methyl 6-[(E)-2-[6-[2-(ethoxycarbonylamino)ethyl]-1,3-benzodioxol-5-yl]ethenyl]-2,3-dimethoxybenzoate

C24H27NO8 — CID 155681677

IUPACmethyl 6-[(E)-2-[6-[2-(ethoxycarbonylamino)ethyl]-1,3-benzodioxol-5-yl]ethenyl]-2,3-dimethoxybenzoate
SMILESCCOC(=O)NCCc1cc2c(cc1/C=C/c1ccc(OC)c(OC)c1C(=O)OC)OCO2
InChIInChI=1S/C24H27NO8/c1-5-31-24(27)25-11-10-17-13-20-19(32-14-33-20)12-16(17)7-6-15-8-9-18(28-2)22(29-3)21(15)23(26)30-4/h6-9,12-13H,5,10-11,14H2,1-4H3,(H,25,27)/b7-6+
InChIKeyYNCFHRKEEKPHJB-VOTSOKGWSA-N
MW457.48 g/mol
LogP3.68
Rot. Bonds9

About methyl 6-[(E)-2-[6-[2-(ethoxycarbonylamino)ethyl]-1,3-benzodioxol-5-yl]ethenyl]-2,3-dimethoxybenzoate

methyl 6-[(E)-2-[6-[2-(ethoxycarbonylamino)ethyl]-1,3-benzodioxol-5-yl]ethenyl]-2,3-dimethoxybenzoate (PubChem CID 155681677) has the molecular formula C24H27NO8 and a molecular weight of 457.48 g/mol. Its IUPAC name is methyl 6-[(E)-2-[6-[2-(ethoxycarbonylamino)ethyl]-1,3-benzodioxol-5-yl]ethenyl]-2,3-dimethoxybenzoate.

Molecular Properties

Compound Namemethyl 6-[(E)-2-[6-[2-(ethoxycarbonylamino)ethyl]-1,3-benzodioxol-5-yl]ethenyl]-2,3-dimethoxybenzoate
PubChem CID155681677
Molecular FormulaC24H27NO8
Molecular Weight457.48 g/mol
Exact Mass457.17
IUPAC Namemethyl 6-[(E)-2-[6-[2-(ethoxycarbonylamino)ethyl]-1,3-benzodioxol-5-yl]ethenyl]-2,3-dimethoxybenzoate
SMILESCCOC(=O)NCCc1cc2c(cc1/C=C/c1ccc(OC)c(OC)c1C(=O)OC)OCO2
InChIInChI=1S/C24H27NO8/c1-5-31-24(27)25-11-10-17-13-20-19(32-14-33-20)12-16(17)7-6-15-8-9-18(28-2)22(29-3)21(15)23(26)30-4/h6-9,12-13H,5,10-11,14H2,1-4H3,(H,25,27)/b7-6+
InChIKeyYNCFHRKEEKPHJB-VOTSOKGWSA-N
XLogP3.68
TPSA101.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.48
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl 2,3-dimethoxy-6-[(E)-2-[6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-benzodioxol-5-yl]ethenyl]benzoate
CID 155681617
methyl 2,3-dimethoxy-6-[(E)-2-[6-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]-1,3-benzodioxol-5-yl]ethenyl]benzoate
CID 155681598
2,3-dimethoxy-6-[(E)-2-[4-methoxy-6-[2-(prop-2-enoxycarbonylamino)ethyl]-1,3-benzodioxol-5-yl]ethenyl]benzoic acid
CID 175074190
methyl 2,3-dimethoxy-6-[3-[4-methoxy-6-[2-(prop-2-enoxycarbonylamino)ethyl]-1,3-benzodioxol-5-yl]oxiran-2-yl]benzoate
CID 155681563
methyl 2,3-dimethoxy-6-[3-[4-methoxy-6-[2-(methoxycarbonylamino)ethyl]-1,3-benzodioxol-5-yl]oxiran-2-yl]benzoate
CID 155681592
methyl 2,3-dimethoxy-6-[(2S,3S)-3-[4-methoxy-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-benzodioxol-5-yl]oxiran-2-yl]benzoate
CID 155681601
methyl 6-[3-[6-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]-4-methoxy-1,3-benzodioxol-5-yl]oxiran-2-yl]-2,3-dimethoxybenzoate
CID 155681620
methyl 2,3-dimethoxy-6-[3-[4-methoxy-6-[2-[(4-methoxyphenyl)methoxycarbonylamino]ethyl]-1,3-benzodioxol-5-yl]oxiran-2-yl]benzoate
CID 155681590
methyl N-[2-(6-methyl-1,3-benzodioxol-5-yl)ethyl]carbamate
CID 115190728
ethyl N-[2-(3,4,5-trimethoxyphenyl)ethyl]carbamate
CID 113095674
ethyl N-[2-(1,3-benzodioxol-5-yloxy)ethyl]carbamate
CID 113101754
tert-butyl N-[2-(3,4-dimethoxy-2-methylphenyl)ethyl]carbamate
CID 142979716

Frequently Asked Questions

What is the IUPAC name of methyl 6-[(E)-2-[6-[2-(ethoxycarbonylamino)ethyl]-1,3-benzodioxol-5-yl]ethenyl]-2,3-dimethoxybenzoate?
The IUPAC name of methyl 6-[(E)-2-[6-[2-(ethoxycarbonylamino)ethyl]-1,3-benzodioxol-5-yl]ethenyl]-2,3-dimethoxybenzoate (CID 155681677) is methyl 6-[(E)-2-[6-[2-(ethoxycarbonylamino)ethyl]-1,3-benzodioxol-5-yl]ethenyl]-2,3-dimethoxybenzoate.
What is the SMILES notation for methyl 6-[(E)-2-[6-[2-(ethoxycarbonylamino)ethyl]-1,3-benzodioxol-5-yl]ethenyl]-2,3-dimethoxybenzoate?
The canonical SMILES for methyl 6-[(E)-2-[6-[2-(ethoxycarbonylamino)ethyl]-1,3-benzodioxol-5-yl]ethenyl]-2,3-dimethoxybenzoate is CCOC(=O)NCCc1cc2c(cc1/C=C/c1ccc(OC)c(OC)c1C(=O)OC)OCO2.
What is the InChIKey of methyl 6-[(E)-2-[6-[2-(ethoxycarbonylamino)ethyl]-1,3-benzodioxol-5-yl]ethenyl]-2,3-dimethoxybenzoate?
The InChIKey is YNCFHRKEEKPHJB-VOTSOKGWSA-N. The full InChI is InChI=1S/C24H27NO8/c1-5-31-24(27)25-11-10-17-13-20-19(32-14-33-20)12-16(17)7-6-15-8-9-18(28-2)22(29-3)21(15)23(26)30-4/h6-9,12-13H,5,10-11,14H2,1-4H3,(H,25,27)/b7-6+.
What are the key properties of methyl 6-[(E)-2-[6-[2-(ethoxycarbonylamino)ethyl]-1,3-benzodioxol-5-yl]ethenyl]-2,3-dimethoxybenzoate?
methyl 6-[(E)-2-[6-[2-(ethoxycarbonylamino)ethyl]-1,3-benzodioxol-5-yl]ethenyl]-2,3-dimethoxybenzoate has a molecular weight of 457.48 g/mol, XLogP of 3.68, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(E)-2-[6-[2-(ethoxycarbonylamino)ethyl]-1,3-benzodioxol-5-yl]ethenyl]-2,3-dimethoxybenzoate is sourced from PubChem (CID 155681677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).