(2,5-dimethylphenyl) 3-(5-methylfuran-2-yl)prop-2-enoate

C16H16O3 — CID 918130

IUPAC(2,5-dimethylphenyl) 3-(5-methylfuran-2-yl)prop-2-enoate
SMILESCc1ccc(C)c(OC(=O)C=Cc2ccc(C)o2)c1
InChIInChI=1S/C16H16O3/c1-11-4-5-12(2)15(10-11)19-16(17)9-8-14-7-6-13(3)18-14/h4-10H,1-3H3
InChIKeyKCPKZROVRIJMHP-UHFFFAOYSA-N
MW256.30 g/mol
LogP3.82
Rot. Bonds3

About (2,5-dimethylphenyl) 3-(5-methylfuran-2-yl)prop-2-enoate

(2,5-dimethylphenyl) 3-(5-methylfuran-2-yl)prop-2-enoate (PubChem CID 918130) has the molecular formula C16H16O3 and a molecular weight of 256.30 g/mol. Its IUPAC name is (2,5-dimethylphenyl) 3-(5-methylfuran-2-yl)prop-2-enoate.

Molecular Properties

Compound Name(2,5-dimethylphenyl) 3-(5-methylfuran-2-yl)prop-2-enoate
PubChem CID918130
Molecular FormulaC16H16O3
Molecular Weight256.30 g/mol
Exact Mass256.11
IUPAC Name(2,5-dimethylphenyl) 3-(5-methylfuran-2-yl)prop-2-enoate
SMILESCc1ccc(C)c(OC(=O)C=Cc2ccc(C)o2)c1
InChIInChI=1S/C16H16O3/c1-11-4-5-12(2)15(10-11)19-16(17)9-8-14-7-6-13(3)18-14/h4-10H,1-3H3
InChIKeyKCPKZROVRIJMHP-UHFFFAOYSA-N
XLogP3.82
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2,5-dimethylphenyl) 3-(4-methoxyphenyl)prop-2-enoate
CID 918141
(2-phenylphenyl) (E)-3-(5-methylfuran-2-yl)prop-2-enoate
CID 922966
(2-bromo-4-ethylphenyl) (E)-3-(5-methylfuran-2-yl)prop-2-enoate
CID 932753
[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] (E)-3-(5-methylfuran-2-yl)prop-2-enoate
CID 2424908
(7-methyl-2-oxochromen-4-yl)methyl 3-(5-methylfuran-2-yl)prop-2-enoate
CID 3456159
[4-(ethoxycarbonylamino)phenyl] 3-(5-methylfuran-2-yl)prop-2-enoate
CID 72688914
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] (E)-3-(5-methylfuran-2-yl)prop-2-enoate
CID 2526187
1-O-decyl 4-O-(2,5-dimethylphenyl) (E)-but-2-enedioate
CID 91711276
N-(4,5-dimethoxy-2-methylphenyl)-3-(5-methylfuran-2-yl)prop-2-enamide
CID 75618524
N-(2,5-dimethoxyphenyl)-3-(5-methylfuran-2-yl)prop-2-enamide
CID 712960
(E)-N-(2,5-dimethoxyphenyl)-3-(5-methylfuran-2-yl)prop-2-enamide
CID 712961
[2-(carbamoylamino)-2-oxoethyl] 3-(5-methylfuran-2-yl)prop-2-enoate
CID 3652907

Frequently Asked Questions

What is the IUPAC name of (2,5-dimethylphenyl) 3-(5-methylfuran-2-yl)prop-2-enoate?
The IUPAC name of (2,5-dimethylphenyl) 3-(5-methylfuran-2-yl)prop-2-enoate (CID 918130) is (2,5-dimethylphenyl) 3-(5-methylfuran-2-yl)prop-2-enoate.
What is the SMILES notation for (2,5-dimethylphenyl) 3-(5-methylfuran-2-yl)prop-2-enoate?
The canonical SMILES for (2,5-dimethylphenyl) 3-(5-methylfuran-2-yl)prop-2-enoate is Cc1ccc(C)c(OC(=O)C=Cc2ccc(C)o2)c1.
What is the InChIKey of (2,5-dimethylphenyl) 3-(5-methylfuran-2-yl)prop-2-enoate?
The InChIKey is KCPKZROVRIJMHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O3/c1-11-4-5-12(2)15(10-11)19-16(17)9-8-14-7-6-13(3)18-14/h4-10H,1-3H3.
What are the key properties of (2,5-dimethylphenyl) 3-(5-methylfuran-2-yl)prop-2-enoate?
(2,5-dimethylphenyl) 3-(5-methylfuran-2-yl)prop-2-enoate has a molecular weight of 256.30 g/mol, XLogP of 3.82, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dimethylphenyl) 3-(5-methylfuran-2-yl)prop-2-enoate is sourced from PubChem (CID 918130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).