methyl (Z)-2-(1,3-benzodioxole-5-carbonyl)-3-(4-methoxyphenyl)prop-2-enoate

C19H16O6 — CID 102471158

IUPACmethyl (Z)-2-(1,3-benzodioxole-5-carbonyl)-3-(4-methoxyphenyl)prop-2-enoate
SMILESCOC(=O)/C(=C\c1ccc(OC)cc1)C(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C19H16O6/c1-22-14-6-3-12(4-7-14)9-15(19(21)23-2)18(20)13-5-8-16-17(10-13)25-11-24-16/h3-10H,11H2,1-2H3/b15-9-
InChIKeyVNPMQNBLNAZMBR-DHDCSXOGSA-N
MW340.33 g/mol
LogP2.86
Rot. Bonds5

About methyl (Z)-2-(1,3-benzodioxole-5-carbonyl)-3-(4-methoxyphenyl)prop-2-enoate

methyl (Z)-2-(1,3-benzodioxole-5-carbonyl)-3-(4-methoxyphenyl)prop-2-enoate (PubChem CID 102471158) has the molecular formula C19H16O6 and a molecular weight of 340.33 g/mol. Its IUPAC name is methyl (Z)-2-(1,3-benzodioxole-5-carbonyl)-3-(4-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-(1,3-benzodioxole-5-carbonyl)-3-(4-methoxyphenyl)prop-2-enoate
PubChem CID102471158
Molecular FormulaC19H16O6
Molecular Weight340.33 g/mol
Exact Mass340.09
IUPAC Namemethyl (Z)-2-(1,3-benzodioxole-5-carbonyl)-3-(4-methoxyphenyl)prop-2-enoate
SMILESCOC(=O)/C(=C\c1ccc(OC)cc1)C(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C19H16O6/c1-22-14-6-3-12(4-7-14)9-15(19(21)23-2)18(20)13-5-8-16-17(10-13)25-11-24-16/h3-10H,11H2,1-2H3/b15-9-
InChIKeyVNPMQNBLNAZMBR-DHDCSXOGSA-N
XLogP2.86
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.33
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propane-1,3-dione
CID 13263263
(Z)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-methoxyphenyl)prop-2-enoic acid
CID 83950930
[4-[2-(1,3-benzodioxol-5-yl)but-1-enyl]phenyl] acetate
CID 154290706
2-methoxycarbonyl-3-(4-methoxyphenyl)prop-2-enoic acid
CID 3653010
N-[1-(1,3-benzodioxol-5-yl)-3-hydrazinyl-3-oxoprop-1-en-2-yl]-4-methoxybenzamide
CID 3844545
methyl (2Z)-3-(1,3-benzodioxol-5-ylmethyl)-2-(1,3-benzodioxol-5-ylmethylidene)but-3-enoate
CID 11035923
N-[(Z)-1-(4-methoxyphenyl)ethylideneamino]-1,3-benzodioxole-5-carboxamide
CID 6255410
2-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)but-1-ene-1,4-dione
CID 89348583
ethyl (Z)-3-(1,3-benzodioxol-5-yl)-2-benzoylprop-2-enoate
CID 6172846
(2E,3E)-2,3-bis(1,3-benzodioxol-5-ylmethylidene)butanedioic acid
CID 11090237
N-[2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethyl]-1,3-benzodioxole-5-carboxamide;hydrochloride
CID 18571746
(Z)-2-(1,3-benzodioxole-5-carbonyl)-3-(3,4-dimethoxyphenyl)prop-2-enenitrile
CID 47046491

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2-(1,3-benzodioxole-5-carbonyl)-3-(4-methoxyphenyl)prop-2-enoate?
The IUPAC name of methyl (Z)-2-(1,3-benzodioxole-5-carbonyl)-3-(4-methoxyphenyl)prop-2-enoate (CID 102471158) is methyl (Z)-2-(1,3-benzodioxole-5-carbonyl)-3-(4-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for methyl (Z)-2-(1,3-benzodioxole-5-carbonyl)-3-(4-methoxyphenyl)prop-2-enoate?
The canonical SMILES for methyl (Z)-2-(1,3-benzodioxole-5-carbonyl)-3-(4-methoxyphenyl)prop-2-enoate is COC(=O)/C(=C\c1ccc(OC)cc1)C(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of methyl (Z)-2-(1,3-benzodioxole-5-carbonyl)-3-(4-methoxyphenyl)prop-2-enoate?
The InChIKey is VNPMQNBLNAZMBR-DHDCSXOGSA-N. The full InChI is InChI=1S/C19H16O6/c1-22-14-6-3-12(4-7-14)9-15(19(21)23-2)18(20)13-5-8-16-17(10-13)25-11-24-16/h3-10H,11H2,1-2H3/b15-9-.
What are the key properties of methyl (Z)-2-(1,3-benzodioxole-5-carbonyl)-3-(4-methoxyphenyl)prop-2-enoate?
methyl (Z)-2-(1,3-benzodioxole-5-carbonyl)-3-(4-methoxyphenyl)prop-2-enoate has a molecular weight of 340.33 g/mol, XLogP of 2.86, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-(1,3-benzodioxole-5-carbonyl)-3-(4-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 102471158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).