tert-butyl 3-[3-[4-(1,3-dioxol-2-ylmethyl)phenoxy]-2-methylphenyl]pyridine-2-carboxylate

C27H27NO5 — CID 176655993

IUPACtert-butyl 3-[3-[4-(1,3-dioxol-2-ylmethyl)phenoxy]-2-methylphenyl]pyridine-2-carboxylate
SMILESCc1c(Oc2ccc(CC3OC=CO3)cc2)cccc1-c1cccnc1C(=O)OC(C)(C)C
InChIInChI=1S/C27H27NO5/c1-18-21(22-8-6-14-28-25(22)26(29)33-27(2,3)4)7-5-9-23(18)32-20-12-10-19(11-13-20)17-24-30-15-16-31-24/h5-16,24H,17H2,1-4H3
InChIKeyYAWBNCOZXZVACV-UHFFFAOYSA-N
MW445.52 g/mol
LogP6.19
Rot. Bonds6

About tert-butyl 3-[3-[4-(1,3-dioxol-2-ylmethyl)phenoxy]-2-methylphenyl]pyridine-2-carboxylate

tert-butyl 3-[3-[4-(1,3-dioxol-2-ylmethyl)phenoxy]-2-methylphenyl]pyridine-2-carboxylate (PubChem CID 176655993) has the molecular formula C27H27NO5 and a molecular weight of 445.52 g/mol. Its IUPAC name is tert-butyl 3-[3-[4-(1,3-dioxol-2-ylmethyl)phenoxy]-2-methylphenyl]pyridine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[3-[4-(1,3-dioxol-2-ylmethyl)phenoxy]-2-methylphenyl]pyridine-2-carboxylate
PubChem CID176655993
Molecular FormulaC27H27NO5
Molecular Weight445.52 g/mol
Exact Mass445.19
IUPAC Nametert-butyl 3-[3-[4-(1,3-dioxol-2-ylmethyl)phenoxy]-2-methylphenyl]pyridine-2-carboxylate
SMILESCc1c(Oc2ccc(CC3OC=CO3)cc2)cccc1-c1cccnc1C(=O)OC(C)(C)C
InChIInChI=1S/C27H27NO5/c1-18-21(22-8-6-14-28-25(22)26(29)33-27(2,3)4)7-5-9-23(18)32-20-12-10-19(11-13-20)17-24-30-15-16-31-24/h5-16,24H,17H2,1-4H3
InChIKeyYAWBNCOZXZVACV-UHFFFAOYSA-N
XLogP6.19
TPSA66.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.52
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-[4-(1,3-dioxol-2-ylmethyl)phenoxy]-2-methylphenyl]pyridine-2-carboxylate?
The IUPAC name of tert-butyl 3-[3-[4-(1,3-dioxol-2-ylmethyl)phenoxy]-2-methylphenyl]pyridine-2-carboxylate (CID 176655993) is tert-butyl 3-[3-[4-(1,3-dioxol-2-ylmethyl)phenoxy]-2-methylphenyl]pyridine-2-carboxylate.
What is the SMILES notation for tert-butyl 3-[3-[4-(1,3-dioxol-2-ylmethyl)phenoxy]-2-methylphenyl]pyridine-2-carboxylate?
The canonical SMILES for tert-butyl 3-[3-[4-(1,3-dioxol-2-ylmethyl)phenoxy]-2-methylphenyl]pyridine-2-carboxylate is Cc1c(Oc2ccc(CC3OC=CO3)cc2)cccc1-c1cccnc1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-[3-[4-(1,3-dioxol-2-ylmethyl)phenoxy]-2-methylphenyl]pyridine-2-carboxylate?
The InChIKey is YAWBNCOZXZVACV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO5/c1-18-21(22-8-6-14-28-25(22)26(29)33-27(2,3)4)7-5-9-23(18)32-20-12-10-19(11-13-20)17-24-30-15-16-31-24/h5-16,24H,17H2,1-4H3.
What are the key properties of tert-butyl 3-[3-[4-(1,3-dioxol-2-ylmethyl)phenoxy]-2-methylphenyl]pyridine-2-carboxylate?
tert-butyl 3-[3-[4-(1,3-dioxol-2-ylmethyl)phenoxy]-2-methylphenyl]pyridine-2-carboxylate has a molecular weight of 445.52 g/mol, XLogP of 6.19, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-[4-(1,3-dioxol-2-ylmethyl)phenoxy]-2-methylphenyl]pyridine-2-carboxylate is sourced from PubChem (CID 176655993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).