2,3-dimethoxy-6-[(E)-2-[4-methoxy-6-[2-(prop-2-enoxycarbonylamino)ethyl]-1,3-benzodioxol-5-yl]ethenyl]benzoic acid

C25H27NO9 — CID 175074190

IUPAC2,3-dimethoxy-6-[(E)-2-[4-methoxy-6-[2-(prop-2-enoxycarbonylamino)ethyl]-1,3-benzodioxol-5-yl]ethenyl]benzoic acid
SMILESC=CCOC(=O)NCCc1cc2c(c(OC)c1/C=C/c1ccc(OC)c(OC)c1C(=O)O)OCO2
InChIInChI=1S/C25H27NO9/c1-5-12-33-25(29)26-11-10-16-13-19-23(35-14-34-19)21(31-3)17(16)8-6-15-7-9-18(30-2)22(32-4)20(15)24(27)28/h5-9,13H,1,10-12,14H2,2-4H3,(H,26,29)(H,27,28)/b8-6+
InChIKeyROFMGYSXQVCUCE-SOFGYWHQSA-N
MW485.49 g/mol
LogP3.76
Rot. Bonds11

About 2,3-dimethoxy-6-[(E)-2-[4-methoxy-6-[2-(prop-2-enoxycarbonylamino)ethyl]-1,3-benzodioxol-5-yl]ethenyl]benzoic acid

2,3-dimethoxy-6-[(E)-2-[4-methoxy-6-[2-(prop-2-enoxycarbonylamino)ethyl]-1,3-benzodioxol-5-yl]ethenyl]benzoic acid (PubChem CID 175074190) has the molecular formula C25H27NO9 and a molecular weight of 485.49 g/mol. Its IUPAC name is 2,3-dimethoxy-6-[(E)-2-[4-methoxy-6-[2-(prop-2-enoxycarbonylamino)ethyl]-1,3-benzodioxol-5-yl]ethenyl]benzoic acid.

Molecular Properties

Compound Name2,3-dimethoxy-6-[(E)-2-[4-methoxy-6-[2-(prop-2-enoxycarbonylamino)ethyl]-1,3-benzodioxol-5-yl]ethenyl]benzoic acid
PubChem CID175074190
Molecular FormulaC25H27NO9
Molecular Weight485.49 g/mol
Exact Mass485.17
IUPAC Name2,3-dimethoxy-6-[(E)-2-[4-methoxy-6-[2-(prop-2-enoxycarbonylamino)ethyl]-1,3-benzodioxol-5-yl]ethenyl]benzoic acid
SMILESC=CCOC(=O)NCCc1cc2c(c(OC)c1/C=C/c1ccc(OC)c(OC)c1C(=O)O)OCO2
InChIInChI=1S/C25H27NO9/c1-5-12-33-25(29)26-11-10-16-13-19-23(35-14-34-19)21(31-3)17(16)8-6-15-7-9-18(30-2)22(32-4)20(15)24(27)28/h5-9,13H,1,10-12,14H2,2-4H3,(H,26,29)(H,27,28)/b8-6+
InChIKeyROFMGYSXQVCUCE-SOFGYWHQSA-N
XLogP3.76
TPSA121.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.49
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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 6-[(E)-2-[6-[2-(ethoxycarbonylamino)ethyl]-1,3-benzodioxol-5-yl]ethenyl]-2,3-dimethoxybenzoate
CID 155681677
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
methyl 2,3-dimethoxy-6-[3-[4-methoxy-6-[2-(methoxycarbonylamino)ethyl]-1,3-benzodioxol-5-yl]oxiran-2-yl]benzoate
CID 155681592
prop-2-enyl N-[2-iodo-2-(7-methoxy-1,3-benzodioxol-5-yl)ethyl]carbamate
CID 175078872
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
(4-methoxyphenyl)methyl N-[2-(6-iodo-7-methoxy-1,3-benzodioxol-5-yl)ethyl]carbamate
CID 155681546
N-[2-(4-methoxy-1,3-benzodioxol-5-yl)ethyl]-2-(2,3,4-trimethoxyphenyl)acetamide
CID 23258105
benzyl N-[2-(2-formyl-3,4-dimethoxyphenyl)ethyl]carbamate
CID 10315399

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethoxy-6-[(E)-2-[4-methoxy-6-[2-(prop-2-enoxycarbonylamino)ethyl]-1,3-benzodioxol-5-yl]ethenyl]benzoic acid?
The IUPAC name of 2,3-dimethoxy-6-[(E)-2-[4-methoxy-6-[2-(prop-2-enoxycarbonylamino)ethyl]-1,3-benzodioxol-5-yl]ethenyl]benzoic acid (CID 175074190) is 2,3-dimethoxy-6-[(E)-2-[4-methoxy-6-[2-(prop-2-enoxycarbonylamino)ethyl]-1,3-benzodioxol-5-yl]ethenyl]benzoic acid.
What is the SMILES notation for 2,3-dimethoxy-6-[(E)-2-[4-methoxy-6-[2-(prop-2-enoxycarbonylamino)ethyl]-1,3-benzodioxol-5-yl]ethenyl]benzoic acid?
The canonical SMILES for 2,3-dimethoxy-6-[(E)-2-[4-methoxy-6-[2-(prop-2-enoxycarbonylamino)ethyl]-1,3-benzodioxol-5-yl]ethenyl]benzoic acid is C=CCOC(=O)NCCc1cc2c(c(OC)c1/C=C/c1ccc(OC)c(OC)c1C(=O)O)OCO2.
What is the InChIKey of 2,3-dimethoxy-6-[(E)-2-[4-methoxy-6-[2-(prop-2-enoxycarbonylamino)ethyl]-1,3-benzodioxol-5-yl]ethenyl]benzoic acid?
The InChIKey is ROFMGYSXQVCUCE-SOFGYWHQSA-N. The full InChI is InChI=1S/C25H27NO9/c1-5-12-33-25(29)26-11-10-16-13-19-23(35-14-34-19)21(31-3)17(16)8-6-15-7-9-18(30-2)22(32-4)20(15)24(27)28/h5-9,13H,1,10-12,14H2,2-4H3,(H,26,29)(H,27,28)/b8-6+.
What are the key properties of 2,3-dimethoxy-6-[(E)-2-[4-methoxy-6-[2-(prop-2-enoxycarbonylamino)ethyl]-1,3-benzodioxol-5-yl]ethenyl]benzoic acid?
2,3-dimethoxy-6-[(E)-2-[4-methoxy-6-[2-(prop-2-enoxycarbonylamino)ethyl]-1,3-benzodioxol-5-yl]ethenyl]benzoic acid has a molecular weight of 485.49 g/mol, XLogP of 3.76, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethoxy-6-[(E)-2-[4-methoxy-6-[2-(prop-2-enoxycarbonylamino)ethyl]-1,3-benzodioxol-5-yl]ethenyl]benzoic acid is sourced from PubChem (CID 175074190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).