ethyl 4-(1,4-dioxaspiro[4.5]decan-3-yl)-2-methyl-6-phenylpyridine-3-carboxylate

C23H27NO4 — CID 155557593

IUPACethyl 4-(1,4-dioxaspiro[4.5]decan-3-yl)-2-methyl-6-phenylpyridine-3-carboxylate
SMILESCCOC(=O)c1c(C2COC3(CCCCC3)O2)cc(-c2ccccc2)nc1C
InChIInChI=1S/C23H27NO4/c1-3-26-22(25)21-16(2)24-19(17-10-6-4-7-11-17)14-18(21)20-15-27-23(28-20)12-8-5-9-13-23/h4,6-7,10-11,14,20H,3,5,8-9,12-13,15H2,1-2H3
InChIKeyAXAQVIBGNLYJTI-UHFFFAOYSA-N
MW381.47 g/mol
LogP4.98
Rot. Bonds4

About ethyl 4-(1,4-dioxaspiro[4.5]decan-3-yl)-2-methyl-6-phenylpyridine-3-carboxylate

ethyl 4-(1,4-dioxaspiro[4.5]decan-3-yl)-2-methyl-6-phenylpyridine-3-carboxylate (PubChem CID 155557593) has the molecular formula C23H27NO4 and a molecular weight of 381.47 g/mol. Its IUPAC name is ethyl 4-(1,4-dioxaspiro[4.5]decan-3-yl)-2-methyl-6-phenylpyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(1,4-dioxaspiro[4.5]decan-3-yl)-2-methyl-6-phenylpyridine-3-carboxylate
PubChem CID155557593
Molecular FormulaC23H27NO4
Molecular Weight381.47 g/mol
Exact Mass381.19
IUPAC Nameethyl 4-(1,4-dioxaspiro[4.5]decan-3-yl)-2-methyl-6-phenylpyridine-3-carboxylate
SMILESCCOC(=O)c1c(C2COC3(CCCCC3)O2)cc(-c2ccccc2)nc1C
InChIInChI=1S/C23H27NO4/c1-3-26-22(25)21-16(2)24-19(17-10-6-4-7-11-17)14-18(21)20-15-27-23(28-20)12-8-5-9-13-23/h4,6-7,10-11,14,20H,3,5,8-9,12-13,15H2,1-2H3
InChIKeyAXAQVIBGNLYJTI-UHFFFAOYSA-N
XLogP4.98
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.47
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(1,4-dioxaspiro[4.5]decan-3-yl)-2-methyl-6-phenylpyridine-3-carboxylate?
The IUPAC name of ethyl 4-(1,4-dioxaspiro[4.5]decan-3-yl)-2-methyl-6-phenylpyridine-3-carboxylate (CID 155557593) is ethyl 4-(1,4-dioxaspiro[4.5]decan-3-yl)-2-methyl-6-phenylpyridine-3-carboxylate.
What is the SMILES notation for ethyl 4-(1,4-dioxaspiro[4.5]decan-3-yl)-2-methyl-6-phenylpyridine-3-carboxylate?
The canonical SMILES for ethyl 4-(1,4-dioxaspiro[4.5]decan-3-yl)-2-methyl-6-phenylpyridine-3-carboxylate is CCOC(=O)c1c(C2COC3(CCCCC3)O2)cc(-c2ccccc2)nc1C.
What is the InChIKey of ethyl 4-(1,4-dioxaspiro[4.5]decan-3-yl)-2-methyl-6-phenylpyridine-3-carboxylate?
The InChIKey is AXAQVIBGNLYJTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO4/c1-3-26-22(25)21-16(2)24-19(17-10-6-4-7-11-17)14-18(21)20-15-27-23(28-20)12-8-5-9-13-23/h4,6-7,10-11,14,20H,3,5,8-9,12-13,15H2,1-2H3.
What are the key properties of ethyl 4-(1,4-dioxaspiro[4.5]decan-3-yl)-2-methyl-6-phenylpyridine-3-carboxylate?
ethyl 4-(1,4-dioxaspiro[4.5]decan-3-yl)-2-methyl-6-phenylpyridine-3-carboxylate has a molecular weight of 381.47 g/mol, XLogP of 4.98, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(1,4-dioxaspiro[4.5]decan-3-yl)-2-methyl-6-phenylpyridine-3-carboxylate is sourced from PubChem (CID 155557593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).