(4-oxo-5-phenylmethoxypyran-2-yl)methyl (E)-3-(4-methylphenyl)prop-2-enoate

C23H20O5 — CID 84558631

IUPAC(4-oxo-5-phenylmethoxypyran-2-yl)methyl (E)-3-(4-methylphenyl)prop-2-enoate
SMILESCc1ccc(/C=C/C(=O)OCc2cc(=O)c(OCc3ccccc3)co2)cc1
InChIInChI=1S/C23H20O5/c1-17-7-9-18(10-8-17)11-12-23(25)28-15-20-13-21(24)22(16-26-20)27-14-19-5-3-2-4-6-19/h2-13,16H,14-15H2,1H3/b12-11+
InChIKeyNDZNPCWOWCOUNG-VAWYXSNFSA-N
MW376.41 g/mol
LogP4.28
Rot. Bonds7

About (4-oxo-5-phenylmethoxypyran-2-yl)methyl (E)-3-(4-methylphenyl)prop-2-enoate

(4-oxo-5-phenylmethoxypyran-2-yl)methyl (E)-3-(4-methylphenyl)prop-2-enoate (PubChem CID 84558631) has the molecular formula C23H20O5 and a molecular weight of 376.41 g/mol. Its IUPAC name is (4-oxo-5-phenylmethoxypyran-2-yl)methyl (E)-3-(4-methylphenyl)prop-2-enoate.

Molecular Properties

Compound Name(4-oxo-5-phenylmethoxypyran-2-yl)methyl (E)-3-(4-methylphenyl)prop-2-enoate
PubChem CID84558631
Molecular FormulaC23H20O5
Molecular Weight376.41 g/mol
Exact Mass376.13
IUPAC Name(4-oxo-5-phenylmethoxypyran-2-yl)methyl (E)-3-(4-methylphenyl)prop-2-enoate
SMILESCc1ccc(/C=C/C(=O)OCc2cc(=O)c(OCc3ccccc3)co2)cc1
InChIInChI=1S/C23H20O5/c1-17-7-9-18(10-8-17)11-12-23(25)28-15-20-13-21(24)22(16-26-20)27-14-19-5-3-2-4-6-19/h2-13,16H,14-15H2,1H3/b12-11+
InChIKeyNDZNPCWOWCOUNG-VAWYXSNFSA-N
XLogP4.28
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-oxo-5-phenylmethoxypyran-2-yl)methyl 2-(2,6-dimethylphenoxy)acetate
CID 84559638
(4-methylphenyl) (E)-3-(4-phenylmethoxyphenyl)prop-2-enoate
CID 19175340
(4-oxo-5-phenylmethoxypyran-2-yl)methyl 3,4,5-trimethoxybenzoate
CID 84559516
5-[(3,5-dimethylphenyl)methoxy]-2-[[4-(3-phenylprop-2-enoyl)piperazin-1-yl]methyl]pyran-4-one
CID 75159586
ethyl 3-(3-ethoxy-4-phenylmethoxyphenyl)prop-2-enoate
CID 54167741
3-phenylpropyl (E)-3-(4-methylphenyl)prop-2-enoate
CID 6234129
[5-[(4-methylphenyl)methoxy]-4-oxopyran-2-yl] hydrogen carbonate
CID 87670324
(5-hydroxy-4-oxopyran-2-yl)methyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 162668691
2-(hepta-1,3,5-trien-3-yloxymethyl)-5-phenylmethoxypyran-4-one
CID 123388301
(5-hydroxy-4-oxopyran-2-yl)methyl (E)-3-(3-hydroxyphenyl)prop-2-enoate
CID 138857538
ethyl (Z)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoate
CID 92840869
(4-oxo-5-phenylmethoxypyran-2-yl)methyl 3-bromobenzoate
CID 84558880

Frequently Asked Questions

What is the IUPAC name of (4-oxo-5-phenylmethoxypyran-2-yl)methyl (E)-3-(4-methylphenyl)prop-2-enoate?
The IUPAC name of (4-oxo-5-phenylmethoxypyran-2-yl)methyl (E)-3-(4-methylphenyl)prop-2-enoate (CID 84558631) is (4-oxo-5-phenylmethoxypyran-2-yl)methyl (E)-3-(4-methylphenyl)prop-2-enoate.
What is the SMILES notation for (4-oxo-5-phenylmethoxypyran-2-yl)methyl (E)-3-(4-methylphenyl)prop-2-enoate?
The canonical SMILES for (4-oxo-5-phenylmethoxypyran-2-yl)methyl (E)-3-(4-methylphenyl)prop-2-enoate is Cc1ccc(/C=C/C(=O)OCc2cc(=O)c(OCc3ccccc3)co2)cc1.
What is the InChIKey of (4-oxo-5-phenylmethoxypyran-2-yl)methyl (E)-3-(4-methylphenyl)prop-2-enoate?
The InChIKey is NDZNPCWOWCOUNG-VAWYXSNFSA-N. The full InChI is InChI=1S/C23H20O5/c1-17-7-9-18(10-8-17)11-12-23(25)28-15-20-13-21(24)22(16-26-20)27-14-19-5-3-2-4-6-19/h2-13,16H,14-15H2,1H3/b12-11+.
What are the key properties of (4-oxo-5-phenylmethoxypyran-2-yl)methyl (E)-3-(4-methylphenyl)prop-2-enoate?
(4-oxo-5-phenylmethoxypyran-2-yl)methyl (E)-3-(4-methylphenyl)prop-2-enoate has a molecular weight of 376.41 g/mol, XLogP of 4.28, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-5-phenylmethoxypyran-2-yl)methyl (E)-3-(4-methylphenyl)prop-2-enoate is sourced from PubChem (CID 84558631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).