ethyl 4-[(E)-2-(4,4-dimethyl-2,3-dihydrochromen-6-yl)prop-1-enyl]benzoate

C23H26O3 — CID 6443644

IUPACethyl 4-[(E)-2-(4,4-dimethyl-2,3-dihydrochromen-6-yl)prop-1-enyl]benzoate
SMILESCCOC(=O)c1ccc(/C=C(\C)c2ccc3c(c2)C(C)(C)CCO3)cc1
InChIInChI=1S/C23H26O3/c1-5-25-22(24)18-8-6-17(7-9-18)14-16(2)19-10-11-21-20(15-19)23(3,4)12-13-26-21/h6-11,14-15H,5,12-13H2,1-4H3/b16-14+
InChIKeyQXYCYAHDTWXJCZ-JQIJEIRASA-N
MW350.46 g/mol
LogP5.48
Rot. Bonds4

About ethyl 4-[(E)-2-(4,4-dimethyl-2,3-dihydrochromen-6-yl)prop-1-enyl]benzoate

ethyl 4-[(E)-2-(4,4-dimethyl-2,3-dihydrochromen-6-yl)prop-1-enyl]benzoate (PubChem CID 6443644) has the molecular formula C23H26O3 and a molecular weight of 350.46 g/mol. Its IUPAC name is ethyl 4-[(E)-2-(4,4-dimethyl-2,3-dihydrochromen-6-yl)prop-1-enyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[(E)-2-(4,4-dimethyl-2,3-dihydrochromen-6-yl)prop-1-enyl]benzoate
PubChem CID6443644
Molecular FormulaC23H26O3
Molecular Weight350.46 g/mol
Exact Mass350.19
IUPAC Nameethyl 4-[(E)-2-(4,4-dimethyl-2,3-dihydrochromen-6-yl)prop-1-enyl]benzoate
SMILESCCOC(=O)c1ccc(/C=C(\C)c2ccc3c(c2)C(C)(C)CCO3)cc1
InChIInChI=1S/C23H26O3/c1-5-25-22(24)18-8-6-17(7-9-18)14-16(2)19-10-11-21-20(15-19)23(3,4)12-13-26-21/h6-11,14-15H,5,12-13H2,1-4H3/b16-14+
InChIKeyQXYCYAHDTWXJCZ-JQIJEIRASA-N
XLogP5.48
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.46
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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6H-dibenzo(b,d)pyran-6-one
CID 16173
4'-Isopropylflavone
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4'-(Octyloxy)-[1,1'-biphenyl]-4-carboxylic acid
CID 2802556
6-Methyl-4-phenyl-3,4-dihydrochromen-2-one
CID 3791643
3-(3-methoxyphenyl)-6-methyl-2H-chromen-2-one
CID 44622873
6-Methyl-2-phenyl-chromen-4-one
CID 689013
2-(4-Methoxyphenethyl)chromone
CID 185208
(3E)-2,3-Dihydro-3-((4-methylphenyl)methylene)-4H-1-benzopyran-4-one
CID 914811
4-(Heptyloxy)-4'-biphenylcarboxylic Acid
CID 4433908

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(E)-2-(4,4-dimethyl-2,3-dihydrochromen-6-yl)prop-1-enyl]benzoate?
The IUPAC name of ethyl 4-[(E)-2-(4,4-dimethyl-2,3-dihydrochromen-6-yl)prop-1-enyl]benzoate (CID 6443644) is ethyl 4-[(E)-2-(4,4-dimethyl-2,3-dihydrochromen-6-yl)prop-1-enyl]benzoate.
What is the SMILES notation for ethyl 4-[(E)-2-(4,4-dimethyl-2,3-dihydrochromen-6-yl)prop-1-enyl]benzoate?
The canonical SMILES for ethyl 4-[(E)-2-(4,4-dimethyl-2,3-dihydrochromen-6-yl)prop-1-enyl]benzoate is CCOC(=O)c1ccc(/C=C(\C)c2ccc3c(c2)C(C)(C)CCO3)cc1.
What is the InChIKey of ethyl 4-[(E)-2-(4,4-dimethyl-2,3-dihydrochromen-6-yl)prop-1-enyl]benzoate?
The InChIKey is QXYCYAHDTWXJCZ-JQIJEIRASA-N. The full InChI is InChI=1S/C23H26O3/c1-5-25-22(24)18-8-6-17(7-9-18)14-16(2)19-10-11-21-20(15-19)23(3,4)12-13-26-21/h6-11,14-15H,5,12-13H2,1-4H3/b16-14+.
What are the key properties of ethyl 4-[(E)-2-(4,4-dimethyl-2,3-dihydrochromen-6-yl)prop-1-enyl]benzoate?
ethyl 4-[(E)-2-(4,4-dimethyl-2,3-dihydrochromen-6-yl)prop-1-enyl]benzoate has a molecular weight of 350.46 g/mol, XLogP of 5.48, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(E)-2-(4,4-dimethyl-2,3-dihydrochromen-6-yl)prop-1-enyl]benzoate is sourced from PubChem (CID 6443644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).