4-iodo-3-[2-oxo-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethoxy]benzoic acid

C23H25IO4 — CID 70191411

IUPAC4-iodo-3-[2-oxo-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethoxy]benzoic acid
SMILESCC1(C)CCC(C)(C)c2cc(C(=O)COc3cc(C(=O)O)ccc3I)ccc21
InChIInChI=1S/C23H25IO4/c1-22(2)9-10-23(3,4)17-11-14(5-7-16(17)22)19(25)13-28-20-12-15(21(26)27)6-8-18(20)24/h5-8,11-12H,9-10,13H2,1-4H3,(H,26,27)
InChIKeyNOPMWHIBOHPFMP-UHFFFAOYSA-N
MW492.35 g/mol
LogP5.60
Rot. Bonds5

About 4-iodo-3-[2-oxo-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethoxy]benzoic acid

4-iodo-3-[2-oxo-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethoxy]benzoic acid (PubChem CID 70191411) has the molecular formula C23H25IO4 and a molecular weight of 492.35 g/mol. Its IUPAC name is 4-iodo-3-[2-oxo-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethoxy]benzoic acid.

Molecular Properties

Compound Name4-iodo-3-[2-oxo-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethoxy]benzoic acid
PubChem CID70191411
Molecular FormulaC23H25IO4
Molecular Weight492.35 g/mol
Exact Mass492.08
IUPAC Name4-iodo-3-[2-oxo-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethoxy]benzoic acid
SMILESCC1(C)CCC(C)(C)c2cc(C(=O)COc3cc(C(=O)O)ccc3I)ccc21
InChIInChI=1S/C23H25IO4/c1-22(2)9-10-23(3,4)17-11-14(5-7-16(17)22)19(25)13-28-20-12-15(21(26)27)6-8-18(20)24/h5-8,11-12H,9-10,13H2,1-4H3,(H,26,27)
InChIKeyNOPMWHIBOHPFMP-UHFFFAOYSA-N
XLogP5.60
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.35
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-iodo-3-[2-oxo-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethoxy]benzoic acid?
The IUPAC name of 4-iodo-3-[2-oxo-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethoxy]benzoic acid (CID 70191411) is 4-iodo-3-[2-oxo-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethoxy]benzoic acid.
What is the SMILES notation for 4-iodo-3-[2-oxo-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethoxy]benzoic acid?
The canonical SMILES for 4-iodo-3-[2-oxo-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethoxy]benzoic acid is CC1(C)CCC(C)(C)c2cc(C(=O)COc3cc(C(=O)O)ccc3I)ccc21.
What is the InChIKey of 4-iodo-3-[2-oxo-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethoxy]benzoic acid?
The InChIKey is NOPMWHIBOHPFMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25IO4/c1-22(2)9-10-23(3,4)17-11-14(5-7-16(17)22)19(25)13-28-20-12-15(21(26)27)6-8-18(20)24/h5-8,11-12H,9-10,13H2,1-4H3,(H,26,27).
What are the key properties of 4-iodo-3-[2-oxo-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethoxy]benzoic acid?
4-iodo-3-[2-oxo-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethoxy]benzoic acid has a molecular weight of 492.35 g/mol, XLogP of 5.60, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-3-[2-oxo-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethoxy]benzoic acid is sourced from PubChem (CID 70191411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).