4-(7,7,10,10-tetramethyl-4,5,8,9-tetrahydronaphtho[2,3-g][1]benzofuran-3-yl)benzoic acid

C27H28O3 — CID 10023931

IUPAC4-(7,7,10,10-tetramethyl-4,5,8,9-tetrahydronaphtho[2,3-g][1]benzofuran-3-yl)benzoic acid
SMILESCC1(C)CCC(C)(C)c2cc3c(cc21)CCc1c(-c2ccc(C(=O)O)cc2)coc1-3
InChIInChI=1S/C27H28O3/c1-26(2)11-12-27(3,4)23-14-20-18(13-22(23)26)9-10-19-21(15-30-24(19)20)16-5-7-17(8-6-16)25(28)29/h5-8,13-15H,9-12H2,1-4H3,(H,28,29)
InChIKeyVNKHPMXFCURIPL-UHFFFAOYSA-N
MW400.52 g/mol
LogP6.76
Rot. Bonds2

About 4-(7,7,10,10-tetramethyl-4,5,8,9-tetrahydronaphtho[2,3-g][1]benzofuran-3-yl)benzoic acid

4-(7,7,10,10-tetramethyl-4,5,8,9-tetrahydronaphtho[2,3-g][1]benzofuran-3-yl)benzoic acid (PubChem CID 10023931) has the molecular formula C27H28O3 and a molecular weight of 400.52 g/mol. Its IUPAC name is 4-(7,7,10,10-tetramethyl-4,5,8,9-tetrahydronaphtho[2,3-g][1]benzofuran-3-yl)benzoic acid.

Molecular Properties

Compound Name4-(7,7,10,10-tetramethyl-4,5,8,9-tetrahydronaphtho[2,3-g][1]benzofuran-3-yl)benzoic acid
PubChem CID10023931
Molecular FormulaC27H28O3
Molecular Weight400.52 g/mol
Exact Mass400.20
IUPAC Name4-(7,7,10,10-tetramethyl-4,5,8,9-tetrahydronaphtho[2,3-g][1]benzofuran-3-yl)benzoic acid
SMILESCC1(C)CCC(C)(C)c2cc3c(cc21)CCc1c(-c2ccc(C(=O)O)cc2)coc1-3
InChIInChI=1S/C27H28O3/c1-26(2)11-12-27(3,4)23-14-20-18(13-22(23)26)9-10-19-21(15-30-24(19)20)16-5-7-17(8-6-16)25(28)29/h5-8,13-15H,9-12H2,1-4H3,(H,28,29)
InChIKeyVNKHPMXFCURIPL-UHFFFAOYSA-N
XLogP6.76
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.52
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(7,7,10,10-tetramethyl-4,5,8,9-tetrahydronaphtho[2,3-g][1]benzofuran-3-yl)benzoic acid?
The IUPAC name of 4-(7,7,10,10-tetramethyl-4,5,8,9-tetrahydronaphtho[2,3-g][1]benzofuran-3-yl)benzoic acid (CID 10023931) is 4-(7,7,10,10-tetramethyl-4,5,8,9-tetrahydronaphtho[2,3-g][1]benzofuran-3-yl)benzoic acid.
What is the SMILES notation for 4-(7,7,10,10-tetramethyl-4,5,8,9-tetrahydronaphtho[2,3-g][1]benzofuran-3-yl)benzoic acid?
The canonical SMILES for 4-(7,7,10,10-tetramethyl-4,5,8,9-tetrahydronaphtho[2,3-g][1]benzofuran-3-yl)benzoic acid is CC1(C)CCC(C)(C)c2cc3c(cc21)CCc1c(-c2ccc(C(=O)O)cc2)coc1-3.
What is the InChIKey of 4-(7,7,10,10-tetramethyl-4,5,8,9-tetrahydronaphtho[2,3-g][1]benzofuran-3-yl)benzoic acid?
The InChIKey is VNKHPMXFCURIPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28O3/c1-26(2)11-12-27(3,4)23-14-20-18(13-22(23)26)9-10-19-21(15-30-24(19)20)16-5-7-17(8-6-16)25(28)29/h5-8,13-15H,9-12H2,1-4H3,(H,28,29).
What are the key properties of 4-(7,7,10,10-tetramethyl-4,5,8,9-tetrahydronaphtho[2,3-g][1]benzofuran-3-yl)benzoic acid?
4-(7,7,10,10-tetramethyl-4,5,8,9-tetrahydronaphtho[2,3-g][1]benzofuran-3-yl)benzoic acid has a molecular weight of 400.52 g/mol, XLogP of 6.76, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7,7,10,10-tetramethyl-4,5,8,9-tetrahydronaphtho[2,3-g][1]benzofuran-3-yl)benzoic acid is sourced from PubChem (CID 10023931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).