4-[5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1H-pyrrol-2-yl]benzoic acid

C25H27NO2 — CID 14726558

IUPAC4-[5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1H-pyrrol-2-yl]benzoic acid
SMILESCC1(C)CCC(C)(C)c2cc(-c3ccc(-c4ccc(C(=O)O)cc4)[nH]3)ccc21
InChIInChI=1S/C25H27NO2/c1-24(2)13-14-25(3,4)20-15-18(9-10-19(20)24)22-12-11-21(26-22)16-5-7-17(8-6-16)23(27)28/h5-12,15,26H,13-14H2,1-4H3,(H,27,28)
InChIKeyHQIJOUHEHNIFNR-UHFFFAOYSA-N
MW373.50 g/mol
LogP6.40
Rot. Bonds3

About 4-[5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1H-pyrrol-2-yl]benzoic acid

4-[5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1H-pyrrol-2-yl]benzoic acid (PubChem CID 14726558) has the molecular formula C25H27NO2 and a molecular weight of 373.50 g/mol. Its IUPAC name is 4-[5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1H-pyrrol-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1H-pyrrol-2-yl]benzoic acid
PubChem CID14726558
Molecular FormulaC25H27NO2
Molecular Weight373.50 g/mol
Exact Mass373.20
IUPAC Name4-[5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1H-pyrrol-2-yl]benzoic acid
SMILESCC1(C)CCC(C)(C)c2cc(-c3ccc(-c4ccc(C(=O)O)cc4)[nH]3)ccc21
InChIInChI=1S/C25H27NO2/c1-24(2)13-14-25(3,4)20-15-18(9-10-19(20)24)22-12-11-21(26-22)16-5-7-17(8-6-16)23(27)28/h5-12,15,26H,13-14H2,1-4H3,(H,27,28)
InChIKeyHQIJOUHEHNIFNR-UHFFFAOYSA-N
XLogP6.40
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.50
LogP ≤ 56.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1H-pyrrol-2-yl]benzoic acid?
The IUPAC name of 4-[5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1H-pyrrol-2-yl]benzoic acid (CID 14726558) is 4-[5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1H-pyrrol-2-yl]benzoic acid.
What is the SMILES notation for 4-[5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1H-pyrrol-2-yl]benzoic acid?
The canonical SMILES for 4-[5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1H-pyrrol-2-yl]benzoic acid is CC1(C)CCC(C)(C)c2cc(-c3ccc(-c4ccc(C(=O)O)cc4)[nH]3)ccc21.
What is the InChIKey of 4-[5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1H-pyrrol-2-yl]benzoic acid?
The InChIKey is HQIJOUHEHNIFNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO2/c1-24(2)13-14-25(3,4)20-15-18(9-10-19(20)24)22-12-11-21(26-22)16-5-7-17(8-6-16)23(27)28/h5-12,15,26H,13-14H2,1-4H3,(H,27,28).
What are the key properties of 4-[5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1H-pyrrol-2-yl]benzoic acid?
4-[5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1H-pyrrol-2-yl]benzoic acid has a molecular weight of 373.50 g/mol, XLogP of 6.40, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1H-pyrrol-2-yl]benzoic acid is sourced from PubChem (CID 14726558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).