4-[3-pyridin-2-yl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)propoxy]benzoic acid

C29H33NO3 — CID 18177884

IUPAC4-[3-pyridin-2-yl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)propoxy]benzoic acid
SMILESCC1(C)CCC(C)(C)c2cc(C(COc3ccc(C(=O)O)cc3)Cc3ccccn3)ccc21
InChIInChI=1S/C29H33NO3/c1-28(2)14-15-29(3,4)26-18-21(10-13-25(26)28)22(17-23-7-5-6-16-30-23)19-33-24-11-8-20(9-12-24)27(31)32/h5-13,16,18,22H,14-15,17,19H2,1-4H3,(H,31,32)
InChIKeyAKRPKJWTFWQCRT-UHFFFAOYSA-N
MW443.59 g/mol
LogP6.53
Rot. Bonds7

About 4-[3-pyridin-2-yl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)propoxy]benzoic acid

4-[3-pyridin-2-yl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)propoxy]benzoic acid (PubChem CID 18177884) has the molecular formula C29H33NO3 and a molecular weight of 443.59 g/mol. Its IUPAC name is 4-[3-pyridin-2-yl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)propoxy]benzoic acid.

Molecular Properties

Compound Name4-[3-pyridin-2-yl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)propoxy]benzoic acid
PubChem CID18177884
Molecular FormulaC29H33NO3
Molecular Weight443.59 g/mol
Exact Mass443.25
IUPAC Name4-[3-pyridin-2-yl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)propoxy]benzoic acid
SMILESCC1(C)CCC(C)(C)c2cc(C(COc3ccc(C(=O)O)cc3)Cc3ccccn3)ccc21
InChIInChI=1S/C29H33NO3/c1-28(2)14-15-29(3,4)26-18-21(10-13-25(26)28)22(17-23-7-5-6-16-30-23)19-33-24-11-8-20(9-12-24)27(31)32/h5-13,16,18,22H,14-15,17,19H2,1-4H3,(H,31,32)
InChIKeyAKRPKJWTFWQCRT-UHFFFAOYSA-N
XLogP6.53
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.59
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[3-pyridin-2-yl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)propoxy]benzoic acid?
The IUPAC name of 4-[3-pyridin-2-yl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)propoxy]benzoic acid (CID 18177884) is 4-[3-pyridin-2-yl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)propoxy]benzoic acid.
What is the SMILES notation for 4-[3-pyridin-2-yl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)propoxy]benzoic acid?
The canonical SMILES for 4-[3-pyridin-2-yl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)propoxy]benzoic acid is CC1(C)CCC(C)(C)c2cc(C(COc3ccc(C(=O)O)cc3)Cc3ccccn3)ccc21.
What is the InChIKey of 4-[3-pyridin-2-yl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)propoxy]benzoic acid?
The InChIKey is AKRPKJWTFWQCRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33NO3/c1-28(2)14-15-29(3,4)26-18-21(10-13-25(26)28)22(17-23-7-5-6-16-30-23)19-33-24-11-8-20(9-12-24)27(31)32/h5-13,16,18,22H,14-15,17,19H2,1-4H3,(H,31,32).
What are the key properties of 4-[3-pyridin-2-yl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)propoxy]benzoic acid?
4-[3-pyridin-2-yl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)propoxy]benzoic acid has a molecular weight of 443.59 g/mol, XLogP of 6.53, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-pyridin-2-yl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)propoxy]benzoic acid is sourced from PubChem (CID 18177884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).