azane;4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-dioxan-2-yl]benzoic acid

C25H33NO4 — CID 67668979

IUPACazane;4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-dioxan-2-yl]benzoic acid
SMILESCC1(C)CCC(C)(C)c2cc(C3(c4ccc(C(=O)O)cc4)OCCCO3)ccc21.N
InChIInChI=1S/C25H30O4.H3N/c1-23(2)12-13-24(3,4)21-16-19(10-11-20(21)23)25(28-14-5-15-29-25)18-8-6-17(7-9-18)22(26)27;/h6-11,16H,5,12-15H2,1-4H3,(H,26,27);1H3
InChIKeyIQPLFMSASSBNJO-UHFFFAOYSA-N
MW411.54 g/mol
LogP5.53
Rot. Bonds3

About azane;4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-dioxan-2-yl]benzoic acid

azane;4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-dioxan-2-yl]benzoic acid (PubChem CID 67668979) has the molecular formula C25H33NO4 and a molecular weight of 411.54 g/mol. Its IUPAC name is azane;4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-dioxan-2-yl]benzoic acid.

Molecular Properties

Compound Nameazane;4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-dioxan-2-yl]benzoic acid
PubChem CID67668979
Molecular FormulaC25H33NO4
Molecular Weight411.54 g/mol
Exact Mass411.24
IUPAC Nameazane;4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-dioxan-2-yl]benzoic acid
SMILESCC1(C)CCC(C)(C)c2cc(C3(c4ccc(C(=O)O)cc4)OCCCO3)ccc21.N
InChIInChI=1S/C25H30O4.H3N/c1-23(2)12-13-24(3,4)21-16-19(10-11-20(21)23)25(28-14-5-15-29-25)18-8-6-17(7-9-18)22(26)27;/h6-11,16H,5,12-15H2,1-4H3,(H,26,27);1H3
InChIKeyIQPLFMSASSBNJO-UHFFFAOYSA-N
XLogP5.53
TPSA90.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.54
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of azane;4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-dioxan-2-yl]benzoic acid?
The IUPAC name of azane;4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-dioxan-2-yl]benzoic acid (CID 67668979) is azane;4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-dioxan-2-yl]benzoic acid.
What is the SMILES notation for azane;4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-dioxan-2-yl]benzoic acid?
The canonical SMILES for azane;4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-dioxan-2-yl]benzoic acid is CC1(C)CCC(C)(C)c2cc(C3(c4ccc(C(=O)O)cc4)OCCCO3)ccc21.N.
What is the InChIKey of azane;4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-dioxan-2-yl]benzoic acid?
The InChIKey is IQPLFMSASSBNJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30O4.H3N/c1-23(2)12-13-24(3,4)21-16-19(10-11-20(21)23)25(28-14-5-15-29-25)18-8-6-17(7-9-18)22(26)27;/h6-11,16H,5,12-15H2,1-4H3,(H,26,27);1H3.
What are the key properties of azane;4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-dioxan-2-yl]benzoic acid?
azane;4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-dioxan-2-yl]benzoic acid has a molecular weight of 411.54 g/mol, XLogP of 5.53, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azane;4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-dioxan-2-yl]benzoic acid is sourced from PubChem (CID 67668979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).