5-[(E)-methoxyiminomethyl]-3-prop-2-enyl-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carboxylic acid

C19H22N2O6 — CID 136948472

IUPAC5-[(E)-methoxyiminomethyl]-3-prop-2-enyl-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carboxylic acid
SMILESC=CCc1c(C(=O)O)[nH]c(/C=N/OC)c1-c1ccc(OC)c(OC)c1OC
InChIInChI=1S/C19H22N2O6/c1-6-7-11-15(13(10-20-27-5)21-16(11)19(22)23)12-8-9-14(24-2)18(26-4)17(12)25-3/h6,8-10,21H,1,7H2,2-5H3,(H,22,23)/b20-10+
InChIKeyVUKKIWDCFBJLND-KEBDBYFISA-N
MW374.39 g/mol
LogP3.11
Rot. Bonds9

About 5-[(E)-methoxyiminomethyl]-3-prop-2-enyl-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carboxylic acid

5-[(E)-methoxyiminomethyl]-3-prop-2-enyl-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carboxylic acid (PubChem CID 136948472) has the molecular formula C19H22N2O6 and a molecular weight of 374.39 g/mol. Its IUPAC name is 5-[(E)-methoxyiminomethyl]-3-prop-2-enyl-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name5-[(E)-methoxyiminomethyl]-3-prop-2-enyl-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carboxylic acid
PubChem CID136948472
Molecular FormulaC19H22N2O6
Molecular Weight374.39 g/mol
Exact Mass374.15
IUPAC Name5-[(E)-methoxyiminomethyl]-3-prop-2-enyl-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carboxylic acid
SMILESC=CCc1c(C(=O)O)[nH]c(/C=N/OC)c1-c1ccc(OC)c(OC)c1OC
InChIInChI=1S/C19H22N2O6/c1-6-7-11-15(13(10-20-27-5)21-16(11)19(22)23)12-8-9-14(24-2)18(26-4)17(12)25-3/h6,8-10,21H,1,7H2,2-5H3,(H,22,23)/b20-10+
InChIKeyVUKKIWDCFBJLND-KEBDBYFISA-N
XLogP3.11
TPSA102.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.39
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-acetyl-5-(methoxyiminomethyl)-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carboxylic acid
CID 137037401
methyl 5-[(E)-methoxyiminomethyl]-3-prop-1-en-2-yl-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carboxylate
CID 137308073
3-(hydroxymethyl)-5-(methoxyiminomethyl)-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carbonitrile
CID 137060322
ethyl 5-[(E)-methoxyiminomethyl]-3-prop-1-en-2-yl-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carboxylate
CID 137308075
3-bromo-5-ethenyl-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carboxylic acid
CID 144808547
methyl 3-[cyclopropyl(hydroxy)methyl]-5-(methoxyiminomethyl)-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carboxylate
CID 137117916
5-ethyl-3-(2-methoxyethyl)-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carboxylic acid
CID 144808555
3-cyclopropyl-5-[(E)-methoxyiminomethyl]-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carbonitrile
CID 136948462
5-(2-aminoethyl)-3-(methoxymethyl)-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carboxylic acid
CID 134419938
1-[2-(2,3,4-trimethoxyphenyl)phenyl]prop-2-en-1-one
CID 118550411
1-bromo-2,4-dimethoxy-3-prop-2-enylbenzene
CID 51033165
2-[7-methyl-2-(2,3,4-trimethoxyphenyl)-1H-indol-3-yl]acetic acid
CID 3977556

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-methoxyiminomethyl]-3-prop-2-enyl-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 5-[(E)-methoxyiminomethyl]-3-prop-2-enyl-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carboxylic acid (CID 136948472) is 5-[(E)-methoxyiminomethyl]-3-prop-2-enyl-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 5-[(E)-methoxyiminomethyl]-3-prop-2-enyl-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 5-[(E)-methoxyiminomethyl]-3-prop-2-enyl-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carboxylic acid is C=CCc1c(C(=O)O)[nH]c(/C=N/OC)c1-c1ccc(OC)c(OC)c1OC.
What is the InChIKey of 5-[(E)-methoxyiminomethyl]-3-prop-2-enyl-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carboxylic acid?
The InChIKey is VUKKIWDCFBJLND-KEBDBYFISA-N. The full InChI is InChI=1S/C19H22N2O6/c1-6-7-11-15(13(10-20-27-5)21-16(11)19(22)23)12-8-9-14(24-2)18(26-4)17(12)25-3/h6,8-10,21H,1,7H2,2-5H3,(H,22,23)/b20-10+.
What are the key properties of 5-[(E)-methoxyiminomethyl]-3-prop-2-enyl-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carboxylic acid?
5-[(E)-methoxyiminomethyl]-3-prop-2-enyl-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carboxylic acid has a molecular weight of 374.39 g/mol, XLogP of 3.11, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-methoxyiminomethyl]-3-prop-2-enyl-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 136948472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).