ethyl 6-[2-(2,2,4,4,7-pentamethyl-3H-chromen-6-yl)ethynyl]pyridine-3-carboxylate

C24H27NO3 — CID 15661156

IUPACethyl 6-[2-(2,2,4,4,7-pentamethyl-3H-chromen-6-yl)ethynyl]pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(C#Cc2cc3c(cc2C)OC(C)(C)CC3(C)C)nc1
InChIInChI=1S/C24H27NO3/c1-7-27-22(26)18-9-11-19(25-14-18)10-8-17-13-20-21(12-16(17)2)28-24(5,6)15-23(20,3)4/h9,11-14H,7,15H2,1-6H3
InChIKeyAVSQNEIOASQOFF-UHFFFAOYSA-N
MW377.48 g/mol
LogP4.81
Rot. Bonds2

About ethyl 6-[2-(2,2,4,4,7-pentamethyl-3H-chromen-6-yl)ethynyl]pyridine-3-carboxylate

ethyl 6-[2-(2,2,4,4,7-pentamethyl-3H-chromen-6-yl)ethynyl]pyridine-3-carboxylate (PubChem CID 15661156) has the molecular formula C24H27NO3 and a molecular weight of 377.48 g/mol. Its IUPAC name is ethyl 6-[2-(2,2,4,4,7-pentamethyl-3H-chromen-6-yl)ethynyl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[2-(2,2,4,4,7-pentamethyl-3H-chromen-6-yl)ethynyl]pyridine-3-carboxylate
PubChem CID15661156
Molecular FormulaC24H27NO3
Molecular Weight377.48 g/mol
Exact Mass377.20
IUPAC Nameethyl 6-[2-(2,2,4,4,7-pentamethyl-3H-chromen-6-yl)ethynyl]pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(C#Cc2cc3c(cc2C)OC(C)(C)CC3(C)C)nc1
InChIInChI=1S/C24H27NO3/c1-7-27-22(26)18-9-11-19(25-14-18)10-8-17-13-20-21(12-16(17)2)28-24(5,6)15-23(20,3)4/h9,11-14H,7,15H2,1-6H3
InChIKeyAVSQNEIOASQOFF-UHFFFAOYSA-N
XLogP4.81
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.48
LogP ≤ 54.81
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 4-[2-(7-ethylsulfanyl-2,2,4,4-tetramethyl-3H-chromen-6-yl)ethynyl]benzoate
CID 57175453
[6-[2-(2,2,4,4,7-pentamethyl-3H-chromen-6-yl)ethynyl]pyridazin-3-yl] butanoate
CID 23174294
ethyl 6-[2-(2,2,4,4-tetramethyl-7-propyl-3H-thiochromen-6-yl)ethynyl]pyridine-3-carboxylate
CID 22903863
ethyl 3-[6-[2-(4,4,7-trimethyl-2,3-dihydrochromen-6-yl)ethynyl]-3-pyridinyl]propanoate
CID 19975606
6-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyridine-3-carboxylic acid;ethyl 6-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyridine-3-carboxylate
CID 158849611
6-[2-(3,3,4,4,7-pentamethyl-2H-chromen-6-yl)ethynyl]pyridine-3-carboxylic acid
CID 18989939
benzoic acid;ethyl 6-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyridine-3-carboxylate
CID 66870691
ethyl 4-[2-(2,2,4,4-tetramethyl-3H-chromen-6-yl)-2-trimethylsilylethenyl]benzoate
CID 54132228
ethyl 6-[2-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-1-yl)selanyl]ethynyl]pyridine-3-carboxylate
CID 10217042
ethyl 5-[5-[2-(4,4,7-trimethyl-2,3-dihydrochromen-6-yl)ethynyl]pyrazin-2-yl]pentanoate
CID 19975539
ethyl 6-[2-[2-(2-adamantyloxy)phenyl]ethynyl]pyridine-3-carboxylate
CID 67762810
ethyl 5-[4-[2-(4,4,7-trimethyl-2,3-dihydrochromen-6-yl)ethynyl]pyrimidin-2-yl]pentanoate
CID 18961779

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[2-(2,2,4,4,7-pentamethyl-3H-chromen-6-yl)ethynyl]pyridine-3-carboxylate?
The IUPAC name of ethyl 6-[2-(2,2,4,4,7-pentamethyl-3H-chromen-6-yl)ethynyl]pyridine-3-carboxylate (CID 15661156) is ethyl 6-[2-(2,2,4,4,7-pentamethyl-3H-chromen-6-yl)ethynyl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-[2-(2,2,4,4,7-pentamethyl-3H-chromen-6-yl)ethynyl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-[2-(2,2,4,4,7-pentamethyl-3H-chromen-6-yl)ethynyl]pyridine-3-carboxylate is CCOC(=O)c1ccc(C#Cc2cc3c(cc2C)OC(C)(C)CC3(C)C)nc1.
What is the InChIKey of ethyl 6-[2-(2,2,4,4,7-pentamethyl-3H-chromen-6-yl)ethynyl]pyridine-3-carboxylate?
The InChIKey is AVSQNEIOASQOFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO3/c1-7-27-22(26)18-9-11-19(25-14-18)10-8-17-13-20-21(12-16(17)2)28-24(5,6)15-23(20,3)4/h9,11-14H,7,15H2,1-6H3.
What are the key properties of ethyl 6-[2-(2,2,4,4,7-pentamethyl-3H-chromen-6-yl)ethynyl]pyridine-3-carboxylate?
ethyl 6-[2-(2,2,4,4,7-pentamethyl-3H-chromen-6-yl)ethynyl]pyridine-3-carboxylate has a molecular weight of 377.48 g/mol, XLogP of 4.81, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[2-(2,2,4,4,7-pentamethyl-3H-chromen-6-yl)ethynyl]pyridine-3-carboxylate is sourced from PubChem (CID 15661156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).