4-[4-pyridin-2-yl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)butoxy]benzoic acid

C30H35NO3 — CID 10161524

IUPAC4-[4-pyridin-2-yl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)butoxy]benzoic acid
SMILESCC1(C)CCC(C)(C)c2cc(C(CCc3ccccn3)COc3ccc(C(=O)O)cc3)ccc21
InChIInChI=1S/C30H35NO3/c1-29(2)16-17-30(3,4)27-19-22(11-15-26(27)29)23(8-12-24-7-5-6-18-31-24)20-34-25-13-9-21(10-14-25)28(32)33/h5-7,9-11,13-15,18-19,23H,8,12,16-17,20H2,1-4H3,(H,32,33)
InChIKeyJMMAEFJTHQJAPR-UHFFFAOYSA-N
MW457.61 g/mol
LogP6.92
Rot. Bonds8

About 4-[4-pyridin-2-yl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)butoxy]benzoic acid

4-[4-pyridin-2-yl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)butoxy]benzoic acid (PubChem CID 10161524) has the molecular formula C30H35NO3 and a molecular weight of 457.61 g/mol. Its IUPAC name is 4-[4-pyridin-2-yl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)butoxy]benzoic acid.

Molecular Properties

Compound Name4-[4-pyridin-2-yl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)butoxy]benzoic acid
PubChem CID10161524
Molecular FormulaC30H35NO3
Molecular Weight457.61 g/mol
Exact Mass457.26
IUPAC Name4-[4-pyridin-2-yl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)butoxy]benzoic acid
SMILESCC1(C)CCC(C)(C)c2cc(C(CCc3ccccn3)COc3ccc(C(=O)O)cc3)ccc21
InChIInChI=1S/C30H35NO3/c1-29(2)16-17-30(3,4)27-19-22(11-15-26(27)29)23(8-12-24-7-5-6-18-31-24)20-34-25-13-9-21(10-14-25)28(32)33/h5-7,9-11,13-15,18-19,23H,8,12,16-17,20H2,1-4H3,(H,32,33)
InChIKeyJMMAEFJTHQJAPR-UHFFFAOYSA-N
XLogP6.92
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.61
LogP ≤ 56.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[4-pyridin-2-yl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)butoxy]benzoic acid?
The IUPAC name of 4-[4-pyridin-2-yl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)butoxy]benzoic acid (CID 10161524) is 4-[4-pyridin-2-yl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)butoxy]benzoic acid.
What is the SMILES notation for 4-[4-pyridin-2-yl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)butoxy]benzoic acid?
The canonical SMILES for 4-[4-pyridin-2-yl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)butoxy]benzoic acid is CC1(C)CCC(C)(C)c2cc(C(CCc3ccccn3)COc3ccc(C(=O)O)cc3)ccc21.
What is the InChIKey of 4-[4-pyridin-2-yl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)butoxy]benzoic acid?
The InChIKey is JMMAEFJTHQJAPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35NO3/c1-29(2)16-17-30(3,4)27-19-22(11-15-26(27)29)23(8-12-24-7-5-6-18-31-24)20-34-25-13-9-21(10-14-25)28(32)33/h5-7,9-11,13-15,18-19,23H,8,12,16-17,20H2,1-4H3,(H,32,33).
What are the key properties of 4-[4-pyridin-2-yl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)butoxy]benzoic acid?
4-[4-pyridin-2-yl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)butoxy]benzoic acid has a molecular weight of 457.61 g/mol, XLogP of 6.92, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-pyridin-2-yl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)butoxy]benzoic acid is sourced from PubChem (CID 10161524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).