3-[(E)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoyl]-6-methylpyran-2,4-dione

C23H20O6 — CID 6173988

IUPAC3-[(E)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoyl]-6-methylpyran-2,4-dione
SMILESCOc1cc(/C=C/C(=O)C2C(=O)C=C(C)OC2=O)ccc1OCc1ccccc1
InChIInChI=1S/C23H20O6/c1-15-12-19(25)22(23(26)29-15)18(24)10-8-16-9-11-20(21(13-16)27-2)28-14-17-6-4-3-5-7-17/h3-13,22H,14H2,1-2H3/b10-8+
InChIKeyBAADPLBZMWSGHB-CSKARUKUSA-N
MW392.41 g/mol
LogP3.50
Rot. Bonds7

About 3-[(E)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoyl]-6-methylpyran-2,4-dione

3-[(E)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoyl]-6-methylpyran-2,4-dione (PubChem CID 6173988) has the molecular formula C23H20O6 and a molecular weight of 392.41 g/mol. Its IUPAC name is 3-[(E)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoyl]-6-methylpyran-2,4-dione.

Molecular Properties

Compound Name3-[(E)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoyl]-6-methylpyran-2,4-dione
PubChem CID6173988
Molecular FormulaC23H20O6
Molecular Weight392.41 g/mol
Exact Mass392.13
IUPAC Name3-[(E)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoyl]-6-methylpyran-2,4-dione
SMILESCOc1cc(/C=C/C(=O)C2C(=O)C=C(C)OC2=O)ccc1OCc1ccccc1
InChIInChI=1S/C23H20O6/c1-15-12-19(25)22(23(26)29-15)18(24)10-8-16-9-11-20(21(13-16)27-2)28-14-17-6-4-3-5-7-17/h3-13,22H,14H2,1-2H3/b10-8+
InChIKeyBAADPLBZMWSGHB-CSKARUKUSA-N
XLogP3.50
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.41
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[3-(3-ethoxy-4-methoxyphenyl)prop-2-enoyl]-6-methylpyran-2,4-dione
CID 3289051
6-methyl-3-[3-(2-phenylmethoxyphenyl)prop-2-enoyl]pyran-2,4-dione
CID 5144938
ethyl (Z)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoate
CID 92840869
(E)-N-benzyl-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enamide
CID 1188981
(E)-3-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 42314643
(3R)-3-[(Z)-3-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)prop-2-enoyl]-6-methylpyran-2,4-dione
CID 94189174
N-[4-(3-methoxy-4-phenylmethoxyphenyl)but-3-en-2-ylidene]hydroxylamine
CID 739210
1-methoxy-4-[2-(4-methoxy-3-phenylmethoxyphenyl)ethenyl]-2-phenylmethoxybenzene
CID 54382192
(E)-N-(2,6-dimethylphenyl)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enamide
CID 1188946
(E)-N-cyclopentyl-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enamide
CID 51058234
3-(4-methoxy-3-phenylmethoxyphenyl)prop-2-enehydrazide
CID 131849552
(E)-N-cyclohexyl-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enamide
CID 1188929

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoyl]-6-methylpyran-2,4-dione?
The IUPAC name of 3-[(E)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoyl]-6-methylpyran-2,4-dione (CID 6173988) is 3-[(E)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoyl]-6-methylpyran-2,4-dione.
What is the SMILES notation for 3-[(E)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoyl]-6-methylpyran-2,4-dione?
The canonical SMILES for 3-[(E)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoyl]-6-methylpyran-2,4-dione is COc1cc(/C=C/C(=O)C2C(=O)C=C(C)OC2=O)ccc1OCc1ccccc1.
What is the InChIKey of 3-[(E)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoyl]-6-methylpyran-2,4-dione?
The InChIKey is BAADPLBZMWSGHB-CSKARUKUSA-N. The full InChI is InChI=1S/C23H20O6/c1-15-12-19(25)22(23(26)29-15)18(24)10-8-16-9-11-20(21(13-16)27-2)28-14-17-6-4-3-5-7-17/h3-13,22H,14H2,1-2H3/b10-8+.
What are the key properties of 3-[(E)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoyl]-6-methylpyran-2,4-dione?
3-[(E)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoyl]-6-methylpyran-2,4-dione has a molecular weight of 392.41 g/mol, XLogP of 3.50, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoyl]-6-methylpyran-2,4-dione is sourced from PubChem (CID 6173988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).