(E)-3-(1,3-benzodioxol-5-yl)-N-[4-[4-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-3-methoxyphenyl]-2-methoxyphenyl]prop-2-enamide

C34H28N2O8 — CID 6112591

IUPAC(E)-3-(1,3-benzodioxol-5-yl)-N-[4-[4-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-3-methoxyphenyl]-2-methoxyphenyl]prop-2-enamide
SMILESCOc1cc(-c2ccc(NC(=O)/C=C/c3ccc4c(c3)OCO4)c(OC)c2)ccc1NC(=O)/C=C/c1ccc2c(c1)OCO2
InChIInChI=1S/C34H28N2O8/c1-39-29-17-23(7-9-25(29)35-33(37)13-5-21-3-11-27-31(15-21)43-19-41-27)24-8-10-26(30(18-24)40-2)36-34(38)14-6-22-4-12-28-32(16-22)44-20-42-28/h3-18H,19-20H2,1-2H3,(H,35,37)(H,36,38)/b13-5+,14-6+
InChIKeyUWUVJGMKUANLBJ-ACFHMISVSA-N
MW592.60 g/mol
LogP6.13
Rot. Bonds9

About (E)-3-(1,3-benzodioxol-5-yl)-N-[4-[4-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-3-methoxyphenyl]-2-methoxyphenyl]prop-2-enamide

(E)-3-(1,3-benzodioxol-5-yl)-N-[4-[4-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-3-methoxyphenyl]-2-methoxyphenyl]prop-2-enamide (PubChem CID 6112591) has the molecular formula C34H28N2O8 and a molecular weight of 592.60 g/mol. Its IUPAC name is (E)-3-(1,3-benzodioxol-5-yl)-N-[4-[4-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-3-methoxyphenyl]-2-methoxyphenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1,3-benzodioxol-5-yl)-N-[4-[4-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-3-methoxyphenyl]-2-methoxyphenyl]prop-2-enamide
PubChem CID6112591
Molecular FormulaC34H28N2O8
Molecular Weight592.60 g/mol
Exact Mass592.18
IUPAC Name(E)-3-(1,3-benzodioxol-5-yl)-N-[4-[4-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-3-methoxyphenyl]-2-methoxyphenyl]prop-2-enamide
SMILESCOc1cc(-c2ccc(NC(=O)/C=C/c3ccc4c(c3)OCO4)c(OC)c2)ccc1NC(=O)/C=C/c1ccc2c(c1)OCO2
InChIInChI=1S/C34H28N2O8/c1-39-29-17-23(7-9-25(29)35-33(37)13-5-21-3-11-27-31(15-21)43-19-41-27)24-8-10-26(30(18-24)40-2)36-34(38)14-6-22-4-12-28-32(16-22)44-20-42-28/h3-18H,19-20H2,1-2H3,(H,35,37)(H,36,38)/b13-5+,14-6+
InChIKeyUWUVJGMKUANLBJ-ACFHMISVSA-N
XLogP6.13
TPSA113.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.60
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(1,3-benzodioxol-5-yl)-N-(2-methoxyphenyl)prop-2-enamide
CID 3922353
3-(1,3-benzodioxol-5-yl)-N-(5-chloro-2-methoxyphenyl)prop-2-enamide
CID 4263710
N-[2-methoxy-4-[3-methoxy-4-[3-(4-methylphenyl)prop-2-enoylamino]phenyl]phenyl]-3-(4-methylphenyl)prop-2-enamide
CID 4200270
(E)-3-(1,3-benzodioxol-5-yl)-N-[5-(dimethylsulfamoyl)-2-methoxyphenyl]prop-2-enamide
CID 7921757
(E)-3-(1,3-benzodioxol-5-yl)-N-(8-methoxyquinolin-5-yl)prop-2-enamide
CID 60575422
(E)-3-(4-fluorophenyl)-N-[4-[4-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-3-methoxyphenyl]-2-methoxyphenyl]prop-2-enamide
CID 6108914
(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2,5-dimethoxyphenyl)prop-2-enamide
CID 17416575
3-(1,3-benzodioxol-5-yl)-N-(4-methoxy-2-nitrophenyl)prop-2-enamide
CID 2787554
(Z)-3-(1,3-benzodioxol-5-yl)-N-methoxyprop-2-enamide
CID 94654403
(E)-N-(1,3-benzodioxol-5-yl)-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide
CID 9042657
(E)-3-(3-chlorophenyl)-N-[4-[4-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]-3-methoxyphenyl]-2-methoxyphenyl]prop-2-enamide
CID 6167581
[2-(2,4-dimethoxyanilino)-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 2555819

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-[4-[4-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-3-methoxyphenyl]-2-methoxyphenyl]prop-2-enamide?
The IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-[4-[4-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-3-methoxyphenyl]-2-methoxyphenyl]prop-2-enamide (CID 6112591) is (E)-3-(1,3-benzodioxol-5-yl)-N-[4-[4-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-3-methoxyphenyl]-2-methoxyphenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(1,3-benzodioxol-5-yl)-N-[4-[4-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-3-methoxyphenyl]-2-methoxyphenyl]prop-2-enamide?
The canonical SMILES for (E)-3-(1,3-benzodioxol-5-yl)-N-[4-[4-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-3-methoxyphenyl]-2-methoxyphenyl]prop-2-enamide is COc1cc(-c2ccc(NC(=O)/C=C/c3ccc4c(c3)OCO4)c(OC)c2)ccc1NC(=O)/C=C/c1ccc2c(c1)OCO2.
What is the InChIKey of (E)-3-(1,3-benzodioxol-5-yl)-N-[4-[4-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-3-methoxyphenyl]-2-methoxyphenyl]prop-2-enamide?
The InChIKey is UWUVJGMKUANLBJ-ACFHMISVSA-N. The full InChI is InChI=1S/C34H28N2O8/c1-39-29-17-23(7-9-25(29)35-33(37)13-5-21-3-11-27-31(15-21)43-19-41-27)24-8-10-26(30(18-24)40-2)36-34(38)14-6-22-4-12-28-32(16-22)44-20-42-28/h3-18H,19-20H2,1-2H3,(H,35,37)(H,36,38)/b13-5+,14-6+.
What are the key properties of (E)-3-(1,3-benzodioxol-5-yl)-N-[4-[4-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-3-methoxyphenyl]-2-methoxyphenyl]prop-2-enamide?
(E)-3-(1,3-benzodioxol-5-yl)-N-[4-[4-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-3-methoxyphenyl]-2-methoxyphenyl]prop-2-enamide has a molecular weight of 592.60 g/mol, XLogP of 6.13, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzodioxol-5-yl)-N-[4-[4-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-3-methoxyphenyl]-2-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 6112591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).