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

C20H17NO8 — CID 7716605

IUPAC[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate
SMILESCOc1ccc(C(=O)[C@@H](C)OC(=O)/C=C/c2cc3c(cc2[N+](=O)[O-])OCO3)cc1
InChIInChI=1S/C20H17NO8/c1-12(20(23)13-3-6-15(26-2)7-4-13)29-19(22)8-5-14-9-17-18(28-11-27-17)10-16(14)21(24)25/h3-10,12H,11H2,1-2H3/b8-5+/t12-/m1/s1
InChIKeyUKSMIHPBJVMDIR-FZKGZDJFSA-N
MW399.36 g/mol
LogP3.16
Rot. Bonds7

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

[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate (PubChem CID 7716605) has the molecular formula C20H17NO8 and a molecular weight of 399.36 g/mol. Its IUPAC name is [(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate.

Molecular Properties

Compound Name[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate
PubChem CID7716605
Molecular FormulaC20H17NO8
Molecular Weight399.36 g/mol
Exact Mass399.10
IUPAC Name[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate
SMILESCOc1ccc(C(=O)[C@@H](C)OC(=O)/C=C/c2cc3c(cc2[N+](=O)[O-])OCO3)cc1
InChIInChI=1S/C20H17NO8/c1-12(20(23)13-3-6-15(26-2)7-4-13)29-19(22)8-5-14-9-17-18(28-11-27-17)10-16(14)21(24)25/h3-10,12H,11H2,1-2H3/b8-5+/t12-/m1/s1
InChIKeyUKSMIHPBJVMDIR-FZKGZDJFSA-N
XLogP3.16
TPSA114.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.36
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-(3,4-dimethylphenyl)-1-oxopropan-2-yl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 7716591
methyl 3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 86018632
[(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8958821
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 7716595
[(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8958822
(3,4-dimethylphenyl) (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 9192248
[(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
methyl 4-[[(E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]oxymethyl]benzoate
CID 7716466
[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
[2-(2-methoxyanilino)-2-oxoethyl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 7716519

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate?
The IUPAC name of [(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate (CID 7716605) is [(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate.
What is the SMILES notation for [(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate?
The canonical SMILES for [(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate is COc1ccc(C(=O)[C@@H](C)OC(=O)/C=C/c2cc3c(cc2[N+](=O)[O-])OCO3)cc1.
What is the InChIKey of [(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate?
The InChIKey is UKSMIHPBJVMDIR-FZKGZDJFSA-N. The full InChI is InChI=1S/C20H17NO8/c1-12(20(23)13-3-6-15(26-2)7-4-13)29-19(22)8-5-14-9-17-18(28-11-27-17)10-16(14)21(24)25/h3-10,12H,11H2,1-2H3/b8-5+/t12-/m1/s1.
What are the key properties of [(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate?
[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate has a molecular weight of 399.36 g/mol, XLogP of 3.16, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate is sourced from PubChem (CID 7716605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).