(E)-3-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid

C17H19NO2 — CID 39368318

IUPAC(E)-3-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid
SMILESCc1cccc(C)c1-n1c(C)cc(/C=C/C(=O)O)c1C
InChIInChI=1S/C17H19NO2/c1-11-6-5-7-12(2)17(11)18-13(3)10-15(14(18)4)8-9-16(19)20/h5-10H,1-4H3,(H,19,20)/b9-8+
InChIKeyMGNXTMJEYFTHMA-CMDGGOBGSA-N
MW269.34 g/mol
LogP3.81
Rot. Bonds3

About (E)-3-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid

(E)-3-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid (PubChem CID 39368318) has the molecular formula C17H19NO2 and a molecular weight of 269.34 g/mol. Its IUPAC name is (E)-3-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid
PubChem CID39368318
Molecular FormulaC17H19NO2
Molecular Weight269.34 g/mol
Exact Mass269.14
IUPAC Name(E)-3-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid
SMILESCc1cccc(C)c1-n1c(C)cc(/C=C/C(=O)O)c1C
InChIInChI=1S/C17H19NO2/c1-11-6-5-7-12(2)17(11)18-13(3)10-15(14(18)4)8-9-16(19)20/h5-10H,1-4H3,(H,19,20)/b9-8+
InChIKeyMGNXTMJEYFTHMA-CMDGGOBGSA-N
XLogP3.81
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid
CID 16769598
1-(2,6-dimethylphenyl)-2,5-dimethylpyrrole-3-carbaldehyde
CID 880088
1-(2,6-dimethylphenyl)-2,5-dimethyl-3-[(Z)-2-nitroethenyl]pyrrole
CID 126012858
(E)-3-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid
CID 2106610
(E)-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid
CID 16769688
1-(2,6-dimethylphenyl)-2,5-dimethylpyrrole-3-carboxylic acid
CID 28541722
(E)-3-[1-(2,6-dimethylphenyl)-5-methylpyrazol-4-yl]prop-2-enoic acid
CID 82528493
2-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]propanedinitrile
CID 3770410
3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]prop-2-enoic acid
CID 4961820
(5Z)-5-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione
CID 124583555
3-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]propanoic acid
CID 82134448
N-tert-butyl-N'-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]oxamide
CID 2272672

Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid (CID 39368318) is (E)-3-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid is Cc1cccc(C)c1-n1c(C)cc(/C=C/C(=O)O)c1C.
What is the InChIKey of (E)-3-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid?
The InChIKey is MGNXTMJEYFTHMA-CMDGGOBGSA-N. The full InChI is InChI=1S/C17H19NO2/c1-11-6-5-7-12(2)17(11)18-13(3)10-15(14(18)4)8-9-16(19)20/h5-10H,1-4H3,(H,19,20)/b9-8+.
What are the key properties of (E)-3-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid?
(E)-3-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid has a molecular weight of 269.34 g/mol, XLogP of 3.81, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid is sourced from PubChem (CID 39368318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).