ethyl 2-[4-[2-(2,2,4,4-tetramethyl-3H-chromen-6-yl)ethynyl]phenyl]acetate

C25H28O3 — CID 23174303

IUPACethyl 2-[4-[2-(2,2,4,4-tetramethyl-3H-chromen-6-yl)ethynyl]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(C#Cc2ccc3c(c2)C(C)(C)CC(C)(C)O3)cc1
InChIInChI=1S/C25H28O3/c1-6-27-23(26)16-20-11-8-18(9-12-20)7-10-19-13-14-22-21(15-19)24(2,3)17-25(4,5)28-22/h8-9,11-15H,6,16-17H2,1-5H3
InChIKeyGJVRJGXULUJAJV-UHFFFAOYSA-N
MW376.50 g/mol
LogP5.03
Rot. Bonds3

About ethyl 2-[4-[2-(2,2,4,4-tetramethyl-3H-chromen-6-yl)ethynyl]phenyl]acetate

ethyl 2-[4-[2-(2,2,4,4-tetramethyl-3H-chromen-6-yl)ethynyl]phenyl]acetate (PubChem CID 23174303) has the molecular formula C25H28O3 and a molecular weight of 376.50 g/mol. Its IUPAC name is ethyl 2-[4-[2-(2,2,4,4-tetramethyl-3H-chromen-6-yl)ethynyl]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[2-(2,2,4,4-tetramethyl-3H-chromen-6-yl)ethynyl]phenyl]acetate
PubChem CID23174303
Molecular FormulaC25H28O3
Molecular Weight376.50 g/mol
Exact Mass376.20
IUPAC Nameethyl 2-[4-[2-(2,2,4,4-tetramethyl-3H-chromen-6-yl)ethynyl]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(C#Cc2ccc3c(c2)C(C)(C)CC(C)(C)O3)cc1
InChIInChI=1S/C25H28O3/c1-6-27-23(26)16-20-11-8-18(9-12-20)7-10-19-13-14-22-21(15-19)24(2,3)17-25(4,5)28-22/h8-9,11-15H,6,16-17H2,1-5H3
InChIKeyGJVRJGXULUJAJV-UHFFFAOYSA-N
XLogP5.03
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.50
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-[5-[2-(2,2,4,4-tetramethyl-3H-chromen-6-yl)ethynyl]furan-2-yl]pentanoate
CID 22903963
ethyl 4-[2-(7-ethylsulfanyl-2,2,4,4-tetramethyl-3H-chromen-6-yl)ethynyl]benzoate
CID 57175453
ethyl 2-[5-[2-(7-hexylsulfanyl-2,2,4,4-tetramethyl-3H-chromen-6-yl)ethynyl]furan-2-yl]acetate
CID 57230445
2-[4-[2-(8-ethynyl-2,2,4,4-tetramethyl-3H-chromen-6-yl)ethynyl]phenyl]acetic acid
CID 10237257
ethyl 2-[4-(3-sulfanylprop-1-ynyl)phenyl]acetate
CID 169487384
ethyl 4-[2-(2,2,4,4-tetramethyl-3H-chromen-6-yl)-2-trimethylsilylethenyl]benzoate
CID 54132228
ethyl 2-[5-[2-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-6-yl]ethynyl]thiophen-2-yl]acetate
CID 57074270
ethyl 6-[2-(2,2,4,4,7-pentamethyl-3H-chromen-6-yl)ethynyl]pyridine-3-carboxylate
CID 15661156
ethyl 2-[4-(4-chlorobut-1-ynyl)phenyl]acetate
CID 170468537
methyl 2,2,4,4-tetramethyl-3H-chromene-6-carboxylate
CID 22944033
ethyl 3-[3-[2-(2,2,4,4-tetramethyl-8-propan-2-yl-3H-chromen-6-yl)ethynyl]phenyl]prop-2-enoate
CID 69071707
ethyl 5-[5-[2-(7-hexylsulfanyl-2,2,4,4-tetramethyl-3H-chromen-6-yl)ethynyl]pyrimidin-2-yl]pentanoate
CID 57071893

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[2-(2,2,4,4-tetramethyl-3H-chromen-6-yl)ethynyl]phenyl]acetate?
The IUPAC name of ethyl 2-[4-[2-(2,2,4,4-tetramethyl-3H-chromen-6-yl)ethynyl]phenyl]acetate (CID 23174303) is ethyl 2-[4-[2-(2,2,4,4-tetramethyl-3H-chromen-6-yl)ethynyl]phenyl]acetate.
What is the SMILES notation for ethyl 2-[4-[2-(2,2,4,4-tetramethyl-3H-chromen-6-yl)ethynyl]phenyl]acetate?
The canonical SMILES for ethyl 2-[4-[2-(2,2,4,4-tetramethyl-3H-chromen-6-yl)ethynyl]phenyl]acetate is CCOC(=O)Cc1ccc(C#Cc2ccc3c(c2)C(C)(C)CC(C)(C)O3)cc1.
What is the InChIKey of ethyl 2-[4-[2-(2,2,4,4-tetramethyl-3H-chromen-6-yl)ethynyl]phenyl]acetate?
The InChIKey is GJVRJGXULUJAJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28O3/c1-6-27-23(26)16-20-11-8-18(9-12-20)7-10-19-13-14-22-21(15-19)24(2,3)17-25(4,5)28-22/h8-9,11-15H,6,16-17H2,1-5H3.
What are the key properties of ethyl 2-[4-[2-(2,2,4,4-tetramethyl-3H-chromen-6-yl)ethynyl]phenyl]acetate?
ethyl 2-[4-[2-(2,2,4,4-tetramethyl-3H-chromen-6-yl)ethynyl]phenyl]acetate has a molecular weight of 376.50 g/mol, XLogP of 5.03, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[2-(2,2,4,4-tetramethyl-3H-chromen-6-yl)ethynyl]phenyl]acetate is sourced from PubChem (CID 23174303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).