(E)-3-hydroxy-1-(3-hydroxy-3-phenylpyrrolidin-1-yl)-2-(4-methylbenzenecarboximidoyl)prop-2-en-1-one

C21H22N2O3 — CID 143615484

IUPAC(E)-3-hydroxy-1-(3-hydroxy-3-phenylpyrrolidin-1-yl)-2-(4-methylbenzenecarboximidoyl)prop-2-en-1-one
SMILES[H]/N=C(C(=C/O)\C(=O)N1CCC(O)(c2ccccc2)C1)/c1ccc(C)cc1
InChIInChI=1S/C21H22N2O3/c1-15-7-9-16(10-8-15)19(22)18(13-24)20(25)23-12-11-21(26,14-23)17-5-3-2-4-6-17/h2-10,13,22,24,26H,11-12,14H2,1H3/b18-13+,22-19-
InChIKeyRCIMQACBQVEQNO-MCMLNHIXSA-N
MW350.42 g/mol
LogP2.92
Rot. Bonds4

About (E)-3-hydroxy-1-(3-hydroxy-3-phenylpyrrolidin-1-yl)-2-(4-methylbenzenecarboximidoyl)prop-2-en-1-one

(E)-3-hydroxy-1-(3-hydroxy-3-phenylpyrrolidin-1-yl)-2-(4-methylbenzenecarboximidoyl)prop-2-en-1-one (PubChem CID 143615484) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is (E)-3-hydroxy-1-(3-hydroxy-3-phenylpyrrolidin-1-yl)-2-(4-methylbenzenecarboximidoyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-hydroxy-1-(3-hydroxy-3-phenylpyrrolidin-1-yl)-2-(4-methylbenzenecarboximidoyl)prop-2-en-1-one
PubChem CID143615484
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC Name(E)-3-hydroxy-1-(3-hydroxy-3-phenylpyrrolidin-1-yl)-2-(4-methylbenzenecarboximidoyl)prop-2-en-1-one
SMILES[H]/N=C(C(=C/O)\C(=O)N1CCC(O)(c2ccccc2)C1)/c1ccc(C)cc1
InChIInChI=1S/C21H22N2O3/c1-15-7-9-16(10-8-15)19(22)18(13-24)20(25)23-12-11-21(26,14-23)17-5-3-2-4-6-17/h2-10,13,22,24,26H,11-12,14H2,1H3/b18-13+,22-19-
InChIKeyRCIMQACBQVEQNO-MCMLNHIXSA-N
XLogP2.92
TPSA84.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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)-3-hydroxy-1-(3-hydroxy-3-phenylpyrrolidin-1-yl)-2-(4-methylbenzenecarboximidoyl)prop-2-en-1-one?
The IUPAC name of (E)-3-hydroxy-1-(3-hydroxy-3-phenylpyrrolidin-1-yl)-2-(4-methylbenzenecarboximidoyl)prop-2-en-1-one (CID 143615484) is (E)-3-hydroxy-1-(3-hydroxy-3-phenylpyrrolidin-1-yl)-2-(4-methylbenzenecarboximidoyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-hydroxy-1-(3-hydroxy-3-phenylpyrrolidin-1-yl)-2-(4-methylbenzenecarboximidoyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-hydroxy-1-(3-hydroxy-3-phenylpyrrolidin-1-yl)-2-(4-methylbenzenecarboximidoyl)prop-2-en-1-one is [H]/N=C(C(=C/O)\C(=O)N1CCC(O)(c2ccccc2)C1)/c1ccc(C)cc1.
What is the InChIKey of (E)-3-hydroxy-1-(3-hydroxy-3-phenylpyrrolidin-1-yl)-2-(4-methylbenzenecarboximidoyl)prop-2-en-1-one?
The InChIKey is RCIMQACBQVEQNO-MCMLNHIXSA-N. The full InChI is InChI=1S/C21H22N2O3/c1-15-7-9-16(10-8-15)19(22)18(13-24)20(25)23-12-11-21(26,14-23)17-5-3-2-4-6-17/h2-10,13,22,24,26H,11-12,14H2,1H3/b18-13+,22-19-.
What are the key properties of (E)-3-hydroxy-1-(3-hydroxy-3-phenylpyrrolidin-1-yl)-2-(4-methylbenzenecarboximidoyl)prop-2-en-1-one?
(E)-3-hydroxy-1-(3-hydroxy-3-phenylpyrrolidin-1-yl)-2-(4-methylbenzenecarboximidoyl)prop-2-en-1-one has a molecular weight of 350.42 g/mol, XLogP of 2.92, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-hydroxy-1-(3-hydroxy-3-phenylpyrrolidin-1-yl)-2-(4-methylbenzenecarboximidoyl)prop-2-en-1-one is sourced from PubChem (CID 143615484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).