(3R)-3-(3,4-dimethoxyphenyl)-4-methyl-4-nitro-1-phenylpentan-1-one

C20H23NO5 — CID 101184132

IUPAC(3R)-3-(3,4-dimethoxyphenyl)-4-methyl-4-nitro-1-phenylpentan-1-one
SMILESCOc1ccc([C@@H](CC(=O)c2ccccc2)C(C)(C)[N+](=O)[O-])cc1OC
InChIInChI=1S/C20H23NO5/c1-20(2,21(23)24)16(13-17(22)14-8-6-5-7-9-14)15-10-11-18(25-3)19(12-15)26-4/h5-12,16H,13H2,1-4H3/t16-/m1/s1
InChIKeyAZCQJHPEWXYWGB-MRXNPFEDSA-N
MW357.41 g/mol
LogP4.12
Rot. Bonds8

About (3R)-3-(3,4-dimethoxyphenyl)-4-methyl-4-nitro-1-phenylpentan-1-one

(3R)-3-(3,4-dimethoxyphenyl)-4-methyl-4-nitro-1-phenylpentan-1-one (PubChem CID 101184132) has the molecular formula C20H23NO5 and a molecular weight of 357.41 g/mol. Its IUPAC name is (3R)-3-(3,4-dimethoxyphenyl)-4-methyl-4-nitro-1-phenylpentan-1-one.

Molecular Properties

Compound Name(3R)-3-(3,4-dimethoxyphenyl)-4-methyl-4-nitro-1-phenylpentan-1-one
PubChem CID101184132
Molecular FormulaC20H23NO5
Molecular Weight357.41 g/mol
Exact Mass357.16
IUPAC Name(3R)-3-(3,4-dimethoxyphenyl)-4-methyl-4-nitro-1-phenylpentan-1-one
SMILESCOc1ccc([C@@H](CC(=O)c2ccccc2)C(C)(C)[N+](=O)[O-])cc1OC
InChIInChI=1S/C20H23NO5/c1-20(2,21(23)24)16(13-17(22)14-8-6-5-7-9-14)15-10-11-18(25-3)19(12-15)26-4/h5-12,16H,13H2,1-4H3/t16-/m1/s1
InChIKeyAZCQJHPEWXYWGB-MRXNPFEDSA-N
XLogP4.12
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

1-(3-bromophenyl)-4-methyl-4-nitro-3-phenylpentan-1-one
CID 101131060
1-(3-bromophenyl)-4-methyl-3-naphthalen-2-yl-4-nitropentan-1-one
CID 11464460
4-(1-chloro-2-methyl-2-nitropropyl)-1,2-dimethoxybenzene
CID 13020595
(4S)-4-(3,4-dimethoxyphenyl)-5-nitropentan-2-one
CID 46201853
2,2-bis(3,4-dimethoxyphenyl)-1-phenylethanone
CID 71357609
4-methyl-4-nitro-1,3,5-triphenylpentan-1-one
CID 13227157
4-(benzenesulfonyl)-4-fluoro-3-(4-methoxyphenyl)-4-nitro-1-phenylbutan-1-one
CID 102284536
3-(3,4-dimethoxyphenyl)-3-(4-iodoanilino)-1-phenylpropan-1-one
CID 132592017
1,5-diphenyl-3-(3,4,5-trimethoxyphenyl)pentane-1,5-dione
CID 2731026
4,4,4-trifluoro-3-(4-methoxyphenyl)-1-phenylbutan-1-one
CID 71421950
3-(3-chloroanilino)-3-(3,4-dimethoxyphenyl)-1-phenylpropan-1-one
CID 132592112
4-(4-hydroxyphenyl)-5-methyl-5-nitrohexan-2-one
CID 16720259

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(3,4-dimethoxyphenyl)-4-methyl-4-nitro-1-phenylpentan-1-one?
The IUPAC name of (3R)-3-(3,4-dimethoxyphenyl)-4-methyl-4-nitro-1-phenylpentan-1-one (CID 101184132) is (3R)-3-(3,4-dimethoxyphenyl)-4-methyl-4-nitro-1-phenylpentan-1-one.
What is the SMILES notation for (3R)-3-(3,4-dimethoxyphenyl)-4-methyl-4-nitro-1-phenylpentan-1-one?
The canonical SMILES for (3R)-3-(3,4-dimethoxyphenyl)-4-methyl-4-nitro-1-phenylpentan-1-one is COc1ccc([C@@H](CC(=O)c2ccccc2)C(C)(C)[N+](=O)[O-])cc1OC.
What is the InChIKey of (3R)-3-(3,4-dimethoxyphenyl)-4-methyl-4-nitro-1-phenylpentan-1-one?
The InChIKey is AZCQJHPEWXYWGB-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H23NO5/c1-20(2,21(23)24)16(13-17(22)14-8-6-5-7-9-14)15-10-11-18(25-3)19(12-15)26-4/h5-12,16H,13H2,1-4H3/t16-/m1/s1.
What are the key properties of (3R)-3-(3,4-dimethoxyphenyl)-4-methyl-4-nitro-1-phenylpentan-1-one?
(3R)-3-(3,4-dimethoxyphenyl)-4-methyl-4-nitro-1-phenylpentan-1-one has a molecular weight of 357.41 g/mol, XLogP of 4.12, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(3,4-dimethoxyphenyl)-4-methyl-4-nitro-1-phenylpentan-1-one is sourced from PubChem (CID 101184132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).