1-[3-[6-(3-hydroxynaphthalen-1-yl)-1-benzofuran-2-yl]pyrrolidin-1-yl]prop-2-en-1-one

C25H21NO3 — CID 151723731

IUPAC1-[3-[6-(3-hydroxynaphthalen-1-yl)-1-benzofuran-2-yl]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(c2cc3ccc(-c4cc(O)cc5ccccc45)cc3o2)C1
InChIInChI=1S/C25H21NO3/c1-2-25(28)26-10-9-19(15-26)24-13-18-8-7-17(12-23(18)29-24)22-14-20(27)11-16-5-3-4-6-21(16)22/h2-8,11-14,19,27H,1,9-10,15H2
InChIKeyRJCZTEKFEDHKEF-UHFFFAOYSA-N
MW383.45 g/mol
LogP5.46
Rot. Bonds3

About 1-[3-[6-(3-hydroxynaphthalen-1-yl)-1-benzofuran-2-yl]pyrrolidin-1-yl]prop-2-en-1-one

1-[3-[6-(3-hydroxynaphthalen-1-yl)-1-benzofuran-2-yl]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 151723731) has the molecular formula C25H21NO3 and a molecular weight of 383.45 g/mol. Its IUPAC name is 1-[3-[6-(3-hydroxynaphthalen-1-yl)-1-benzofuran-2-yl]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-[6-(3-hydroxynaphthalen-1-yl)-1-benzofuran-2-yl]pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID151723731
Molecular FormulaC25H21NO3
Molecular Weight383.45 g/mol
Exact Mass383.15
IUPAC Name1-[3-[6-(3-hydroxynaphthalen-1-yl)-1-benzofuran-2-yl]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(c2cc3ccc(-c4cc(O)cc5ccccc45)cc3o2)C1
InChIInChI=1S/C25H21NO3/c1-2-25(28)26-10-9-19(15-26)24-13-18-8-7-17(12-23(18)29-24)22-14-20(27)11-16-5-3-4-6-21(16)22/h2-8,11-14,19,27H,1,9-10,15H2
InChIKeyRJCZTEKFEDHKEF-UHFFFAOYSA-N
XLogP5.46
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.45
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

cyclopropyl[4-(2-{2-[(2R)-2-methyl-1-pyrrolidinyl]ethyl}-1-benzofuran-5-yl)phenyl]methanone
CID 10109898
2-[3-(2-{2-[(2R)-2-methyl-1-pyrrolidinyl]ethyl}-1-benzofuran-5-yl)phenyl]-2-propanol
CID 11187623
[3-(2-{2-[(2R)-2-methyl-1-pyrrolidinyl]ethyl}-1-benzofuran-5-yl)phenyl]methanol
CID 11232950
[4-(2-{2-[(2R)-2-methyl-1-pyrrolidinyl]ethyl}-1-benzofuran-5-yl)phenyl]methanol
CID 11283135
(3R)-1-(2-{5-[4-(4-morpholinylcarbonyl)phenyl]-1-benzofuran-2-yl}ethyl)-3-pyrrolidinol
CID 10093599
1-(4-(5-Cyclohexylbenzofuran-2-yl)benzyl)azetidine-3-carboxylic acid
CID 16737670
1-(Naphtho[2,1-b]furan-1-ylacetyl)pyrrolidine
CID 829752
(+)-pratensilin C
CID 139188000
(-)-pratensilin C
CID 156581540
[4-[2-[2-(2-Methylpyrrolidin-1-yl)ethyl]-1-benzofuran-5-yl]phenyl]methanol
CID 22274596
N-[(2-fluorobenzo[e][1]benzofuran-1-yl)methyl]-N-methyl-1-phenylmethanamine
CID 134954798
5-Hydroxy-2'-(2-hydroxyethyl)-4'-methoxy-10-methylspiro[2-oxatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene-3,3'-isoindole]-1'-one
CID 163113804

Frequently Asked Questions

What is the IUPAC name of 1-[3-[6-(3-hydroxynaphthalen-1-yl)-1-benzofuran-2-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-[6-(3-hydroxynaphthalen-1-yl)-1-benzofuran-2-yl]pyrrolidin-1-yl]prop-2-en-1-one (CID 151723731) is 1-[3-[6-(3-hydroxynaphthalen-1-yl)-1-benzofuran-2-yl]pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-[6-(3-hydroxynaphthalen-1-yl)-1-benzofuran-2-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-[6-(3-hydroxynaphthalen-1-yl)-1-benzofuran-2-yl]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(c2cc3ccc(-c4cc(O)cc5ccccc45)cc3o2)C1.
What is the InChIKey of 1-[3-[6-(3-hydroxynaphthalen-1-yl)-1-benzofuran-2-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is RJCZTEKFEDHKEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21NO3/c1-2-25(28)26-10-9-19(15-26)24-13-18-8-7-17(12-23(18)29-24)22-14-20(27)11-16-5-3-4-6-21(16)22/h2-8,11-14,19,27H,1,9-10,15H2.
What are the key properties of 1-[3-[6-(3-hydroxynaphthalen-1-yl)-1-benzofuran-2-yl]pyrrolidin-1-yl]prop-2-en-1-one?
1-[3-[6-(3-hydroxynaphthalen-1-yl)-1-benzofuran-2-yl]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 383.45 g/mol, XLogP of 5.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[6-(3-hydroxynaphthalen-1-yl)-1-benzofuran-2-yl]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 151723731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).