benzyl 3-acetyl-4-(3-nitrophenyl)-5-oxoheptanoate

C22H23NO6 — CID 152631283

IUPACbenzyl 3-acetyl-4-(3-nitrophenyl)-5-oxoheptanoate
SMILESCCC(=O)C(c1cccc([N+](=O)[O-])c1)C(CC(=O)OCc1ccccc1)C(C)=O
InChIInChI=1S/C22H23NO6/c1-3-20(25)22(17-10-7-11-18(12-17)23(27)28)19(15(2)24)13-21(26)29-14-16-8-5-4-6-9-16/h4-12,19,22H,3,13-14H2,1-2H3
InChIKeyZDOUBBXMEDVITC-UHFFFAOYSA-N
MW397.43 g/mol
LogP4.00
Rot. Bonds10

About benzyl 3-acetyl-4-(3-nitrophenyl)-5-oxoheptanoate

benzyl 3-acetyl-4-(3-nitrophenyl)-5-oxoheptanoate (PubChem CID 152631283) has the molecular formula C22H23NO6 and a molecular weight of 397.43 g/mol. Its IUPAC name is benzyl 3-acetyl-4-(3-nitrophenyl)-5-oxoheptanoate.

Molecular Properties

Compound Namebenzyl 3-acetyl-4-(3-nitrophenyl)-5-oxoheptanoate
PubChem CID152631283
Molecular FormulaC22H23NO6
Molecular Weight397.43 g/mol
Exact Mass397.15
IUPAC Namebenzyl 3-acetyl-4-(3-nitrophenyl)-5-oxoheptanoate
SMILESCCC(=O)C(c1cccc([N+](=O)[O-])c1)C(CC(=O)OCc1ccccc1)C(C)=O
InChIInChI=1S/C22H23NO6/c1-3-20(25)22(17-10-7-11-18(12-17)23(27)28)19(15(2)24)13-21(26)29-14-16-8-5-4-6-9-16/h4-12,19,22H,3,13-14H2,1-2H3
InChIKeyZDOUBBXMEDVITC-UHFFFAOYSA-N
XLogP4.00
TPSA103.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

benzyl (2S)-2-amino-2-(3-nitrophenyl)acetate
CID 141214961
ethyl 2-nitro-3-(3-nitrophenyl)-4-oxo-5-phenylpentanoate
CID 54208545
benzyl 3-(3-nitrophenyl)propanoate
CID 155323351
dibenzyl 2-[(1S)-2-nitro-1-phenylethyl]butanedioate
CID 102314373
benzyl N-[(1R)-2-(2-hydroxyethylamino)-1-(3-nitrophenyl)-2-oxoethyl]carbamate
CID 141350715
methyl (3R)-3-(3-nitrophenyl)pentanoate
CID 10776246
(S)-(3-nitrophenyl)-phenylmethanol
CID 15984760
3-[amino-(3-nitrophenyl)methyl]pentane-2,4-dione
CID 10444783
methyl 3-(3-nitrophenyl)-4-oxobutanoate
CID 102330966
benzyl N-(3-nitroanilino)carbamate
CID 11414973
benzyl (3S)-3-aminopentanoate
CID 89472657
benzyl (3S)-3-hydroxypentanoate
CID 131888436

Frequently Asked Questions

What is the IUPAC name of benzyl 3-acetyl-4-(3-nitrophenyl)-5-oxoheptanoate?
The IUPAC name of benzyl 3-acetyl-4-(3-nitrophenyl)-5-oxoheptanoate (CID 152631283) is benzyl 3-acetyl-4-(3-nitrophenyl)-5-oxoheptanoate.
What is the SMILES notation for benzyl 3-acetyl-4-(3-nitrophenyl)-5-oxoheptanoate?
The canonical SMILES for benzyl 3-acetyl-4-(3-nitrophenyl)-5-oxoheptanoate is CCC(=O)C(c1cccc([N+](=O)[O-])c1)C(CC(=O)OCc1ccccc1)C(C)=O.
What is the InChIKey of benzyl 3-acetyl-4-(3-nitrophenyl)-5-oxoheptanoate?
The InChIKey is ZDOUBBXMEDVITC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO6/c1-3-20(25)22(17-10-7-11-18(12-17)23(27)28)19(15(2)24)13-21(26)29-14-16-8-5-4-6-9-16/h4-12,19,22H,3,13-14H2,1-2H3.
What are the key properties of benzyl 3-acetyl-4-(3-nitrophenyl)-5-oxoheptanoate?
benzyl 3-acetyl-4-(3-nitrophenyl)-5-oxoheptanoate has a molecular weight of 397.43 g/mol, XLogP of 4.00, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-acetyl-4-(3-nitrophenyl)-5-oxoheptanoate is sourced from PubChem (CID 152631283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).