(E)-3-naphthalen-2-yl-1-(1H-pyrrol-2-yl)prop-2-en-1-one

C17H13NO — CID 56945876

IUPAC(E)-3-naphthalen-2-yl-1-(1H-pyrrol-2-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc2ccccc2c1)c1ccc[nH]1
InChIInChI=1S/C17H13NO/c19-17(16-6-3-11-18-16)10-8-13-7-9-14-4-1-2-5-15(14)12-13/h1-12,18H/b10-8+
InChIKeyVLQSKWNBOIHXDX-CSKARUKUSA-N
MW247.30 g/mol
LogP4.06
Rot. Bonds3

About (E)-3-naphthalen-2-yl-1-(1H-pyrrol-2-yl)prop-2-en-1-one

(E)-3-naphthalen-2-yl-1-(1H-pyrrol-2-yl)prop-2-en-1-one (PubChem CID 56945876) has the molecular formula C17H13NO and a molecular weight of 247.30 g/mol. Its IUPAC name is (E)-3-naphthalen-2-yl-1-(1H-pyrrol-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-naphthalen-2-yl-1-(1H-pyrrol-2-yl)prop-2-en-1-one
PubChem CID56945876
Molecular FormulaC17H13NO
Molecular Weight247.30 g/mol
Exact Mass247.10
IUPAC Name(E)-3-naphthalen-2-yl-1-(1H-pyrrol-2-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc2ccccc2c1)c1ccc[nH]1
InChIInChI=1S/C17H13NO/c19-17(16-6-3-11-18-16)10-8-13-7-9-14-4-1-2-5-15(14)12-13/h1-12,18H/b10-8+
InChIKeyVLQSKWNBOIHXDX-CSKARUKUSA-N
XLogP4.06
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-naphthalen-2-yl-1-(1H-pyrrol-2-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-naphthalen-2-yl-1-(1H-pyrrol-2-yl)prop-2-en-1-one (CID 56945876) is (E)-3-naphthalen-2-yl-1-(1H-pyrrol-2-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-naphthalen-2-yl-1-(1H-pyrrol-2-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-naphthalen-2-yl-1-(1H-pyrrol-2-yl)prop-2-en-1-one is O=C(/C=C/c1ccc2ccccc2c1)c1ccc[nH]1.
What is the InChIKey of (E)-3-naphthalen-2-yl-1-(1H-pyrrol-2-yl)prop-2-en-1-one?
The InChIKey is VLQSKWNBOIHXDX-CSKARUKUSA-N. The full InChI is InChI=1S/C17H13NO/c19-17(16-6-3-11-18-16)10-8-13-7-9-14-4-1-2-5-15(14)12-13/h1-12,18H/b10-8+.
What are the key properties of (E)-3-naphthalen-2-yl-1-(1H-pyrrol-2-yl)prop-2-en-1-one?
(E)-3-naphthalen-2-yl-1-(1H-pyrrol-2-yl)prop-2-en-1-one has a molecular weight of 247.30 g/mol, XLogP of 4.06, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-naphthalen-2-yl-1-(1H-pyrrol-2-yl)prop-2-en-1-one is sourced from PubChem (CID 56945876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).