ethyl 3-[6-[2-(4,4,7-trimethyl-2,3-dihydrochromen-6-yl)ethynyl]-3-pyridinyl]propanoate

C24H27NO3 — CID 19975606

IUPACethyl 3-[6-[2-(4,4,7-trimethyl-2,3-dihydrochromen-6-yl)ethynyl]-3-pyridinyl]propanoate
SMILESCCOC(=O)CCc1ccc(C#Cc2cc3c(cc2C)OCCC3(C)C)nc1
InChIInChI=1S/C24H27NO3/c1-5-27-23(26)11-7-18-6-9-20(25-16-18)10-8-19-15-21-22(14-17(19)2)28-13-12-24(21,3)4/h6,9,14-16H,5,7,11-13H2,1-4H3
InChIKeyOYBDTKUXCLIZSE-UHFFFAOYSA-N
MW377.48 g/mol
LogP4.35
Rot. Bonds4

About ethyl 3-[6-[2-(4,4,7-trimethyl-2,3-dihydrochromen-6-yl)ethynyl]-3-pyridinyl]propanoate

ethyl 3-[6-[2-(4,4,7-trimethyl-2,3-dihydrochromen-6-yl)ethynyl]-3-pyridinyl]propanoate (PubChem CID 19975606) has the molecular formula C24H27NO3 and a molecular weight of 377.48 g/mol. Its IUPAC name is ethyl 3-[6-[2-(4,4,7-trimethyl-2,3-dihydrochromen-6-yl)ethynyl]-3-pyridinyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[6-[2-(4,4,7-trimethyl-2,3-dihydrochromen-6-yl)ethynyl]-3-pyridinyl]propanoate
PubChem CID19975606
Molecular FormulaC24H27NO3
Molecular Weight377.48 g/mol
Exact Mass377.20
IUPAC Nameethyl 3-[6-[2-(4,4,7-trimethyl-2,3-dihydrochromen-6-yl)ethynyl]-3-pyridinyl]propanoate
SMILESCCOC(=O)CCc1ccc(C#Cc2cc3c(cc2C)OCCC3(C)C)nc1
InChIInChI=1S/C24H27NO3/c1-5-27-23(26)11-7-18-6-9-20(25-16-18)10-8-19-15-21-22(14-17(19)2)28-13-12-24(21,3)4/h6,9,14-16H,5,7,11-13H2,1-4H3
InChIKeyOYBDTKUXCLIZSE-UHFFFAOYSA-N
XLogP4.35
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.48
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-[5-[2-(4,4,7-trimethyl-2,3-dihydrochromen-6-yl)ethynyl]pyrazin-2-yl]pentanoate
CID 19975539
ethyl 5-[4-[2-(4,4,7-trimethyl-2,3-dihydrochromen-6-yl)ethynyl]pyrimidin-2-yl]pentanoate
CID 18961779
ethyl 3-[6-[2-(4,4-diethyl-7-hexyl-2,3-dihydrochromen-6-yl)ethynyl]-3-pyridinyl]propanoate
CID 18322041
ethyl 3-[6-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynyl]-3-pyridinyl]propanoate
CID 19372829
ethyl 5-[6-[2-(7-ethyl-4,4-dimethyl-2,3-dihydrochromen-6-yl)ethynyl]pyridazin-3-yl]pentanoate
CID 19975561
ethyl 2-[5-[2-(4,4,7-trimethyl-2,3-dihydrochromen-6-yl)ethynyl]furan-2-yl]acetate
CID 18947738
ethyl 6-[2-(2,2,4,4,7-pentamethyl-3H-chromen-6-yl)ethynyl]pyridine-3-carboxylate
CID 15661156
ethyl 5-[5-[2-(7-ethylsulfanyl-4,4-dimethyl-2,3-dihydrochromen-6-yl)ethynyl]pyrimidin-2-yl]pentanoate
CID 57120021
ethyl 5-[5-[2-(7-hexylsulfanyl-4,4-dimethyl-2,3-dihydrochromen-6-yl)ethynyl]pyrazin-2-yl]pentanoate
CID 57204811
ethyl 5-[6-[2-(7-hexyl-4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]-3-pyridinyl]pentanoate
CID 67903806
ethyl 2-[6-[2-(7-hexylsulfanyl-4,4-dimethyl-2,3-dihydrochromen-6-yl)ethynyl]pyridazin-3-yl]acetate
CID 57264326
6-[2-(3,3,4,4,7-pentamethyl-2H-chromen-6-yl)ethynyl]pyridine-3-carboxylic acid
CID 18989939

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[6-[2-(4,4,7-trimethyl-2,3-dihydrochromen-6-yl)ethynyl]-3-pyridinyl]propanoate?
The IUPAC name of ethyl 3-[6-[2-(4,4,7-trimethyl-2,3-dihydrochromen-6-yl)ethynyl]-3-pyridinyl]propanoate (CID 19975606) is ethyl 3-[6-[2-(4,4,7-trimethyl-2,3-dihydrochromen-6-yl)ethynyl]-3-pyridinyl]propanoate.
What is the SMILES notation for ethyl 3-[6-[2-(4,4,7-trimethyl-2,3-dihydrochromen-6-yl)ethynyl]-3-pyridinyl]propanoate?
The canonical SMILES for ethyl 3-[6-[2-(4,4,7-trimethyl-2,3-dihydrochromen-6-yl)ethynyl]-3-pyridinyl]propanoate is CCOC(=O)CCc1ccc(C#Cc2cc3c(cc2C)OCCC3(C)C)nc1.
What is the InChIKey of ethyl 3-[6-[2-(4,4,7-trimethyl-2,3-dihydrochromen-6-yl)ethynyl]-3-pyridinyl]propanoate?
The InChIKey is OYBDTKUXCLIZSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO3/c1-5-27-23(26)11-7-18-6-9-20(25-16-18)10-8-19-15-21-22(14-17(19)2)28-13-12-24(21,3)4/h6,9,14-16H,5,7,11-13H2,1-4H3.
What are the key properties of ethyl 3-[6-[2-(4,4,7-trimethyl-2,3-dihydrochromen-6-yl)ethynyl]-3-pyridinyl]propanoate?
ethyl 3-[6-[2-(4,4,7-trimethyl-2,3-dihydrochromen-6-yl)ethynyl]-3-pyridinyl]propanoate has a molecular weight of 377.48 g/mol, XLogP of 4.35, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[6-[2-(4,4,7-trimethyl-2,3-dihydrochromen-6-yl)ethynyl]-3-pyridinyl]propanoate is sourced from PubChem (CID 19975606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).