dimethyl 2-[1-(1,3-benzodioxol-5-yl)-3-(3-nitrophenyl)prop-2-enyl]propanedioate

C21H19NO8 — CID 70120503

IUPACdimethyl 2-[1-(1,3-benzodioxol-5-yl)-3-(3-nitrophenyl)prop-2-enyl]propanedioate
SMILESCOC(=O)C(C(=O)OC)C(C=Cc1cccc([N+](=O)[O-])c1)c1ccc2c(c1)OCO2
InChIInChI=1S/C21H19NO8/c1-27-20(23)19(21(24)28-2)16(14-7-9-17-18(11-14)30-12-29-17)8-6-13-4-3-5-15(10-13)22(25)26/h3-11,16,19H,12H2,1-2H3
InChIKeyDYGZKZXBGRSMKY-UHFFFAOYSA-N
MW413.38 g/mol
LogP3.08
Rot. Bonds7

About dimethyl 2-[1-(1,3-benzodioxol-5-yl)-3-(3-nitrophenyl)prop-2-enyl]propanedioate

dimethyl 2-[1-(1,3-benzodioxol-5-yl)-3-(3-nitrophenyl)prop-2-enyl]propanedioate (PubChem CID 70120503) has the molecular formula C21H19NO8 and a molecular weight of 413.38 g/mol. Its IUPAC name is dimethyl 2-[1-(1,3-benzodioxol-5-yl)-3-(3-nitrophenyl)prop-2-enyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[1-(1,3-benzodioxol-5-yl)-3-(3-nitrophenyl)prop-2-enyl]propanedioate
PubChem CID70120503
Molecular FormulaC21H19NO8
Molecular Weight413.38 g/mol
Exact Mass413.11
IUPAC Namedimethyl 2-[1-(1,3-benzodioxol-5-yl)-3-(3-nitrophenyl)prop-2-enyl]propanedioate
SMILESCOC(=O)C(C(=O)OC)C(C=Cc1cccc([N+](=O)[O-])c1)c1ccc2c(c1)OCO2
InChIInChI=1S/C21H19NO8/c1-27-20(23)19(21(24)28-2)16(14-7-9-17-18(11-14)30-12-29-17)8-6-13-4-3-5-15(10-13)22(25)26/h3-11,16,19H,12H2,1-2H3
InChIKeyDYGZKZXBGRSMKY-UHFFFAOYSA-N
XLogP3.08
TPSA114.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.38
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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

[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 8760854
dimethyl (2S,4R)-2,4-diacetyl-3-(3-nitrophenyl)pentanedioate
CID 26975254
[1,3-benzodioxol-5-yl(nitro)methyl] methyl carbonate
CID 162639433
(2R)-N-(1,3-benzodioxol-5-yl)-2-(3-nitrophenoxy)propanamide
CID 7865187
(2S)-N-(1,3-benzodioxol-5-yl)-2-(3-nitrophenoxy)propanamide
CID 7865185
methyl (2S)-2-amino-3-(1,3-benzodioxol-5-yl)-3-hydroxypropanoate
CID 70462401
(2R)-2-(1,3-benzodioxol-5-ylamino)-N-(3-nitrophenyl)propanamide
CID 2466995
methyl (Z)-3-(1,3-benzodioxol-5-yl)-2-[(3-nitrobenzoyl)amino]prop-2-enoate
CID 40612940
N-[[(E)-4-(1,3-benzodioxol-5-yl)but-3-en-2-ylidene]amino]-3-nitrobenzamide
CID 1351487
1-[(Z)-3-(4-chlorophenyl)-3-methoxyprop-1-enyl]-3-nitrobenzene
CID 70424303
5-(3-nitrophenyl)-1,3-benzodioxole
CID 71197366
1-(3-nitrophenyl)prop-1-en-2-yl acetate
CID 131853460

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[1-(1,3-benzodioxol-5-yl)-3-(3-nitrophenyl)prop-2-enyl]propanedioate?
The IUPAC name of dimethyl 2-[1-(1,3-benzodioxol-5-yl)-3-(3-nitrophenyl)prop-2-enyl]propanedioate (CID 70120503) is dimethyl 2-[1-(1,3-benzodioxol-5-yl)-3-(3-nitrophenyl)prop-2-enyl]propanedioate.
What is the SMILES notation for dimethyl 2-[1-(1,3-benzodioxol-5-yl)-3-(3-nitrophenyl)prop-2-enyl]propanedioate?
The canonical SMILES for dimethyl 2-[1-(1,3-benzodioxol-5-yl)-3-(3-nitrophenyl)prop-2-enyl]propanedioate is COC(=O)C(C(=O)OC)C(C=Cc1cccc([N+](=O)[O-])c1)c1ccc2c(c1)OCO2.
What is the InChIKey of dimethyl 2-[1-(1,3-benzodioxol-5-yl)-3-(3-nitrophenyl)prop-2-enyl]propanedioate?
The InChIKey is DYGZKZXBGRSMKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO8/c1-27-20(23)19(21(24)28-2)16(14-7-9-17-18(11-14)30-12-29-17)8-6-13-4-3-5-15(10-13)22(25)26/h3-11,16,19H,12H2,1-2H3.
What are the key properties of dimethyl 2-[1-(1,3-benzodioxol-5-yl)-3-(3-nitrophenyl)prop-2-enyl]propanedioate?
dimethyl 2-[1-(1,3-benzodioxol-5-yl)-3-(3-nitrophenyl)prop-2-enyl]propanedioate has a molecular weight of 413.38 g/mol, XLogP of 3.08, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[1-(1,3-benzodioxol-5-yl)-3-(3-nitrophenyl)prop-2-enyl]propanedioate is sourced from PubChem (CID 70120503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).