(E)-1-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-3-(2-hydroxyphenyl)prop-2-en-1-one

C20H18N2O2 — CID 59463399

IUPAC(E)-1-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-3-(2-hydroxyphenyl)prop-2-en-1-one
SMILESCc1ccc(C)n1-c1ccc(C(=O)/C=C/c2ccccc2O)cn1
InChIInChI=1S/C20H18N2O2/c1-14-7-8-15(2)22(14)20-12-10-17(13-21-20)19(24)11-9-16-5-3-4-6-18(16)23/h3-13,23H,1-2H3/b11-9+
InChIKeyFRALJQYQTLLXFQ-PKNBQFBNSA-N
MW318.38 g/mol
LogP4.09
Rot. Bonds4

About (E)-1-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-3-(2-hydroxyphenyl)prop-2-en-1-one

(E)-1-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-3-(2-hydroxyphenyl)prop-2-en-1-one (PubChem CID 59463399) has the molecular formula C20H18N2O2 and a molecular weight of 318.38 g/mol. Its IUPAC name is (E)-1-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-3-(2-hydroxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-3-(2-hydroxyphenyl)prop-2-en-1-one
PubChem CID59463399
Molecular FormulaC20H18N2O2
Molecular Weight318.38 g/mol
Exact Mass318.14
IUPAC Name(E)-1-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-3-(2-hydroxyphenyl)prop-2-en-1-one
SMILESCc1ccc(C)n1-c1ccc(C(=O)/C=C/c2ccccc2O)cn1
InChIInChI=1S/C20H18N2O2/c1-14-7-8-15(2)22(14)20-12-10-17(13-21-20)19(24)11-9-16-5-3-4-6-18(16)23/h3-13,23H,1-2H3/b11-9+
InChIKeyFRALJQYQTLLXFQ-PKNBQFBNSA-N
XLogP4.09
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of (E)-1-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-3-(2-hydroxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-3-(2-hydroxyphenyl)prop-2-en-1-one (CID 59463399) is (E)-1-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-3-(2-hydroxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-3-(2-hydroxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-3-(2-hydroxyphenyl)prop-2-en-1-one is Cc1ccc(C)n1-c1ccc(C(=O)/C=C/c2ccccc2O)cn1.
What is the InChIKey of (E)-1-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-3-(2-hydroxyphenyl)prop-2-en-1-one?
The InChIKey is FRALJQYQTLLXFQ-PKNBQFBNSA-N. The full InChI is InChI=1S/C20H18N2O2/c1-14-7-8-15(2)22(14)20-12-10-17(13-21-20)19(24)11-9-16-5-3-4-6-18(16)23/h3-13,23H,1-2H3/b11-9+.
What are the key properties of (E)-1-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-3-(2-hydroxyphenyl)prop-2-en-1-one?
(E)-1-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-3-(2-hydroxyphenyl)prop-2-en-1-one has a molecular weight of 318.38 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-3-(2-hydroxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 59463399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).