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

C23H26O4 — CID 21474542

IUPAC4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxycarbonyl]benzoic acid
SMILESCC1(C)CCC(C)(C)c2cc(COC(=O)c3ccc(C(=O)O)cc3)ccc21
InChIInChI=1S/C23H26O4/c1-22(2)11-12-23(3,4)19-13-15(5-10-18(19)22)14-27-21(26)17-8-6-16(7-9-17)20(24)25/h5-10,13H,11-12,14H2,1-4H3,(H,24,25)
InChIKeyUPGYBJNOGJHLQW-UHFFFAOYSA-N
MW366.46 g/mol
LogP5.09
Rot. Bonds4

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

4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxycarbonyl]benzoic acid (PubChem CID 21474542) has the molecular formula C23H26O4 and a molecular weight of 366.46 g/mol. Its IUPAC name is 4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxycarbonyl]benzoic acid.

Molecular Properties

Compound Name4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxycarbonyl]benzoic acid
PubChem CID21474542
Molecular FormulaC23H26O4
Molecular Weight366.46 g/mol
Exact Mass366.18
IUPAC Name4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxycarbonyl]benzoic acid
SMILESCC1(C)CCC(C)(C)c2cc(COC(=O)c3ccc(C(=O)O)cc3)ccc21
InChIInChI=1S/C23H26O4/c1-22(2)11-12-23(3,4)19-13-15(5-10-18(19)22)14-27-21(26)17-8-6-16(7-9-17)20(24)25/h5-10,13H,11-12,14H2,1-4H3,(H,24,25)
InChIKeyUPGYBJNOGJHLQW-UHFFFAOYSA-N
XLogP5.09
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.46
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxycarbonyl]benzoic acid?
The IUPAC name of 4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxycarbonyl]benzoic acid (CID 21474542) is 4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxycarbonyl]benzoic acid.
What is the SMILES notation for 4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxycarbonyl]benzoic acid?
The canonical SMILES for 4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxycarbonyl]benzoic acid is CC1(C)CCC(C)(C)c2cc(COC(=O)c3ccc(C(=O)O)cc3)ccc21.
What is the InChIKey of 4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxycarbonyl]benzoic acid?
The InChIKey is UPGYBJNOGJHLQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26O4/c1-22(2)11-12-23(3,4)19-13-15(5-10-18(19)22)14-27-21(26)17-8-6-16(7-9-17)20(24)25/h5-10,13H,11-12,14H2,1-4H3,(H,24,25).
What are the key properties of 4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxycarbonyl]benzoic acid?
4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxycarbonyl]benzoic acid has a molecular weight of 366.46 g/mol, XLogP of 5.09, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxycarbonyl]benzoic acid is sourced from PubChem (CID 21474542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).