c21
InChIInChI=1S/C22H21FO5/c1-13-11-17(24)21-19(9-8-16(23)20(13)21)28-22(25)15-6-2-3-7-18(15)27-12-14-5-4-10-26-14/h2-3,6-9,13-14H,4-5,10-12H2,1H3
InChIKeyGWRWHPWPOYUNPN-UHFFFAOYSA-N
XLogP4.29
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.40
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-acetylphenyl) 2-[[(2R)-oxolan-2-yl]methoxy]benzoate
CID 27147014
2-(oxolan-2-ylmethoxy)benzamide
CID 24633130
[(2R)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-[[(2S)-oxolan-2-yl]methoxy]benzoate
CID 33493778
2-(oxolan-2-ylmethoxy)-N-prop-2-ynylbenzamide
CID 43047937
N-(3-hydroxypropyl)-2-(oxolan-2-ylmethoxy)benzamide
CID 78854576
N-[2-(2,4-dichlorophenyl)ethyl]-2-(oxolan-2-ylmethoxy)benzamide
CID 112803371
[(3S)-3-methylpiperazin-1-yl]-[2-[[(2S)-oxolan-2-yl]methoxy]phenyl]methanone
CID 124591399
N-[[1-(methoxymethyl)cyclobutyl]methyl]-2-[[(2R)-oxolan-2-yl]methoxy]benzamide
CID 100730258
(NZ)-N-[1-[2-(oxolan-2-ylmethoxy)phenyl]propylidene]hydroxylamine
CID 55023414
2,5-difluoro-N-[[3-methoxy-4-(oxolan-2-ylmethoxy)phenyl]methyl]benzamide
CID 42961589
methyl (E)-4-[[2-(oxolan-2-ylmethoxy)benzoyl]amino]but-2-enoate
CID 146076875
[4-[[(2R)-oxolan-2-yl]methoxycarbonyl]phenyl] 2-fluorobenzoate
CID 26256561

Frequently Asked Questions

What is the IUPAC name of (7-fluoro-1-methyl-3-oxo-1,2-dihydroinden-4-yl) 2-(oxolan-2-ylmethoxy)benzoate?
The IUPAC name of (7-fluoro-1-methyl-3-oxo-1,2-dihydroinden-4-yl) 2-(oxolan-2-ylmethoxy)benzoate (CID 24535197) is (7-fluoro-1-methyl-3-oxo-1,2-dihydroinden-4-yl) 2-(oxolan-2-ylmethoxy)benzoate.
What is the SMILES notation for (7-fluoro-1-methyl-3-oxo-1,2-dihydroinden-4-yl) 2-(oxolan-2-ylmethoxy)benzoate?
The canonical SMILES for (7-fluoro-1-methyl-3-oxo-1,2-dihydroinden-4-yl) 2-(oxolan-2-ylmethoxy)benzoate is CC1CC(=O)c2c(OC(=O)c3ccccc3OCC3CCCO3)ccc(F)c21.
What is the InChIKey of (7-fluoro-1-methyl-3-oxo-1,2-dihydroinden-4-yl) 2-(oxolan-2-ylmethoxy)benzoate?
The InChIKey is GWRWHPWPOYUNPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FO5/c1-13-11-17(24)21-19(9-8-16(23)20(13)21)28-22(25)15-6-2-3-7-18(15)27-12-14-5-4-10-26-14/h2-3,6-9,13-14H,4-5,10-12H2,1H3.
What are the key properties of (7-fluoro-1-methyl-3-oxo-1,2-dihydroinden-4-yl) 2-(oxolan-2-ylmethoxy)benzoate?
(7-fluoro-1-methyl-3-oxo-1,2-dihydroinden-4-yl) 2-(oxolan-2-ylmethoxy)benzoate has a molecular weight of 384.40 g/mol, XLogP of 4.29, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7-fluoro-1-methyl-3-oxo-1,2-dihydroinden-4-yl) 2-(oxolan-2-ylmethoxy)benzoate is sourced from PubChem (CID 24535197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).