[5-[(E)-3-(2,6-dimethylpyran-4-ylidene)prop-1-enyl]-2-hydroxyphenyl] formate

C17H16O4 — CID 58131013

IUPAC[5-[(E)-3-(2,6-dimethylpyran-4-ylidene)prop-1-enyl]-2-hydroxyphenyl] formate
SMILESCC1=CC(=C/C=C/c2ccc(O)c(OC=O)c2)C=C(C)O1
InChIInChI=1S/C17H16O4/c1-12-8-15(9-13(2)21-12)5-3-4-14-6-7-16(19)17(10-14)20-11-18/h3-11,19H,1-2H3/b4-3+
InChIKeyNPVFTGIVUFWBGD-ONEGZZNKSA-N
MW284.31 g/mol
LogP3.70
Rot. Bonds4

About [5-[(E)-3-(2,6-dimethylpyran-4-ylidene)prop-1-enyl]-2-hydroxyphenyl] formate

[5-[(E)-3-(2,6-dimethylpyran-4-ylidene)prop-1-enyl]-2-hydroxyphenyl] formate (PubChem CID 58131013) has the molecular formula C17H16O4 and a molecular weight of 284.31 g/mol. Its IUPAC name is [5-[(E)-3-(2,6-dimethylpyran-4-ylidene)prop-1-enyl]-2-hydroxyphenyl] formate.

Molecular Properties

Compound Name[5-[(E)-3-(2,6-dimethylpyran-4-ylidene)prop-1-enyl]-2-hydroxyphenyl] formate
PubChem CID58131013
Molecular FormulaC17H16O4
Molecular Weight284.31 g/mol
Exact Mass284.10
IUPAC Name[5-[(E)-3-(2,6-dimethylpyran-4-ylidene)prop-1-enyl]-2-hydroxyphenyl] formate
SMILESCC1=CC(=C/C=C/c2ccc(O)c(OC=O)c2)C=C(C)O1
InChIInChI=1S/C17H16O4/c1-12-8-15(9-13(2)21-12)5-3-4-14-6-7-16(19)17(10-14)20-11-18/h3-11,19H,1-2H3/b4-3+
InChIKeyNPVFTGIVUFWBGD-ONEGZZNKSA-N
XLogP3.70
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [5-[(E)-3-(2,6-dimethylpyran-4-ylidene)prop-1-enyl]-2-hydroxyphenyl] formate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[5-[(1E,3E)-4-dibenzofuran-2-ylbuta-1,3-dienyl]-2-hydroxyphenyl] formate
CID 58130846
3-(4-hydroxy-3-methoxyphenyl)prop-2-enal;(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enal
CID 172694499
ethane;(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enal
CID 145227199
5-[3-(3-ethoxy-4-hydroxyphenyl)prop-2-enylidene]-1,3-oxazolidine-2,4-dione
CID 57083165
(E)-3-(3-ethoxy-4-hydroxyphenyl)prop-2-enal
CID 82362855
4-[(1E,3E)-4-(3,4-dimethoxyphenyl)buta-1,3-dienyl]-2-methoxyphenol
CID 87643823
(2E,6Z)-2,6-bis[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enylidene]cyclohexan-1-one
CID 20842383
(2E,4E)-5-(4-hydroxy-3-methoxyphenyl)penta-2,4-dienoic acid
CID 14053117
methyl (2E,4E)-5-(4-hydroxy-3-methoxyphenyl)penta-2,4-dienoate
CID 152502233
methyl (2Z,4E)-5-(4-hydroxy-3-methoxyphenyl)penta-2,4-dienoate
CID 166068269
(2-hydroxy-4-methylphenyl) formate
CID 58909986
3,4-dihydroxybenzaldehyde;(E)-3-(3-hydroxy-4-methylphenyl)prop-2-enal
CID 162213791

Frequently Asked Questions

What is the IUPAC name of [5-[(E)-3-(2,6-dimethylpyran-4-ylidene)prop-1-enyl]-2-hydroxyphenyl] formate?
The IUPAC name of [5-[(E)-3-(2,6-dimethylpyran-4-ylidene)prop-1-enyl]-2-hydroxyphenyl] formate (CID 58131013) is [5-[(E)-3-(2,6-dimethylpyran-4-ylidene)prop-1-enyl]-2-hydroxyphenyl] formate.
What is the SMILES notation for [5-[(E)-3-(2,6-dimethylpyran-4-ylidene)prop-1-enyl]-2-hydroxyphenyl] formate?
The canonical SMILES for [5-[(E)-3-(2,6-dimethylpyran-4-ylidene)prop-1-enyl]-2-hydroxyphenyl] formate is CC1=CC(=C/C=C/c2ccc(O)c(OC=O)c2)C=C(C)O1.
What is the InChIKey of [5-[(E)-3-(2,6-dimethylpyran-4-ylidene)prop-1-enyl]-2-hydroxyphenyl] formate?
The InChIKey is NPVFTGIVUFWBGD-ONEGZZNKSA-N. The full InChI is InChI=1S/C17H16O4/c1-12-8-15(9-13(2)21-12)5-3-4-14-6-7-16(19)17(10-14)20-11-18/h3-11,19H,1-2H3/b4-3+.
What are the key properties of [5-[(E)-3-(2,6-dimethylpyran-4-ylidene)prop-1-enyl]-2-hydroxyphenyl] formate?
[5-[(E)-3-(2,6-dimethylpyran-4-ylidene)prop-1-enyl]-2-hydroxyphenyl] formate has a molecular weight of 284.31 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(E)-3-(2,6-dimethylpyran-4-ylidene)prop-1-enyl]-2-hydroxyphenyl] formate is sourced from PubChem (CID 58131013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).