ethyl 3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-1H-pyrrole-2-carboxylate

C23H23NO7 — CID 137331756

IUPACethyl 3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]cc(-c2ccc(OC)cc2)c1-c1cc(OC)c2c(c1OC)OCO2
InChIInChI=1S/C23H23NO7/c1-5-29-23(25)19-18(16(11-24-19)13-6-8-14(26-2)9-7-13)15-10-17(27-3)21-22(20(15)28-4)31-12-30-21/h6-11,24H,5,12H2,1-4H3
InChIKeyVLRMLBZEIHPZPD-UHFFFAOYSA-N
MW425.44 g/mol
LogP4.28
Rot. Bonds7

About ethyl 3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-1H-pyrrole-2-carboxylate

ethyl 3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-1H-pyrrole-2-carboxylate (PubChem CID 137331756) has the molecular formula C23H23NO7 and a molecular weight of 425.44 g/mol. Its IUPAC name is ethyl 3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-1H-pyrrole-2-carboxylate
PubChem CID137331756
Molecular FormulaC23H23NO7
Molecular Weight425.44 g/mol
Exact Mass425.15
IUPAC Nameethyl 3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]cc(-c2ccc(OC)cc2)c1-c1cc(OC)c2c(c1OC)OCO2
InChIInChI=1S/C23H23NO7/c1-5-29-23(25)19-18(16(11-24-19)13-6-8-14(26-2)9-7-13)15-10-17(27-3)21-22(20(15)28-4)31-12-30-21/h6-11,24H,5,12H2,1-4H3
InChIKeyVLRMLBZEIHPZPD-UHFFFAOYSA-N
XLogP4.28
TPSA88.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.44
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 4-(4-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)-1H-pyrrole-2-carboxylate
CID 137331754
3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-4-phenyl-1H-pyrrole-2-carboxylic acid
CID 155819062
ethyl 3,4-bis(4-fluorophenyl)-1H-pyrrole-2-carboxylate
CID 14498216
ethyl 3-(2-chloro-4-methoxyphenyl)-4-ethyl-1H-pyrrole-2-carboxylate
CID 155906970
ethyl 4-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrole-2-carboxylate
CID 59988458
methyl 4-(4-methoxyphenyl)-3-phenyl-1H-pyrrole-2-carboxylate
CID 10946734
ethyl 5-[(1S)-1-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-3-[2-(4-methoxyphenyl)ethylamino]-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate
CID 124896722
diethyl 6-methoxyazulene-1,3-dicarboxylate
CID 101063451
ethyl 4-benzyl-3-(2-methoxynaphthalen-1-yl)-1H-pyrrole-2-carboxylate
CID 146168617
4-methoxy-9-(4-methoxyphenyl)benzo[g][1,3]benzodioxole
CID 51138512
ethyl 3,4-bis(4-methoxyphenyl)-1-methylpyrrole-2-carboxylate
CID 10546793
methyl 4-(4-methoxyphenyl)-3-(4-prop-2-enoxyphenyl)-1H-pyrrole-2-carboxylate
CID 142934692

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-1H-pyrrole-2-carboxylate (CID 137331756) is ethyl 3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]cc(-c2ccc(OC)cc2)c1-c1cc(OC)c2c(c1OC)OCO2.
What is the InChIKey of ethyl 3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-1H-pyrrole-2-carboxylate?
The InChIKey is VLRMLBZEIHPZPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO7/c1-5-29-23(25)19-18(16(11-24-19)13-6-8-14(26-2)9-7-13)15-10-17(27-3)21-22(20(15)28-4)31-12-30-21/h6-11,24H,5,12H2,1-4H3.
What are the key properties of ethyl 3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-1H-pyrrole-2-carboxylate?
ethyl 3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-1H-pyrrole-2-carboxylate has a molecular weight of 425.44 g/mol, XLogP of 4.28, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 137331756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).