5-hydroxy-3-methoxy-6-[3-(4-methoxyphenyl)prop-2-enoyl]cyclohex-2-en-1-one

C17H18O5 — CID 123756612

IUPAC5-hydroxy-3-methoxy-6-[3-(4-methoxyphenyl)prop-2-enoyl]cyclohex-2-en-1-one
SMILESCOC1=CC(=O)C(C(=O)C=Cc2ccc(OC)cc2)C(O)C1
InChIInChI=1S/C17H18O5/c1-21-12-6-3-11(4-7-12)5-8-14(18)17-15(19)9-13(22-2)10-16(17)20/h3-9,16-17,20H,10H2,1-2H3
InChIKeyPVCKXFIXSWFCFX-UHFFFAOYSA-N
MW302.33 g/mol
LogP1.76
Rot. Bonds5

About 5-hydroxy-3-methoxy-6-[3-(4-methoxyphenyl)prop-2-enoyl]cyclohex-2-en-1-one

5-hydroxy-3-methoxy-6-[3-(4-methoxyphenyl)prop-2-enoyl]cyclohex-2-en-1-one (PubChem CID 123756612) has the molecular formula C17H18O5 and a molecular weight of 302.33 g/mol. Its IUPAC name is 5-hydroxy-3-methoxy-6-[3-(4-methoxyphenyl)prop-2-enoyl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name5-hydroxy-3-methoxy-6-[3-(4-methoxyphenyl)prop-2-enoyl]cyclohex-2-en-1-one
PubChem CID123756612
Molecular FormulaC17H18O5
Molecular Weight302.33 g/mol
Exact Mass302.12
IUPAC Name5-hydroxy-3-methoxy-6-[3-(4-methoxyphenyl)prop-2-enoyl]cyclohex-2-en-1-one
SMILESCOC1=CC(=O)C(C(=O)C=Cc2ccc(OC)cc2)C(O)C1
InChIInChI=1S/C17H18O5/c1-21-12-6-3-11(4-7-12)5-8-14(18)17-15(19)9-13(22-2)10-16(17)20/h3-9,16-17,20H,10H2,1-2H3
InChIKeyPVCKXFIXSWFCFX-UHFFFAOYSA-N
XLogP1.76
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(4-methoxyphenyl)-1-(2,4,6-trihydroxycyclohexa-2,4-dien-1-yl)prop-2-en-1-one
CID 91872178
2-[3-(4-methoxyphenyl)prop-2-enoyl]-5,5-dimethylcyclohexane-1,3-dione
CID 915277
(E)-3-(4-methoxyphenyl)-N'-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]prop-2-enehydrazide
CID 21406103
N-methoxy-3-(4-methoxyphenyl)-N-methylprop-2-enamide
CID 54257265
(E)-3-(4-methoxyphenyl)prop-2-enoic acid;methylcyclopropane
CID 67564177
azane;3-(4-methoxyphenyl)prop-2-enoic acid
CID 69170701
methyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 641297
CID 59090938
CID 59090938
CID 69129935
CID 69129935
(4-methoxyphenyl) (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 774853
(E)-3-(4-methoxyphenyl)-1-[(2R,5R)-4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
CID 1009678
(1E)-1-(4-methoxyphenyl)-5-methylhexa-1,4-dien-3-one
CID 101348718

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-3-methoxy-6-[3-(4-methoxyphenyl)prop-2-enoyl]cyclohex-2-en-1-one?
The IUPAC name of 5-hydroxy-3-methoxy-6-[3-(4-methoxyphenyl)prop-2-enoyl]cyclohex-2-en-1-one (CID 123756612) is 5-hydroxy-3-methoxy-6-[3-(4-methoxyphenyl)prop-2-enoyl]cyclohex-2-en-1-one.
What is the SMILES notation for 5-hydroxy-3-methoxy-6-[3-(4-methoxyphenyl)prop-2-enoyl]cyclohex-2-en-1-one?
The canonical SMILES for 5-hydroxy-3-methoxy-6-[3-(4-methoxyphenyl)prop-2-enoyl]cyclohex-2-en-1-one is COC1=CC(=O)C(C(=O)C=Cc2ccc(OC)cc2)C(O)C1.
What is the InChIKey of 5-hydroxy-3-methoxy-6-[3-(4-methoxyphenyl)prop-2-enoyl]cyclohex-2-en-1-one?
The InChIKey is PVCKXFIXSWFCFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O5/c1-21-12-6-3-11(4-7-12)5-8-14(18)17-15(19)9-13(22-2)10-16(17)20/h3-9,16-17,20H,10H2,1-2H3.
What are the key properties of 5-hydroxy-3-methoxy-6-[3-(4-methoxyphenyl)prop-2-enoyl]cyclohex-2-en-1-one?
5-hydroxy-3-methoxy-6-[3-(4-methoxyphenyl)prop-2-enoyl]cyclohex-2-en-1-one has a molecular weight of 302.33 g/mol, XLogP of 1.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-3-methoxy-6-[3-(4-methoxyphenyl)prop-2-enoyl]cyclohex-2-en-1-one is sourced from PubChem (CID 123756612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).