[3-acetamido-4-acetyloxy-1-(4-chlorophenyl)-5-methylhexan-2-yl] acetate

C19H26ClNO5 — CID 22073341

IUPAC[3-acetamido-4-acetyloxy-1-(4-chlorophenyl)-5-methylhexan-2-yl] acetate
SMILESCC(=O)NC(C(Cc1ccc(Cl)cc1)OC(C)=O)C(OC(C)=O)C(C)C
InChIInChI=1S/C19H26ClNO5/c1-11(2)19(26-14(5)24)18(21-12(3)22)17(25-13(4)23)10-15-6-8-16(20)9-7-15/h6-9,11,17-19H,10H2,1-5H3,(H,21,22)
InChIKeyILNSSRXDHDJXAQ-UHFFFAOYSA-N
MW383.87 g/mol
LogP2.91
Rot. Bonds8

About [3-acetamido-4-acetyloxy-1-(4-chlorophenyl)-5-methylhexan-2-yl] acetate

[3-acetamido-4-acetyloxy-1-(4-chlorophenyl)-5-methylhexan-2-yl] acetate (PubChem CID 22073341) has the molecular formula C19H26ClNO5 and a molecular weight of 383.87 g/mol. Its IUPAC name is [3-acetamido-4-acetyloxy-1-(4-chlorophenyl)-5-methylhexan-2-yl] acetate.

Molecular Properties

Compound Name[3-acetamido-4-acetyloxy-1-(4-chlorophenyl)-5-methylhexan-2-yl] acetate
PubChem CID22073341
Molecular FormulaC19H26ClNO5
Molecular Weight383.87 g/mol
Exact Mass383.15
IUPAC Name[3-acetamido-4-acetyloxy-1-(4-chlorophenyl)-5-methylhexan-2-yl] acetate
SMILESCC(=O)NC(C(Cc1ccc(Cl)cc1)OC(C)=O)C(OC(C)=O)C(C)C
InChIInChI=1S/C19H26ClNO5/c1-11(2)19(26-14(5)24)18(21-12(3)22)17(25-13(4)23)10-15-6-8-16(20)9-7-15/h6-9,11,17-19H,10H2,1-5H3,(H,21,22)
InChIKeyILNSSRXDHDJXAQ-UHFFFAOYSA-N
XLogP2.91
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.87
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(4-chlorophenyl)-3-oxobutan-2-yl]acetamide
CID 22111327
N-[3-(4-chlorophenyl)-1,1,1-trifluoropropan-2-yl]acetamide
CID 135065921
N-[1-(4-chlorophenyl)propan-2-yl]-2-methylpropanamide
CID 60769951
N-[(2R)-1-(4-chlorophenyl)propan-2-yl]-2-methoxyacetamide
CID 51948159
methyl (2S)-3-(4-chlorophenyl)-2-methylpropanoate
CID 40999700
methyl (2R)-2-amino-3-(4-chlorophenyl)propanoate
CID 827422
[3-amino-1-(4-hydroxyphenyl)butan-2-yl] acetate
CID 66681002
ethane;N-[1-(4-fluorophenyl)propan-2-yl]acetamide
CID 166127802
2-acetamido-3-(4-chlorophenyl)propanoic acid;(2S)-2-amino-3-(4-chlorophenyl)propanoic acid
CID 158648448
4-(4-chlorophenyl)-3-(propan-2-ylamino)butan-2-one
CID 59295770
2-[1-(4-chlorophenyl)propan-2-ylamino]propanoic acid
CID 66173510
(3-amino-1-phenylbutan-2-yl) acetate
CID 66681091

Frequently Asked Questions

What is the IUPAC name of [3-acetamido-4-acetyloxy-1-(4-chlorophenyl)-5-methylhexan-2-yl] acetate?
The IUPAC name of [3-acetamido-4-acetyloxy-1-(4-chlorophenyl)-5-methylhexan-2-yl] acetate (CID 22073341) is [3-acetamido-4-acetyloxy-1-(4-chlorophenyl)-5-methylhexan-2-yl] acetate.
What is the SMILES notation for [3-acetamido-4-acetyloxy-1-(4-chlorophenyl)-5-methylhexan-2-yl] acetate?
The canonical SMILES for [3-acetamido-4-acetyloxy-1-(4-chlorophenyl)-5-methylhexan-2-yl] acetate is CC(=O)NC(C(Cc1ccc(Cl)cc1)OC(C)=O)C(OC(C)=O)C(C)C.
What is the InChIKey of [3-acetamido-4-acetyloxy-1-(4-chlorophenyl)-5-methylhexan-2-yl] acetate?
The InChIKey is ILNSSRXDHDJXAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26ClNO5/c1-11(2)19(26-14(5)24)18(21-12(3)22)17(25-13(4)23)10-15-6-8-16(20)9-7-15/h6-9,11,17-19H,10H2,1-5H3,(H,21,22).
What are the key properties of [3-acetamido-4-acetyloxy-1-(4-chlorophenyl)-5-methylhexan-2-yl] acetate?
[3-acetamido-4-acetyloxy-1-(4-chlorophenyl)-5-methylhexan-2-yl] acetate has a molecular weight of 383.87 g/mol, XLogP of 2.91, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-acetamido-4-acetyloxy-1-(4-chlorophenyl)-5-methylhexan-2-yl] acetate is sourced from PubChem (CID 22073341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).