propan-2-yl 2-acetyl-5-(4-chlorophenyl)-5-methoxypentanoate

C17H23ClO4 — CID 18370903

IUPACpropan-2-yl 2-acetyl-5-(4-chlorophenyl)-5-methoxypentanoate
SMILESCOC(CCC(C(C)=O)C(=O)OC(C)C)c1ccc(Cl)cc1
InChIInChI=1S/C17H23ClO4/c1-11(2)22-17(20)15(12(3)19)9-10-16(21-4)13-5-7-14(18)8-6-13/h5-8,11,15-16H,9-10H2,1-4H3
InChIKeyQYIWNSHNJKFVIP-UHFFFAOYSA-N
MW326.82 g/mol
LogP3.96
Rot. Bonds8

About propan-2-yl 2-acetyl-5-(4-chlorophenyl)-5-methoxypentanoate

propan-2-yl 2-acetyl-5-(4-chlorophenyl)-5-methoxypentanoate (PubChem CID 18370903) has the molecular formula C17H23ClO4 and a molecular weight of 326.82 g/mol. Its IUPAC name is propan-2-yl 2-acetyl-5-(4-chlorophenyl)-5-methoxypentanoate.

Molecular Properties

Compound Namepropan-2-yl 2-acetyl-5-(4-chlorophenyl)-5-methoxypentanoate
PubChem CID18370903
Molecular FormulaC17H23ClO4
Molecular Weight326.82 g/mol
Exact Mass326.13
IUPAC Namepropan-2-yl 2-acetyl-5-(4-chlorophenyl)-5-methoxypentanoate
SMILESCOC(CCC(C(C)=O)C(=O)OC(C)C)c1ccc(Cl)cc1
InChIInChI=1S/C17H23ClO4/c1-11(2)22-17(20)15(12(3)19)9-10-16(21-4)13-5-7-14(18)8-6-13/h5-8,11,15-16H,9-10H2,1-4H3
InChIKeyQYIWNSHNJKFVIP-UHFFFAOYSA-N
XLogP3.96
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.82
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-acetyl-5-(4-chlorophenyl)-5-methoxypentanoic acid
CID 57317935
(5S)-2-amino-5-(4-chlorophenyl)-5-methoxypentan-1-ol
CID 67179417
(3S)-3-(4-chlorophenyl)-3-methoxypropanehydrazide
CID 125467780
2-(4-chlorophenyl)-2-methoxyethanamine;hydrochloride
CID 54595525
[(1R)-1-(4-chlorophenyl)-2-hydroxyethyl] carbamate
CID 175035515
[(1S)-2-chloro-1-(4-chlorophenyl)ethyl] acetate
CID 102028117
tert-butyl N-[(3S)-3-(4-chlorophenyl)-3-methoxypropyl]carbamate
CID 153329637
[(1S)-1-(4-chlorophenyl)ethyl] carbamate
CID 174363782
benzyl 2-acetyl-5-(4-methylphenyl)-5-propan-2-yloxypentanoate
CID 18370641
(3S)-3-(4-chlorophenyl)butan-2-one
CID 94841773
(3R)-3-(4-chlorophenyl)butan-2-one
CID 90139633
3-(4-chlorophenyl)butan-2-one
CID 21269944

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-acetyl-5-(4-chlorophenyl)-5-methoxypentanoate?
The IUPAC name of propan-2-yl 2-acetyl-5-(4-chlorophenyl)-5-methoxypentanoate (CID 18370903) is propan-2-yl 2-acetyl-5-(4-chlorophenyl)-5-methoxypentanoate.
What is the SMILES notation for propan-2-yl 2-acetyl-5-(4-chlorophenyl)-5-methoxypentanoate?
The canonical SMILES for propan-2-yl 2-acetyl-5-(4-chlorophenyl)-5-methoxypentanoate is COC(CCC(C(C)=O)C(=O)OC(C)C)c1ccc(Cl)cc1.
What is the InChIKey of propan-2-yl 2-acetyl-5-(4-chlorophenyl)-5-methoxypentanoate?
The InChIKey is QYIWNSHNJKFVIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClO4/c1-11(2)22-17(20)15(12(3)19)9-10-16(21-4)13-5-7-14(18)8-6-13/h5-8,11,15-16H,9-10H2,1-4H3.
What are the key properties of propan-2-yl 2-acetyl-5-(4-chlorophenyl)-5-methoxypentanoate?
propan-2-yl 2-acetyl-5-(4-chlorophenyl)-5-methoxypentanoate has a molecular weight of 326.82 g/mol, XLogP of 3.96, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-acetyl-5-(4-chlorophenyl)-5-methoxypentanoate is sourced from PubChem (CID 18370903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).