(E)-3-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid

C15H14ClNO2 — CID 2106610

IUPAC(E)-3-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid
SMILESCc1cc(/C=C/C(=O)O)c(C)n1-c1ccc(Cl)cc1
InChIInChI=1S/C15H14ClNO2/c1-10-9-12(3-8-15(18)19)11(2)17(10)14-6-4-13(16)5-7-14/h3-9H,1-2H3,(H,18,19)/b8-3+
InChIKeyZIMRAYYIFLTDOM-FPYGCLRLSA-N
MW275.74 g/mol
LogP3.85
Rot. Bonds3

About (E)-3-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid

(E)-3-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid (PubChem CID 2106610) has the molecular formula C15H14ClNO2 and a molecular weight of 275.74 g/mol. Its IUPAC name is (E)-3-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid
PubChem CID2106610
Molecular FormulaC15H14ClNO2
Molecular Weight275.74 g/mol
Exact Mass275.07
IUPAC Name(E)-3-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid
SMILESCc1cc(/C=C/C(=O)O)c(C)n1-c1ccc(Cl)cc1
InChIInChI=1S/C15H14ClNO2/c1-10-9-12(3-8-15(18)19)11(2)17(10)14-6-4-13(16)5-7-14/h3-9H,1-2H3,(H,18,19)/b8-3+
InChIKeyZIMRAYYIFLTDOM-FPYGCLRLSA-N
XLogP3.85
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.74
LogP ≤ 53.85
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-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid
CID 16769688
(E)-3-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid
CID 39368318
4-[3-[[3-(4-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
CID 4518931
(E)-3-[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid
CID 16769598
4-[2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-cyanoethenyl]benzoic acid
CID 5111642
(E)-1-(azetidin-1-yl)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)prop-2-en-1-one
CID 17441452
3-(5-chloro-2-methylphenyl)prop-2-enoic acid
CID 54186583
2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-methylpropanoic acid
CID 3042746
2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-hydroxyacetic acid
CID 155135193
3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]prop-2-enoic acid
CID 4961820
(5E)-5-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 50872087
4-[3-[(Z)-[[2-(4-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
CID 133240781

Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid (CID 2106610) is (E)-3-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid is Cc1cc(/C=C/C(=O)O)c(C)n1-c1ccc(Cl)cc1.
What is the InChIKey of (E)-3-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid?
The InChIKey is ZIMRAYYIFLTDOM-FPYGCLRLSA-N. The full InChI is InChI=1S/C15H14ClNO2/c1-10-9-12(3-8-15(18)19)11(2)17(10)14-6-4-13(16)5-7-14/h3-9H,1-2H3,(H,18,19)/b8-3+.
What are the key properties of (E)-3-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid?
(E)-3-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid has a molecular weight of 275.74 g/mol, XLogP of 3.85, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid is sourced from PubChem (CID 2106610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).