[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate

C21H19NO7 — CID 7716591

IUPAC[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate
SMILESCc1ccc(C(=O)[C@@H](C)OC(=O)/C=C/c2cc3c(cc2[N+](=O)[O-])OCO3)cc1C
InChIInChI=1S/C21H19NO7/c1-12-4-5-16(8-13(12)2)21(24)14(3)29-20(23)7-6-15-9-18-19(28-11-27-18)10-17(15)22(25)26/h4-10,14H,11H2,1-3H3/b7-6+/t14-/m1/s1
InChIKeyFZUXARLSLAOTHH-PSKZRQQASA-N
MW397.38 g/mol
LogP3.77
Rot. Bonds6

About [(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate

[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate (PubChem CID 7716591) has the molecular formula C21H19NO7 and a molecular weight of 397.38 g/mol. Its IUPAC name is [(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate.

Molecular Properties

Compound Name[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate
PubChem CID7716591
Molecular FormulaC21H19NO7
Molecular Weight397.38 g/mol
Exact Mass397.12
IUPAC Name[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate
SMILESCc1ccc(C(=O)[C@@H](C)OC(=O)/C=C/c2cc3c(cc2[N+](=O)[O-])OCO3)cc1C
InChIInChI=1S/C21H19NO7/c1-12-4-5-16(8-13(12)2)21(24)14(3)29-20(23)7-6-15-9-18-19(28-11-27-18)10-17(15)22(25)26/h4-10,14H,11H2,1-3H3/b7-6+/t14-/m1/s1
InChIKeyFZUXARLSLAOTHH-PSKZRQQASA-N
XLogP3.77
TPSA104.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.38
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 7716605
(3,4-dimethylphenyl) (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 9192248
[(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8958821
[(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8958822
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 7716595
methyl 3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 86018632
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 7716562
[2-oxo-2-(4-propan-2-ylphenyl)ethyl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8654136
[2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethyl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 7716534
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 7716582
methyl 4-[[(E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]oxymethyl]benzoate
CID 7716466
(4-nitrophenyl)methyl (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8653212

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate?
The IUPAC name of [(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate (CID 7716591) is [(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate.
What is the SMILES notation for [(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate?
The canonical SMILES for [(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate is Cc1ccc(C(=O)[C@@H](C)OC(=O)/C=C/c2cc3c(cc2[N+](=O)[O-])OCO3)cc1C.
What is the InChIKey of [(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate?
The InChIKey is FZUXARLSLAOTHH-PSKZRQQASA-N. The full InChI is InChI=1S/C21H19NO7/c1-12-4-5-16(8-13(12)2)21(24)14(3)29-20(23)7-6-15-9-18-19(28-11-27-18)10-17(15)22(25)26/h4-10,14H,11H2,1-3H3/b7-6+/t14-/m1/s1.
What are the key properties of [(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate?
[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate has a molecular weight of 397.38 g/mol, XLogP of 3.77, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate is sourced from PubChem (CID 7716591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).