(E)-1-(1-hydroxynaphthalen-2-yl)-3-(3-hydroxy-4-pyrrolidin-1-ylphenyl)prop-2-en-1-one

C23H21NO3 — CID 71607557

IUPAC(E)-1-(1-hydroxynaphthalen-2-yl)-3-(3-hydroxy-4-pyrrolidin-1-ylphenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(N2CCCC2)c(O)c1)c1ccc2ccccc2c1O
InChIInChI=1S/C23H21NO3/c25-21(19-10-9-17-5-1-2-6-18(17)23(19)27)12-8-16-7-11-20(22(26)15-16)24-13-3-4-14-24/h1-2,5-12,15,26-27H,3-4,13-14H2/b12-8+
InChIKeyAMGNYAWNIOBMGU-XYOKQWHBSA-N
MW359.43 g/mol
LogP4.75
Rot. Bonds4

About (E)-1-(1-hydroxynaphthalen-2-yl)-3-(3-hydroxy-4-pyrrolidin-1-ylphenyl)prop-2-en-1-one

(E)-1-(1-hydroxynaphthalen-2-yl)-3-(3-hydroxy-4-pyrrolidin-1-ylphenyl)prop-2-en-1-one (PubChem CID 71607557) has the molecular formula C23H21NO3 and a molecular weight of 359.43 g/mol. Its IUPAC name is (E)-1-(1-hydroxynaphthalen-2-yl)-3-(3-hydroxy-4-pyrrolidin-1-ylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(1-hydroxynaphthalen-2-yl)-3-(3-hydroxy-4-pyrrolidin-1-ylphenyl)prop-2-en-1-one
PubChem CID71607557
Molecular FormulaC23H21NO3
Molecular Weight359.43 g/mol
Exact Mass359.15
IUPAC Name(E)-1-(1-hydroxynaphthalen-2-yl)-3-(3-hydroxy-4-pyrrolidin-1-ylphenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(N2CCCC2)c(O)c1)c1ccc2ccccc2c1O
InChIInChI=1S/C23H21NO3/c25-21(19-10-9-17-5-1-2-6-18(17)23(19)27)12-8-16-7-11-20(22(26)15-16)24-13-3-4-14-24/h1-2,5-12,15,26-27H,3-4,13-14H2/b12-8+
InChIKeyAMGNYAWNIOBMGU-XYOKQWHBSA-N
XLogP4.75
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', '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-(1-hydroxynaphthalen-2-yl)-3-(3-hydroxy-4-pyrrolidin-1-ylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(1-hydroxynaphthalen-2-yl)-3-(3-hydroxy-4-pyrrolidin-1-ylphenyl)prop-2-en-1-one (CID 71607557) is (E)-1-(1-hydroxynaphthalen-2-yl)-3-(3-hydroxy-4-pyrrolidin-1-ylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(1-hydroxynaphthalen-2-yl)-3-(3-hydroxy-4-pyrrolidin-1-ylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(1-hydroxynaphthalen-2-yl)-3-(3-hydroxy-4-pyrrolidin-1-ylphenyl)prop-2-en-1-one is O=C(/C=C/c1ccc(N2CCCC2)c(O)c1)c1ccc2ccccc2c1O.
What is the InChIKey of (E)-1-(1-hydroxynaphthalen-2-yl)-3-(3-hydroxy-4-pyrrolidin-1-ylphenyl)prop-2-en-1-one?
The InChIKey is AMGNYAWNIOBMGU-XYOKQWHBSA-N. The full InChI is InChI=1S/C23H21NO3/c25-21(19-10-9-17-5-1-2-6-18(17)23(19)27)12-8-16-7-11-20(22(26)15-16)24-13-3-4-14-24/h1-2,5-12,15,26-27H,3-4,13-14H2/b12-8+.
What are the key properties of (E)-1-(1-hydroxynaphthalen-2-yl)-3-(3-hydroxy-4-pyrrolidin-1-ylphenyl)prop-2-en-1-one?
(E)-1-(1-hydroxynaphthalen-2-yl)-3-(3-hydroxy-4-pyrrolidin-1-ylphenyl)prop-2-en-1-one has a molecular weight of 359.43 g/mol, XLogP of 4.75, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(1-hydroxynaphthalen-2-yl)-3-(3-hydroxy-4-pyrrolidin-1-ylphenyl)prop-2-en-1-one is sourced from PubChem (CID 71607557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).