(E)-3-(4-prop-2-ynoxyphenyl)-1-pyrrolidin-1-ylprop-2-en-1-one

C16H17NO2 — CID 170899876

IUPAC(E)-3-(4-prop-2-ynoxyphenyl)-1-pyrrolidin-1-ylprop-2-en-1-one
SMILESC#CCOc1ccc(/C=C/C(=O)N2CCCC2)cc1
InChIInChI=1S/C16H17NO2/c1-2-13-19-15-8-5-14(6-9-15)7-10-16(18)17-11-3-4-12-17/h1,5-10H,3-4,11-13H2/b10-7+
InChIKeyMUTYDDOZCXLTPB-JXMROGBWSA-N
MW255.32 g/mol
LogP2.33
Rot. Bonds4

About (E)-3-(4-prop-2-ynoxyphenyl)-1-pyrrolidin-1-ylprop-2-en-1-one

(E)-3-(4-prop-2-ynoxyphenyl)-1-pyrrolidin-1-ylprop-2-en-1-one (PubChem CID 170899876) has the molecular formula C16H17NO2 and a molecular weight of 255.32 g/mol. Its IUPAC name is (E)-3-(4-prop-2-ynoxyphenyl)-1-pyrrolidin-1-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-prop-2-ynoxyphenyl)-1-pyrrolidin-1-ylprop-2-en-1-one
PubChem CID170899876
Molecular FormulaC16H17NO2
Molecular Weight255.32 g/mol
Exact Mass255.13
IUPAC Name(E)-3-(4-prop-2-ynoxyphenyl)-1-pyrrolidin-1-ylprop-2-en-1-one
SMILESC#CCOc1ccc(/C=C/C(=O)N2CCCC2)cc1
InChIInChI=1S/C16H17NO2/c1-2-13-19-15-8-5-14(6-9-15)7-10-16(18)17-11-3-4-12-17/h1,5-10H,3-4,11-13H2/b10-7+
InChIKeyMUTYDDOZCXLTPB-JXMROGBWSA-N
XLogP2.33
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-ethoxyphenyl)-1-[4-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]-1,4-diazepan-1-yl]prop-2-en-1-one
CID 17228057
(E)-3-(4-methoxyphenyl)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 773630
(E)-1-(azepan-1-yl)-3-(4-phenylmethoxyphenyl)prop-2-en-1-one
CID 724601
2-[4-[(E)-3-(4-methylpiperidin-1-yl)-3-oxoprop-1-enyl]phenoxy]acetonitrile
CID 75458959
methyl 1-[(E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoyl]piperidine-4-carboxylate
CID 78779940
2-[4-[3-(4-propoxyphenyl)prop-2-enoyl]-1,4-diazepan-1-yl]-N-prop-2-ynylacetamide
CID 72691737
(Z)-3-(4-fluorophenyl)-1-piperidin-1-ylprop-2-en-1-one
CID 2162232
ethyl 4-[3-(4-ethoxyphenyl)prop-2-enoyl]piperazine-1-carboxylate
CID 102603355
2-[4-[3-oxo-3-[4-(3-phenylprop-2-enyl)piperazin-1-yl]prop-1-enyl]phenoxy]acetonitrile
CID 78768429
(Z)-3-[4-(dimethylamino)phenyl]-1-pyrrolidin-1-ylprop-2-en-1-one
CID 97305646
tert-butyl N-[1-[(E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoyl]piperidin-4-yl]carbamate
CID 55972528
2-[4-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]phenoxy]acetonitrile
CID 55345641

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-prop-2-ynoxyphenyl)-1-pyrrolidin-1-ylprop-2-en-1-one?
The IUPAC name of (E)-3-(4-prop-2-ynoxyphenyl)-1-pyrrolidin-1-ylprop-2-en-1-one (CID 170899876) is (E)-3-(4-prop-2-ynoxyphenyl)-1-pyrrolidin-1-ylprop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-prop-2-ynoxyphenyl)-1-pyrrolidin-1-ylprop-2-en-1-one?
The canonical SMILES for (E)-3-(4-prop-2-ynoxyphenyl)-1-pyrrolidin-1-ylprop-2-en-1-one is C#CCOc1ccc(/C=C/C(=O)N2CCCC2)cc1.
What is the InChIKey of (E)-3-(4-prop-2-ynoxyphenyl)-1-pyrrolidin-1-ylprop-2-en-1-one?
The InChIKey is MUTYDDOZCXLTPB-JXMROGBWSA-N. The full InChI is InChI=1S/C16H17NO2/c1-2-13-19-15-8-5-14(6-9-15)7-10-16(18)17-11-3-4-12-17/h1,5-10H,3-4,11-13H2/b10-7+.
What are the key properties of (E)-3-(4-prop-2-ynoxyphenyl)-1-pyrrolidin-1-ylprop-2-en-1-one?
(E)-3-(4-prop-2-ynoxyphenyl)-1-pyrrolidin-1-ylprop-2-en-1-one has a molecular weight of 255.32 g/mol, XLogP of 2.33, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-prop-2-ynoxyphenyl)-1-pyrrolidin-1-ylprop-2-en-1-one is sourced from PubChem (CID 170899876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).