4-[5,5,8,8-tetramethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydrobenzo[f]indol-2-yl]benzoic acid

C28H33NO4 — CID 57153120

IUPAC4-[5,5,8,8-tetramethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydrobenzo[f]indol-2-yl]benzoic acid
SMILESCC(C)(C)OC(=O)n1c(-c2ccc(C(=O)O)cc2)cc2cc3c(cc21)C(C)(C)CCC3(C)C
InChIInChI=1S/C28H33NO4/c1-26(2,3)33-25(32)29-22(17-8-10-18(11-9-17)24(30)31)15-19-14-20-21(16-23(19)29)28(6,7)13-12-27(20,4)5/h8-11,14-16H,12-13H2,1-7H3,(H,30,31)
InChIKeyXFEOTHDSVZNCOF-UHFFFAOYSA-N
MW447.58 g/mol
LogP7.14
Rot. Bonds2

About 4-[5,5,8,8-tetramethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydrobenzo[f]indol-2-yl]benzoic acid

4-[5,5,8,8-tetramethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydrobenzo[f]indol-2-yl]benzoic acid (PubChem CID 57153120) has the molecular formula C28H33NO4 and a molecular weight of 447.58 g/mol. Its IUPAC name is 4-[5,5,8,8-tetramethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydrobenzo[f]indol-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[5,5,8,8-tetramethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydrobenzo[f]indol-2-yl]benzoic acid
PubChem CID57153120
Molecular FormulaC28H33NO4
Molecular Weight447.58 g/mol
Exact Mass447.24
IUPAC Name4-[5,5,8,8-tetramethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydrobenzo[f]indol-2-yl]benzoic acid
SMILESCC(C)(C)OC(=O)n1c(-c2ccc(C(=O)O)cc2)cc2cc3c(cc21)C(C)(C)CCC3(C)C
InChIInChI=1S/C28H33NO4/c1-26(2,3)33-25(32)29-22(17-8-10-18(11-9-17)24(30)31)15-19-14-20-21(16-23(19)29)28(6,7)13-12-27(20,4)5/h8-11,14-16H,12-13H2,1-7H3,(H,30,31)
InChIKeyXFEOTHDSVZNCOF-UHFFFAOYSA-N
XLogP7.14
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.58
LogP ≤ 57.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[5,5,8,8-tetramethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydrobenzo[f]indol-2-yl]benzoic acid?
The IUPAC name of 4-[5,5,8,8-tetramethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydrobenzo[f]indol-2-yl]benzoic acid (CID 57153120) is 4-[5,5,8,8-tetramethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydrobenzo[f]indol-2-yl]benzoic acid.
What is the SMILES notation for 4-[5,5,8,8-tetramethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydrobenzo[f]indol-2-yl]benzoic acid?
The canonical SMILES for 4-[5,5,8,8-tetramethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydrobenzo[f]indol-2-yl]benzoic acid is CC(C)(C)OC(=O)n1c(-c2ccc(C(=O)O)cc2)cc2cc3c(cc21)C(C)(C)CCC3(C)C.
What is the InChIKey of 4-[5,5,8,8-tetramethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydrobenzo[f]indol-2-yl]benzoic acid?
The InChIKey is XFEOTHDSVZNCOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33NO4/c1-26(2,3)33-25(32)29-22(17-8-10-18(11-9-17)24(30)31)15-19-14-20-21(16-23(19)29)28(6,7)13-12-27(20,4)5/h8-11,14-16H,12-13H2,1-7H3,(H,30,31).
What are the key properties of 4-[5,5,8,8-tetramethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydrobenzo[f]indol-2-yl]benzoic acid?
4-[5,5,8,8-tetramethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydrobenzo[f]indol-2-yl]benzoic acid has a molecular weight of 447.58 g/mol, XLogP of 7.14, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5,5,8,8-tetramethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydrobenzo[f]indol-2-yl]benzoic acid is sourced from PubChem (CID 57153120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).