2-[4-[1-(3,5-ditert-butyl-4-hydroxybenzoyl)-3,6-dihydro-2H-pyridin-4-yl]phenoxy]-2-methylpropanoic acid

C30H39NO5 — CID 22399126

IUPAC2-[4-[1-(3,5-ditert-butyl-4-hydroxybenzoyl)-3,6-dihydro-2H-pyridin-4-yl]phenoxy]-2-methylpropanoic acid
SMILESCC(C)(Oc1ccc(C2=CCN(C(=O)c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)CC2)cc1)C(=O)O
InChIInChI=1S/C30H39NO5/c1-28(2,3)23-17-21(18-24(25(23)32)29(4,5)6)26(33)31-15-13-20(14-16-31)19-9-11-22(12-10-19)36-30(7,8)27(34)35/h9-13,17-18,32H,14-16H2,1-8H3,(H,34,35)
InChIKeyNFBHBIIVYIGXRO-UHFFFAOYSA-N
MW493.64 g/mol
LogP6.16
Rot. Bonds5

About 2-[4-[1-(3,5-ditert-butyl-4-hydroxybenzoyl)-3,6-dihydro-2H-pyridin-4-yl]phenoxy]-2-methylpropanoic acid

2-[4-[1-(3,5-ditert-butyl-4-hydroxybenzoyl)-3,6-dihydro-2H-pyridin-4-yl]phenoxy]-2-methylpropanoic acid (PubChem CID 22399126) has the molecular formula C30H39NO5 and a molecular weight of 493.64 g/mol. Its IUPAC name is 2-[4-[1-(3,5-ditert-butyl-4-hydroxybenzoyl)-3,6-dihydro-2H-pyridin-4-yl]phenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[1-(3,5-ditert-butyl-4-hydroxybenzoyl)-3,6-dihydro-2H-pyridin-4-yl]phenoxy]-2-methylpropanoic acid
PubChem CID22399126
Molecular FormulaC30H39NO5
Molecular Weight493.64 g/mol
Exact Mass493.28
IUPAC Name2-[4-[1-(3,5-ditert-butyl-4-hydroxybenzoyl)-3,6-dihydro-2H-pyridin-4-yl]phenoxy]-2-methylpropanoic acid
SMILESCC(C)(Oc1ccc(C2=CCN(C(=O)c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)CC2)cc1)C(=O)O
InChIInChI=1S/C30H39NO5/c1-28(2,3)23-17-21(18-24(25(23)32)29(4,5)6)26(33)31-15-13-20(14-16-31)19-9-11-22(12-10-19)36-30(7,8)27(34)35/h9-13,17-18,32H,14-16H2,1-8H3,(H,34,35)
InChIKeyNFBHBIIVYIGXRO-UHFFFAOYSA-N
XLogP6.16
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.64
LogP ≤ 56.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(3,5-ditert-butyl-4-hydroxybenzoyl)-3,6-dihydro-2H-pyridin-4-yl]phenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[1-(3,5-ditert-butyl-4-hydroxybenzoyl)-3,6-dihydro-2H-pyridin-4-yl]phenoxy]-2-methylpropanoic acid (CID 22399126) is 2-[4-[1-(3,5-ditert-butyl-4-hydroxybenzoyl)-3,6-dihydro-2H-pyridin-4-yl]phenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[1-(3,5-ditert-butyl-4-hydroxybenzoyl)-3,6-dihydro-2H-pyridin-4-yl]phenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[1-(3,5-ditert-butyl-4-hydroxybenzoyl)-3,6-dihydro-2H-pyridin-4-yl]phenoxy]-2-methylpropanoic acid is CC(C)(Oc1ccc(C2=CCN(C(=O)c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)CC2)cc1)C(=O)O.
What is the InChIKey of 2-[4-[1-(3,5-ditert-butyl-4-hydroxybenzoyl)-3,6-dihydro-2H-pyridin-4-yl]phenoxy]-2-methylpropanoic acid?
The InChIKey is NFBHBIIVYIGXRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39NO5/c1-28(2,3)23-17-21(18-24(25(23)32)29(4,5)6)26(33)31-15-13-20(14-16-31)19-9-11-22(12-10-19)36-30(7,8)27(34)35/h9-13,17-18,32H,14-16H2,1-8H3,(H,34,35).
What are the key properties of 2-[4-[1-(3,5-ditert-butyl-4-hydroxybenzoyl)-3,6-dihydro-2H-pyridin-4-yl]phenoxy]-2-methylpropanoic acid?
2-[4-[1-(3,5-ditert-butyl-4-hydroxybenzoyl)-3,6-dihydro-2H-pyridin-4-yl]phenoxy]-2-methylpropanoic acid has a molecular weight of 493.64 g/mol, XLogP of 6.16, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-(3,5-ditert-butyl-4-hydroxybenzoyl)-3,6-dihydro-2H-pyridin-4-yl]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 22399126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).