(E)-4-(6-pyrrolidin-1-ylnaphthalen-2-yl)but-3-en-2-one

C18H19NO — CID 25266481

IUPAC(E)-4-(6-pyrrolidin-1-ylnaphthalen-2-yl)but-3-en-2-one
SMILESCC(=O)/C=C/c1ccc2cc(N3CCCC3)ccc2c1
InChIInChI=1S/C18H19NO/c1-14(20)4-5-15-6-7-17-13-18(9-8-16(17)12-15)19-10-2-3-11-19/h4-9,12-13H,2-3,10-11H2,1H3/b5-4+
InChIKeyRBSURBRKLHROAZ-SNAWJCMRSA-N
MW265.36 g/mol
LogP4.04
Rot. Bonds3

About (E)-4-(6-pyrrolidin-1-ylnaphthalen-2-yl)but-3-en-2-one

(E)-4-(6-pyrrolidin-1-ylnaphthalen-2-yl)but-3-en-2-one (PubChem CID 25266481) has the molecular formula C18H19NO and a molecular weight of 265.36 g/mol. Its IUPAC name is (E)-4-(6-pyrrolidin-1-ylnaphthalen-2-yl)but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-(6-pyrrolidin-1-ylnaphthalen-2-yl)but-3-en-2-one
PubChem CID25266481
Molecular FormulaC18H19NO
Molecular Weight265.36 g/mol
Exact Mass265.15
IUPAC Name(E)-4-(6-pyrrolidin-1-ylnaphthalen-2-yl)but-3-en-2-one
SMILESCC(=O)/C=C/c1ccc2cc(N3CCCC3)ccc2c1
InChIInChI=1S/C18H19NO/c1-14(20)4-5-15-6-7-17-13-18(9-8-16(17)12-15)19-10-2-3-11-19/h4-9,12-13H,2-3,10-11H2,1H3/b5-4+
InChIKeyRBSURBRKLHROAZ-SNAWJCMRSA-N
XLogP4.04
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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)-4-(6-pyrrolidin-1-ylnaphthalen-2-yl)but-3-en-2-one?
The IUPAC name of (E)-4-(6-pyrrolidin-1-ylnaphthalen-2-yl)but-3-en-2-one (CID 25266481) is (E)-4-(6-pyrrolidin-1-ylnaphthalen-2-yl)but-3-en-2-one.
What is the SMILES notation for (E)-4-(6-pyrrolidin-1-ylnaphthalen-2-yl)but-3-en-2-one?
The canonical SMILES for (E)-4-(6-pyrrolidin-1-ylnaphthalen-2-yl)but-3-en-2-one is CC(=O)/C=C/c1ccc2cc(N3CCCC3)ccc2c1.
What is the InChIKey of (E)-4-(6-pyrrolidin-1-ylnaphthalen-2-yl)but-3-en-2-one?
The InChIKey is RBSURBRKLHROAZ-SNAWJCMRSA-N. The full InChI is InChI=1S/C18H19NO/c1-14(20)4-5-15-6-7-17-13-18(9-8-16(17)12-15)19-10-2-3-11-19/h4-9,12-13H,2-3,10-11H2,1H3/b5-4+.
What are the key properties of (E)-4-(6-pyrrolidin-1-ylnaphthalen-2-yl)but-3-en-2-one?
(E)-4-(6-pyrrolidin-1-ylnaphthalen-2-yl)but-3-en-2-one has a molecular weight of 265.36 g/mol, XLogP of 4.04, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(6-pyrrolidin-1-ylnaphthalen-2-yl)but-3-en-2-one is sourced from PubChem (CID 25266481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).