6-methyl-3-[3-(2-phenylmethoxyphenyl)prop-2-enoyl]pyran-2,4-dione

C22H18O5 — CID 5144938

IUPAC6-methyl-3-[3-(2-phenylmethoxyphenyl)prop-2-enoyl]pyran-2,4-dione
SMILESCC1=CC(=O)C(C(=O)C=Cc2ccccc2OCc2ccccc2)C(=O)O1
InChIInChI=1S/C22H18O5/c1-15-13-19(24)21(22(25)27-15)18(23)12-11-17-9-5-6-10-20(17)26-14-16-7-3-2-4-8-16/h2-13,21H,14H2,1H3
InChIKeyDQFBGRBRBTYTHE-UHFFFAOYSA-N
MW362.38 g/mol
LogP3.49
Rot. Bonds6

About 6-methyl-3-[3-(2-phenylmethoxyphenyl)prop-2-enoyl]pyran-2,4-dione

6-methyl-3-[3-(2-phenylmethoxyphenyl)prop-2-enoyl]pyran-2,4-dione (PubChem CID 5144938) has the molecular formula C22H18O5 and a molecular weight of 362.38 g/mol. Its IUPAC name is 6-methyl-3-[3-(2-phenylmethoxyphenyl)prop-2-enoyl]pyran-2,4-dione.

Molecular Properties

Compound Name6-methyl-3-[3-(2-phenylmethoxyphenyl)prop-2-enoyl]pyran-2,4-dione
PubChem CID5144938
Molecular FormulaC22H18O5
Molecular Weight362.38 g/mol
Exact Mass362.12
IUPAC Name6-methyl-3-[3-(2-phenylmethoxyphenyl)prop-2-enoyl]pyran-2,4-dione
SMILESCC1=CC(=O)C(C(=O)C=Cc2ccccc2OCc2ccccc2)C(=O)O1
InChIInChI=1S/C22H18O5/c1-15-13-19(24)21(22(25)27-15)18(23)12-11-17-9-5-6-10-20(17)26-14-16-7-3-2-4-8-16/h2-13,21H,14H2,1H3
InChIKeyDQFBGRBRBTYTHE-UHFFFAOYSA-N
XLogP3.49
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.38
LogP ≤ 53.49
H-Bond Donors ≤ 50
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

3-[(E)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoyl]-6-methylpyran-2,4-dione
CID 6173988
(3S)-3-[(E)-3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]-6-methylpyran-2,4-dione
CID 2109977
3-[(E)-3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]-6-methylpyran-2,4-dione
CID 6145073
6-methyl-3-[(E)-3-(2-propan-2-yloxyphenyl)prop-2-enoyl]pyran-2,4-dione
CID 42993540
3-[(E)-3-(3-ethoxy-2-propoxyphenyl)prop-2-enoyl]-6-methylpyran-2,4-dione
CID 42998258
(E)-N,N-dimethyl-3-(2-phenylmethoxyphenyl)prop-2-enamide
CID 15255199
(E)-3-[2-[(E)-2-(2-phenylmethoxyphenyl)ethenyl]phenyl]prop-2-enoic acid
CID 11210487
4-hydroxy-6-methyl-3-[(E)-3-(2-phenylmethoxyphenyl)prop-2-enoyl]pyran-2-one
CID 135708428
3-[2-(pyridin-4-ylmethoxy)phenyl]prop-2-enoic acid
CID 53405811
(E)-4-[2-[(2-methylphenyl)methoxy]phenyl]but-3-en-2-one
CID 82184699
3-[2-[(3-fluorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 5116496
(E)-1-(2-hydroxy-4-methoxyphenyl)-3-(2-phenylmethoxyphenyl)prop-2-en-1-one
CID 15887380

Frequently Asked Questions

What is the IUPAC name of 6-methyl-3-[3-(2-phenylmethoxyphenyl)prop-2-enoyl]pyran-2,4-dione?
The IUPAC name of 6-methyl-3-[3-(2-phenylmethoxyphenyl)prop-2-enoyl]pyran-2,4-dione (CID 5144938) is 6-methyl-3-[3-(2-phenylmethoxyphenyl)prop-2-enoyl]pyran-2,4-dione.
What is the SMILES notation for 6-methyl-3-[3-(2-phenylmethoxyphenyl)prop-2-enoyl]pyran-2,4-dione?
The canonical SMILES for 6-methyl-3-[3-(2-phenylmethoxyphenyl)prop-2-enoyl]pyran-2,4-dione is CC1=CC(=O)C(C(=O)C=Cc2ccccc2OCc2ccccc2)C(=O)O1.
What is the InChIKey of 6-methyl-3-[3-(2-phenylmethoxyphenyl)prop-2-enoyl]pyran-2,4-dione?
The InChIKey is DQFBGRBRBTYTHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18O5/c1-15-13-19(24)21(22(25)27-15)18(23)12-11-17-9-5-6-10-20(17)26-14-16-7-3-2-4-8-16/h2-13,21H,14H2,1H3.
What are the key properties of 6-methyl-3-[3-(2-phenylmethoxyphenyl)prop-2-enoyl]pyran-2,4-dione?
6-methyl-3-[3-(2-phenylmethoxyphenyl)prop-2-enoyl]pyran-2,4-dione has a molecular weight of 362.38 g/mol, XLogP of 3.49, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3-[3-(2-phenylmethoxyphenyl)prop-2-enoyl]pyran-2,4-dione is sourced from PubChem (CID 5144938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).