6-(1-chloropentan-3-yl)-3-[cyclopropyl(phenyl)methyl]-4-hydroxypyran-2,5-dione

C20H23ClO4 — CID 70121398

IUPAC6-(1-chloropentan-3-yl)-3-[cyclopropyl(phenyl)methyl]-4-hydroxypyran-2,5-dione
SMILESCCC(CCCl)C1OC(=O)C(C(c2ccccc2)C2CC2)=C(O)C1=O
InChIInChI=1S/C20H23ClO4/c1-2-12(10-11-21)19-18(23)17(22)16(20(24)25-19)15(14-8-9-14)13-6-4-3-5-7-13/h3-7,12,14-15,19,22H,2,8-11H2,1H3
InChIKeyXNCMYUIIPPIPGB-UHFFFAOYSA-N
MW362.85 g/mol
LogP4.14
Rot. Bonds7

About 6-(1-chloropentan-3-yl)-3-[cyclopropyl(phenyl)methyl]-4-hydroxypyran-2,5-dione

6-(1-chloropentan-3-yl)-3-[cyclopropyl(phenyl)methyl]-4-hydroxypyran-2,5-dione (PubChem CID 70121398) has the molecular formula C20H23ClO4 and a molecular weight of 362.85 g/mol. Its IUPAC name is 6-(1-chloropentan-3-yl)-3-[cyclopropyl(phenyl)methyl]-4-hydroxypyran-2,5-dione.

Molecular Properties

Compound Name6-(1-chloropentan-3-yl)-3-[cyclopropyl(phenyl)methyl]-4-hydroxypyran-2,5-dione
PubChem CID70121398
Molecular FormulaC20H23ClO4
Molecular Weight362.85 g/mol
Exact Mass362.13
IUPAC Name6-(1-chloropentan-3-yl)-3-[cyclopropyl(phenyl)methyl]-4-hydroxypyran-2,5-dione
SMILESCCC(CCCl)C1OC(=O)C(C(c2ccccc2)C2CC2)=C(O)C1=O
InChIInChI=1S/C20H23ClO4/c1-2-12(10-11-21)19-18(23)17(22)16(20(24)25-19)15(14-8-9-14)13-6-4-3-5-7-13/h3-7,12,14-15,19,22H,2,8-11H2,1H3
InChIKeyXNCMYUIIPPIPGB-UHFFFAOYSA-N
XLogP4.14
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.85
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[cyclopropyl(phenyl)methyl]-6-[1-(2,3-dihydro-1,4-benzodioxin-3-yl)butan-2-yl]-4-hydroxypyran-2,5-dione
CID 70122519
4-[cyclopropyl(phenyl)methyl]-3-hydroxy-2-(1-phenylpropyl)-2H-furan-5-one
CID 54687941
4-[cyclopropyl(phenyl)methyl]-3-hydroxy-2-(1-hydroxy-3-phenylpropyl)-2H-furan-5-one
CID 54687909
4-hydroxy-6-[(1R,2R)-1-hydroxy-1-phenylbutan-2-yl]-3-[(1R)-1-phenylpropyl]pyran-2,5-dione
CID 70123084
methyl 3-[4-[cyclopropyl(phenyl)methyl]-3-hydroxy-5-oxo-2H-furan-2-yl]-5-phenylpentanoate
CID 54687944
9-benzyl-3-[cyclopropyl(phenyl)methyl]-4-hydroxy-7,8,9,9a-tetrahydro-6H-cyclohepta[b]pyran-2-one
CID 139692352
4-[cyclopropyl(phenyl)methyl]-3-hydroxy-2-[(E)-1-hydroxy-3-phenylprop-2-enyl]-2H-furan-5-one
CID 54691192
3-[cyclopropyl(phenyl)methyl]-4-hydroxy-9-(methoxymethyl)-5,6,7,8,9,9a-hexahydro-4aH-cyclohepta[b]pyran-2-one
CID 54691152
6-[1-(4-chlorophenyl)-3-cyclopropylpropan-2-yl]-4-hydroxy-3-[1-(5-methylthiophen-2-yl)propyl]pyran-2,5-dione
CID 70131066
4-hydroxy-3-(1-phenylpropyl)-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyran-2-one
CID 54690706
(4aR,7aS)-4-hydroxy-3-[(1S)-1-phenylpropyl]-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyran-2-one
CID 129406235
6-[1-(4-bromophenyl)butan-2-yl]-3-[cyclopropyl(phenyl)methyl]-4-hydroxypyran-2-one
CID 54720598

Frequently Asked Questions

What is the IUPAC name of 6-(1-chloropentan-3-yl)-3-[cyclopropyl(phenyl)methyl]-4-hydroxypyran-2,5-dione?
The IUPAC name of 6-(1-chloropentan-3-yl)-3-[cyclopropyl(phenyl)methyl]-4-hydroxypyran-2,5-dione (CID 70121398) is 6-(1-chloropentan-3-yl)-3-[cyclopropyl(phenyl)methyl]-4-hydroxypyran-2,5-dione.
What is the SMILES notation for 6-(1-chloropentan-3-yl)-3-[cyclopropyl(phenyl)methyl]-4-hydroxypyran-2,5-dione?
The canonical SMILES for 6-(1-chloropentan-3-yl)-3-[cyclopropyl(phenyl)methyl]-4-hydroxypyran-2,5-dione is CCC(CCCl)C1OC(=O)C(C(c2ccccc2)C2CC2)=C(O)C1=O.
What is the InChIKey of 6-(1-chloropentan-3-yl)-3-[cyclopropyl(phenyl)methyl]-4-hydroxypyran-2,5-dione?
The InChIKey is XNCMYUIIPPIPGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClO4/c1-2-12(10-11-21)19-18(23)17(22)16(20(24)25-19)15(14-8-9-14)13-6-4-3-5-7-13/h3-7,12,14-15,19,22H,2,8-11H2,1H3.
What are the key properties of 6-(1-chloropentan-3-yl)-3-[cyclopropyl(phenyl)methyl]-4-hydroxypyran-2,5-dione?
6-(1-chloropentan-3-yl)-3-[cyclopropyl(phenyl)methyl]-4-hydroxypyran-2,5-dione has a molecular weight of 362.85 g/mol, XLogP of 4.14, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-chloropentan-3-yl)-3-[cyclopropyl(phenyl)methyl]-4-hydroxypyran-2,5-dione is sourced from PubChem (CID 70121398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).