methyl 5-(2,3-dihydro-1H-inden-5-yl)-5-oxo-4-phenoxypentanoate

C21H22O4 — CID 90966411

IUPACmethyl 5-(2,3-dihydro-1H-inden-5-yl)-5-oxo-4-phenoxypentanoate
SMILESCOC(=O)CCC(Oc1ccccc1)C(=O)c1ccc2c(c1)CCC2
InChIInChI=1S/C21H22O4/c1-24-20(22)13-12-19(25-18-8-3-2-4-9-18)21(23)17-11-10-15-6-5-7-16(15)14-17/h2-4,8-11,14,19H,5-7,12-13H2,1H3
InChIKeyNUHIGDTVRQTNMI-UHFFFAOYSA-N
MW338.40 g/mol
LogP3.76
Rot. Bonds7

About methyl 5-(2,3-dihydro-1H-inden-5-yl)-5-oxo-4-phenoxypentanoate

methyl 5-(2,3-dihydro-1H-inden-5-yl)-5-oxo-4-phenoxypentanoate (PubChem CID 90966411) has the molecular formula C21H22O4 and a molecular weight of 338.40 g/mol. Its IUPAC name is methyl 5-(2,3-dihydro-1H-inden-5-yl)-5-oxo-4-phenoxypentanoate.

Molecular Properties

Compound Namemethyl 5-(2,3-dihydro-1H-inden-5-yl)-5-oxo-4-phenoxypentanoate
PubChem CID90966411
Molecular FormulaC21H22O4
Molecular Weight338.40 g/mol
Exact Mass338.15
IUPAC Namemethyl 5-(2,3-dihydro-1H-inden-5-yl)-5-oxo-4-phenoxypentanoate
SMILESCOC(=O)CCC(Oc1ccccc1)C(=O)c1ccc2c(c1)CCC2
InChIInChI=1S/C21H22O4/c1-24-20(22)13-12-19(25-18-8-3-2-4-9-18)21(23)17-11-10-15-6-5-7-16(15)14-17/h2-4,8-11,14,19H,5-7,12-13H2,1H3
InChIKeyNUHIGDTVRQTNMI-UHFFFAOYSA-N
XLogP3.76
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-(methylamino)-5-oxo-5-(5,6,7,8-tetrahydronaphthalen-2-yl)pentanoate
CID 82347867
methyl 4-(methylamino)-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoate
CID 116955498
methyl 4-(2,3-dihydro-1H-inden-5-yl)-3-(2-hydroxyethylamino)-4-oxobutanoate
CID 82348858
methyl 3-(ethylamino)-4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoate
CID 82347855
2-(2,3-dihydro-1H-inden-5-yloxy)-4-(methylamino)butanoic acid
CID 112518654
(2R)-2-(4-acetylphenoxy)-1-(2,3-dihydro-1H-inden-5-yl)propan-1-one
CID 7763733
1-O-methyl 4-O-(5,6,7,8-tetrahydronaphthalen-2-yl) butanedioate
CID 94274501
1-(2,3-dihydro-1H-inden-5-yl)-4-phenylbutane-1,4-dione
CID 90371119
(2S)-1-(2,3-dihydro-1H-inden-5-yl)-2-(ethylamino)pentan-1-one
CID 125181304
[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-(naphthalene-2-carbonylamino)acetate
CID 7881130
methyl 3-(2,3-dihydro-1H-indene-5-carbonylamino)pentanoate
CID 112533171
2-(5,6,7,8-tetrahydronaphthalene-2-carbonyl)butanoic acid
CID 116922813

Frequently Asked Questions

What is the IUPAC name of methyl 5-(2,3-dihydro-1H-inden-5-yl)-5-oxo-4-phenoxypentanoate?
The IUPAC name of methyl 5-(2,3-dihydro-1H-inden-5-yl)-5-oxo-4-phenoxypentanoate (CID 90966411) is methyl 5-(2,3-dihydro-1H-inden-5-yl)-5-oxo-4-phenoxypentanoate.
What is the SMILES notation for methyl 5-(2,3-dihydro-1H-inden-5-yl)-5-oxo-4-phenoxypentanoate?
The canonical SMILES for methyl 5-(2,3-dihydro-1H-inden-5-yl)-5-oxo-4-phenoxypentanoate is COC(=O)CCC(Oc1ccccc1)C(=O)c1ccc2c(c1)CCC2.
What is the InChIKey of methyl 5-(2,3-dihydro-1H-inden-5-yl)-5-oxo-4-phenoxypentanoate?
The InChIKey is NUHIGDTVRQTNMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O4/c1-24-20(22)13-12-19(25-18-8-3-2-4-9-18)21(23)17-11-10-15-6-5-7-16(15)14-17/h2-4,8-11,14,19H,5-7,12-13H2,1H3.
What are the key properties of methyl 5-(2,3-dihydro-1H-inden-5-yl)-5-oxo-4-phenoxypentanoate?
methyl 5-(2,3-dihydro-1H-inden-5-yl)-5-oxo-4-phenoxypentanoate has a molecular weight of 338.40 g/mol, XLogP of 3.76, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(2,3-dihydro-1H-inden-5-yl)-5-oxo-4-phenoxypentanoate is sourced from PubChem (CID 90966411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).