(2-methyl-6-oxopyran-4-yl) (E)-3-(4-methoxyphenyl)prop-2-enoate

C16H14O5 — CID 67979099

IUPAC(2-methyl-6-oxopyran-4-yl) (E)-3-(4-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)Oc2cc(C)oc(=O)c2)cc1
InChIInChI=1S/C16H14O5/c1-11-9-14(10-16(18)20-11)21-15(17)8-5-12-3-6-13(19-2)7-4-12/h3-10H,1-2H3/b8-5+
InChIKeyYCGWJZKFYSFKQO-VMPITWQZSA-N
MW286.28 g/mol
LogP2.58
Rot. Bonds4

About (2-methyl-6-oxopyran-4-yl) (E)-3-(4-methoxyphenyl)prop-2-enoate

(2-methyl-6-oxopyran-4-yl) (E)-3-(4-methoxyphenyl)prop-2-enoate (PubChem CID 67979099) has the molecular formula C16H14O5 and a molecular weight of 286.28 g/mol. Its IUPAC name is (2-methyl-6-oxopyran-4-yl) (E)-3-(4-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name(2-methyl-6-oxopyran-4-yl) (E)-3-(4-methoxyphenyl)prop-2-enoate
PubChem CID67979099
Molecular FormulaC16H14O5
Molecular Weight286.28 g/mol
Exact Mass286.08
IUPAC Name(2-methyl-6-oxopyran-4-yl) (E)-3-(4-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)Oc2cc(C)oc(=O)c2)cc1
InChIInChI=1S/C16H14O5/c1-11-9-14(10-16(18)20-11)21-15(17)8-5-12-3-6-13(19-2)7-4-12/h3-10H,1-2H3/b8-5+
InChIKeyYCGWJZKFYSFKQO-VMPITWQZSA-N
XLogP2.58
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.28
LogP ≤ 52.58
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-methoxyphenyl) (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 774853
(4-chloro-3,5-dimethylphenyl) (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 917991
[3-iodo-4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 144703857
naphthalen-2-yl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 886279
(4-formylphenyl) 3-(4-methoxyphenyl)prop-2-enoate
CID 71945324
methyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 641297
(4-fluorophenyl) 3-(4-methoxyphenyl)prop-2-enoate
CID 1328070
(4-methoxyphenyl) 3-(4-fluorophenyl)prop-2-enoate
CID 724777
(4-methoxyphenyl) (E)-3-(4-fluorophenyl)prop-2-enoate
CID 724778
(2,5-dimethylphenyl) 3-(4-methoxyphenyl)prop-2-enoate
CID 918141
(3-hydroxyphenyl) (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 101102620
(2,4-dichlorophenyl) 3-(4-methoxyphenyl)prop-2-enoate
CID 774847

Frequently Asked Questions

What is the IUPAC name of (2-methyl-6-oxopyran-4-yl) (E)-3-(4-methoxyphenyl)prop-2-enoate?
The IUPAC name of (2-methyl-6-oxopyran-4-yl) (E)-3-(4-methoxyphenyl)prop-2-enoate (CID 67979099) is (2-methyl-6-oxopyran-4-yl) (E)-3-(4-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for (2-methyl-6-oxopyran-4-yl) (E)-3-(4-methoxyphenyl)prop-2-enoate?
The canonical SMILES for (2-methyl-6-oxopyran-4-yl) (E)-3-(4-methoxyphenyl)prop-2-enoate is COc1ccc(/C=C/C(=O)Oc2cc(C)oc(=O)c2)cc1.
What is the InChIKey of (2-methyl-6-oxopyran-4-yl) (E)-3-(4-methoxyphenyl)prop-2-enoate?
The InChIKey is YCGWJZKFYSFKQO-VMPITWQZSA-N. The full InChI is InChI=1S/C16H14O5/c1-11-9-14(10-16(18)20-11)21-15(17)8-5-12-3-6-13(19-2)7-4-12/h3-10H,1-2H3/b8-5+.
What are the key properties of (2-methyl-6-oxopyran-4-yl) (E)-3-(4-methoxyphenyl)prop-2-enoate?
(2-methyl-6-oxopyran-4-yl) (E)-3-(4-methoxyphenyl)prop-2-enoate has a molecular weight of 286.28 g/mol, XLogP of 2.58, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-6-oxopyran-4-yl) (E)-3-(4-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 67979099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).