(E)-3-(4-imidazol-1-ylphenyl)-1-(3-methoxyphenyl)prop-2-en-1-one

C19H16N2O2 — CID 44517074

IUPAC(E)-3-(4-imidazol-1-ylphenyl)-1-(3-methoxyphenyl)prop-2-en-1-one
SMILESCOc1cccc(C(=O)/C=C/c2ccc(-n3ccnc3)cc2)c1
InChIInChI=1S/C19H16N2O2/c1-23-18-4-2-3-16(13-18)19(22)10-7-15-5-8-17(9-6-15)21-12-11-20-14-21/h2-14H,1H3/b10-7+
InChIKeyRNHNNJPXANMSAE-JXMROGBWSA-N
MW304.35 g/mol
LogP3.78
Rot. Bonds5

About (E)-3-(4-imidazol-1-ylphenyl)-1-(3-methoxyphenyl)prop-2-en-1-one

(E)-3-(4-imidazol-1-ylphenyl)-1-(3-methoxyphenyl)prop-2-en-1-one (PubChem CID 44517074) has the molecular formula C19H16N2O2 and a molecular weight of 304.35 g/mol. Its IUPAC name is (E)-3-(4-imidazol-1-ylphenyl)-1-(3-methoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-imidazol-1-ylphenyl)-1-(3-methoxyphenyl)prop-2-en-1-one
PubChem CID44517074
Molecular FormulaC19H16N2O2
Molecular Weight304.35 g/mol
Exact Mass304.12
IUPAC Name(E)-3-(4-imidazol-1-ylphenyl)-1-(3-methoxyphenyl)prop-2-en-1-one
SMILESCOc1cccc(C(=O)/C=C/c2ccc(-n3ccnc3)cc2)c1
InChIInChI=1S/C19H16N2O2/c1-23-18-4-2-3-16(13-18)19(22)10-7-15-5-8-17(9-6-15)21-12-11-20-14-21/h2-14H,1H3/b10-7+
InChIKeyRNHNNJPXANMSAE-JXMROGBWSA-N
XLogP3.78
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-imidazol-1-ylphenyl)-1-(3-methoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(4-imidazol-1-ylphenyl)-1-(3-methoxyphenyl)prop-2-en-1-one (CID 44517074) is (E)-3-(4-imidazol-1-ylphenyl)-1-(3-methoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-imidazol-1-ylphenyl)-1-(3-methoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-imidazol-1-ylphenyl)-1-(3-methoxyphenyl)prop-2-en-1-one is COc1cccc(C(=O)/C=C/c2ccc(-n3ccnc3)cc2)c1.
What is the InChIKey of (E)-3-(4-imidazol-1-ylphenyl)-1-(3-methoxyphenyl)prop-2-en-1-one?
The InChIKey is RNHNNJPXANMSAE-JXMROGBWSA-N. The full InChI is InChI=1S/C19H16N2O2/c1-23-18-4-2-3-16(13-18)19(22)10-7-15-5-8-17(9-6-15)21-12-11-20-14-21/h2-14H,1H3/b10-7+.
What are the key properties of (E)-3-(4-imidazol-1-ylphenyl)-1-(3-methoxyphenyl)prop-2-en-1-one?
(E)-3-(4-imidazol-1-ylphenyl)-1-(3-methoxyphenyl)prop-2-en-1-one has a molecular weight of 304.35 g/mol, XLogP of 3.78, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-imidazol-1-ylphenyl)-1-(3-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 44517074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).