(E)-N-(3-fluorophenyl)-3-[4-hydroxy-5-(2-oxopropyl)cyclohexa-1,5-dien-1-yl]prop-2-enamide

C18H18FNO3 — CID 70890121

IUPAC(E)-N-(3-fluorophenyl)-3-[4-hydroxy-5-(2-oxopropyl)cyclohexa-1,5-dien-1-yl]prop-2-enamide
SMILESCC(=O)CC1=CC(/C=C/C(=O)Nc2cccc(F)c2)=CCC1O
InChIInChI=1S/C18H18FNO3/c1-12(21)9-14-10-13(5-7-17(14)22)6-8-18(23)20-16-4-2-3-15(19)11-16/h2-6,8,10-11,17,22H,7,9H2,1H3,(H,20,23)/b8-6+
InChIKeyZCSVWMFCRIRNBP-SOFGYWHQSA-N
MW315.34 g/mol
LogP2.92
Rot. Bonds5

About (E)-N-(3-fluorophenyl)-3-[4-hydroxy-5-(2-oxopropyl)cyclohexa-1,5-dien-1-yl]prop-2-enamide

(E)-N-(3-fluorophenyl)-3-[4-hydroxy-5-(2-oxopropyl)cyclohexa-1,5-dien-1-yl]prop-2-enamide (PubChem CID 70890121) has the molecular formula C18H18FNO3 and a molecular weight of 315.34 g/mol. Its IUPAC name is (E)-N-(3-fluorophenyl)-3-[4-hydroxy-5-(2-oxopropyl)cyclohexa-1,5-dien-1-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(3-fluorophenyl)-3-[4-hydroxy-5-(2-oxopropyl)cyclohexa-1,5-dien-1-yl]prop-2-enamide
PubChem CID70890121
Molecular FormulaC18H18FNO3
Molecular Weight315.34 g/mol
Exact Mass315.13
IUPAC Name(E)-N-(3-fluorophenyl)-3-[4-hydroxy-5-(2-oxopropyl)cyclohexa-1,5-dien-1-yl]prop-2-enamide
SMILESCC(=O)CC1=CC(/C=C/C(=O)Nc2cccc(F)c2)=CCC1O
InChIInChI=1S/C18H18FNO3/c1-12(21)9-14-10-13(5-7-17(14)22)6-8-18(23)20-16-4-2-3-15(19)11-16/h2-6,8,10-11,17,22H,7,9H2,1H3,(H,20,23)/b8-6+
InChIKeyZCSVWMFCRIRNBP-SOFGYWHQSA-N
XLogP2.92
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.34
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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)-N-(3-fluorophenyl)-3-[4-hydroxy-5-(2-oxopropyl)cyclohexa-1,5-dien-1-yl]prop-2-enamide?
The IUPAC name of (E)-N-(3-fluorophenyl)-3-[4-hydroxy-5-(2-oxopropyl)cyclohexa-1,5-dien-1-yl]prop-2-enamide (CID 70890121) is (E)-N-(3-fluorophenyl)-3-[4-hydroxy-5-(2-oxopropyl)cyclohexa-1,5-dien-1-yl]prop-2-enamide.
What is the SMILES notation for (E)-N-(3-fluorophenyl)-3-[4-hydroxy-5-(2-oxopropyl)cyclohexa-1,5-dien-1-yl]prop-2-enamide?
The canonical SMILES for (E)-N-(3-fluorophenyl)-3-[4-hydroxy-5-(2-oxopropyl)cyclohexa-1,5-dien-1-yl]prop-2-enamide is CC(=O)CC1=CC(/C=C/C(=O)Nc2cccc(F)c2)=CCC1O.
What is the InChIKey of (E)-N-(3-fluorophenyl)-3-[4-hydroxy-5-(2-oxopropyl)cyclohexa-1,5-dien-1-yl]prop-2-enamide?
The InChIKey is ZCSVWMFCRIRNBP-SOFGYWHQSA-N. The full InChI is InChI=1S/C18H18FNO3/c1-12(21)9-14-10-13(5-7-17(14)22)6-8-18(23)20-16-4-2-3-15(19)11-16/h2-6,8,10-11,17,22H,7,9H2,1H3,(H,20,23)/b8-6+.
What are the key properties of (E)-N-(3-fluorophenyl)-3-[4-hydroxy-5-(2-oxopropyl)cyclohexa-1,5-dien-1-yl]prop-2-enamide?
(E)-N-(3-fluorophenyl)-3-[4-hydroxy-5-(2-oxopropyl)cyclohexa-1,5-dien-1-yl]prop-2-enamide has a molecular weight of 315.34 g/mol, XLogP of 2.92, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(3-fluorophenyl)-3-[4-hydroxy-5-(2-oxopropyl)cyclohexa-1,5-dien-1-yl]prop-2-enamide is sourced from PubChem (CID 70890121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).