(E)-3-[4,5-bis(1,3-benzodioxol-5-yl)-1-methylpyrrol-2-yl]prop-2-enoic acid

C22H17NO6 — CID 155202443

IUPAC(E)-3-[4,5-bis(1,3-benzodioxol-5-yl)-1-methylpyrrol-2-yl]prop-2-enoic acid
SMILESCn1c(/C=C/C(=O)O)cc(-c2ccc3c(c2)OCO3)c1-c1ccc2c(c1)OCO2
InChIInChI=1S/C22H17NO6/c1-23-15(4-7-21(24)25)10-16(13-2-5-17-19(8-13)28-11-26-17)22(23)14-3-6-18-20(9-14)29-12-27-18/h2-10H,11-12H2,1H3,(H,24,25)/b7-4+
InChIKeyLBLFAJGVMZJYTR-QPJJXVBHSA-N
MW391.38 g/mol
LogP3.91
Rot. Bonds4

About (E)-3-[4,5-bis(1,3-benzodioxol-5-yl)-1-methylpyrrol-2-yl]prop-2-enoic acid

(E)-3-[4,5-bis(1,3-benzodioxol-5-yl)-1-methylpyrrol-2-yl]prop-2-enoic acid (PubChem CID 155202443) has the molecular formula C22H17NO6 and a molecular weight of 391.38 g/mol. Its IUPAC name is (E)-3-[4,5-bis(1,3-benzodioxol-5-yl)-1-methylpyrrol-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4,5-bis(1,3-benzodioxol-5-yl)-1-methylpyrrol-2-yl]prop-2-enoic acid
PubChem CID155202443
Molecular FormulaC22H17NO6
Molecular Weight391.38 g/mol
Exact Mass391.11
IUPAC Name(E)-3-[4,5-bis(1,3-benzodioxol-5-yl)-1-methylpyrrol-2-yl]prop-2-enoic acid
SMILESCn1c(/C=C/C(=O)O)cc(-c2ccc3c(c2)OCO3)c1-c1ccc2c(c1)OCO2
InChIInChI=1S/C22H17NO6/c1-23-15(4-7-21(24)25)10-16(13-2-5-17-19(8-13)28-11-26-17)22(23)14-3-6-18-20(9-14)29-12-27-18/h2-10H,11-12H2,1H3,(H,24,25)/b7-4+
InChIKeyLBLFAJGVMZJYTR-QPJJXVBHSA-N
XLogP3.91
TPSA79.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.38
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[4-amino-5-(1,3-benzodioxol-5-yl)-1,2-dimethylpyrrol-3-yl]ethanone
CID 28805801
(2E)-5-(1,3-benzodioxol-5-yl)-4-methylpenta-2,4-dienoic acid
CID 173186075
3-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]prop-2-enoic acid
CID 4961903
methyl (E)-3-[6-(1,3-benzodioxol-5-yl)-1,3-benzodioxol-5-yl]prop-2-enoate
CID 102253518
(E,4Z)-4-(1,3-benzodioxol-5-ylmethylidene)hex-2-enoic acid
CID 87842957
(Z,4E)-4-(1,3-benzodioxol-5-ylmethylidene)hex-2-enoic acid
CID 87843026
(2E,4E,6E)-7-(1,3-benzodioxol-5-yl)hepta-2,4,6-trienoic acid
CID 13001439
5-(1,3-benzodioxol-5-yl)-1-propyltriazole-4-carboxylic acid
CID 82204853
4-(1,3-benzodioxol-5-yl)-3-methylphenol
CID 54078563
3-(1,3-benzodioxol-5-yl)prop-2-enoic acid;3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid
CID 159501844
5-(1,3-benzodioxol-5-yl)-1-ethyltriazole-4-carboxylic acid
CID 82207174
(Z)-4-(1,3-benzodioxol-5-yl)but-3-en-2-one
CID 5385558

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4,5-bis(1,3-benzodioxol-5-yl)-1-methylpyrrol-2-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4,5-bis(1,3-benzodioxol-5-yl)-1-methylpyrrol-2-yl]prop-2-enoic acid (CID 155202443) is (E)-3-[4,5-bis(1,3-benzodioxol-5-yl)-1-methylpyrrol-2-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4,5-bis(1,3-benzodioxol-5-yl)-1-methylpyrrol-2-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4,5-bis(1,3-benzodioxol-5-yl)-1-methylpyrrol-2-yl]prop-2-enoic acid is Cn1c(/C=C/C(=O)O)cc(-c2ccc3c(c2)OCO3)c1-c1ccc2c(c1)OCO2.
What is the InChIKey of (E)-3-[4,5-bis(1,3-benzodioxol-5-yl)-1-methylpyrrol-2-yl]prop-2-enoic acid?
The InChIKey is LBLFAJGVMZJYTR-QPJJXVBHSA-N. The full InChI is InChI=1S/C22H17NO6/c1-23-15(4-7-21(24)25)10-16(13-2-5-17-19(8-13)28-11-26-17)22(23)14-3-6-18-20(9-14)29-12-27-18/h2-10H,11-12H2,1H3,(H,24,25)/b7-4+.
What are the key properties of (E)-3-[4,5-bis(1,3-benzodioxol-5-yl)-1-methylpyrrol-2-yl]prop-2-enoic acid?
(E)-3-[4,5-bis(1,3-benzodioxol-5-yl)-1-methylpyrrol-2-yl]prop-2-enoic acid has a molecular weight of 391.38 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4,5-bis(1,3-benzodioxol-5-yl)-1-methylpyrrol-2-yl]prop-2-enoic acid is sourced from PubChem (CID 155202443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).