4-hydroxy-6-methyl-3-[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]pyran-2-one

C18H18O4 — CID 135625905

IUPAC4-hydroxy-6-methyl-3-[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]pyran-2-one
SMILESCc1cc(O)c(C(=O)/C=C/c2ccc(C(C)C)cc2)c(=O)o1
InChIInChI=1S/C18H18O4/c1-11(2)14-7-4-13(5-8-14)6-9-15(19)17-16(20)10-12(3)22-18(17)21/h4-11,20H,1-3H3/b9-6+
InChIKeyLWZLDXSMRRHHGP-RMKNXTFCSA-N
MW298.34 g/mol
LogP3.67
Rot. Bonds4

About 4-hydroxy-6-methyl-3-[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]pyran-2-one

4-hydroxy-6-methyl-3-[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]pyran-2-one (PubChem CID 135625905) has the molecular formula C18H18O4 and a molecular weight of 298.34 g/mol. Its IUPAC name is 4-hydroxy-6-methyl-3-[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]pyran-2-one.

Molecular Properties

Compound Name4-hydroxy-6-methyl-3-[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]pyran-2-one
PubChem CID135625905
Molecular FormulaC18H18O4
Molecular Weight298.34 g/mol
Exact Mass298.12
IUPAC Name4-hydroxy-6-methyl-3-[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]pyran-2-one
SMILESCc1cc(O)c(C(=O)/C=C/c2ccc(C(C)C)cc2)c(=O)o1
InChIInChI=1S/C18H18O4/c1-11(2)14-7-4-13(5-8-14)6-9-15(19)17-16(20)10-12(3)22-18(17)21/h4-11,20H,1-3H3/b9-6+
InChIKeyLWZLDXSMRRHHGP-RMKNXTFCSA-N
XLogP3.67
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-hydroxy-6-methyl-3-[(2E)-3-phenylprop-2-enoyl]-2H-pyran-2-one
CID 135400373
4-hydroxy-6-methyl-3-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]pyran-2-one
CID 135829671
CID 54676413
CID 54676413
3-Acetyl-5-benzylidene-4-hydroxyfuran-2(5H)-one
CID 54723226
3-[(E)-3-(2-fluorophenyl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one
CID 135681164
3-[(2E)-3-(biphenyl-4-yl)prop-2-enoyl]-4-hydroxy-6-methyl-2H-pyran-2-one
CID 135633351
4-hydroxy-6-methyl-3-[(E)-3-(3-methylphenyl)prop-2-enoyl]pyran-2-one
CID 135556049
(E)-3-(3-(4-fluorophenyl)acryloyl)-4-hydroxy-6-methyl-2H-pyran-2-one
CID 135633570
3-[(E)-3-(3,4-difluorophenyl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one
CID 135677173
4-hydroxy-6-methyl-3-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]pyran-2-one
CID 135708427
4-hydroxy-6-methyl-3-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]pyran-2-one
CID 135829672
3-[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one
CID 170775605

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-6-methyl-3-[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]pyran-2-one?
The IUPAC name of 4-hydroxy-6-methyl-3-[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]pyran-2-one (CID 135625905) is 4-hydroxy-6-methyl-3-[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]pyran-2-one.
What is the SMILES notation for 4-hydroxy-6-methyl-3-[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]pyran-2-one?
The canonical SMILES for 4-hydroxy-6-methyl-3-[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]pyran-2-one is Cc1cc(O)c(C(=O)/C=C/c2ccc(C(C)C)cc2)c(=O)o1.
What is the InChIKey of 4-hydroxy-6-methyl-3-[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]pyran-2-one?
The InChIKey is LWZLDXSMRRHHGP-RMKNXTFCSA-N. The full InChI is InChI=1S/C18H18O4/c1-11(2)14-7-4-13(5-8-14)6-9-15(19)17-16(20)10-12(3)22-18(17)21/h4-11,20H,1-3H3/b9-6+.
What are the key properties of 4-hydroxy-6-methyl-3-[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]pyran-2-one?
4-hydroxy-6-methyl-3-[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]pyran-2-one has a molecular weight of 298.34 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-6-methyl-3-[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]pyran-2-one is sourced from PubChem (CID 135625905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).