4-(3-benzyl-5,5,8,8-tetramethyl-6,7-dihydrobenzo[f]benzimidazol-2-yl)benzoic acid

C29H30N2O2 — CID 10048785

IUPAC4-(3-benzyl-5,5,8,8-tetramethyl-6,7-dihydrobenzo[f]benzimidazol-2-yl)benzoic acid
SMILESCC1(C)CCC(C)(C)c2cc3c(cc21)nc(-c1ccc(C(=O)O)cc1)n3Cc1ccccc1
InChIInChI=1S/C29H30N2O2/c1-28(2)14-15-29(3,4)23-17-25-24(16-22(23)28)30-26(20-10-12-21(13-11-20)27(32)33)31(25)18-19-8-6-5-7-9-19/h5-13,16-17H,14-15,18H2,1-4H3,(H,32,33)
InChIKeyMRIBUJRFCKBYIT-UHFFFAOYSA-N
MW438.57 g/mol
LogP6.80
Rot. Bonds4

About 4-(3-benzyl-5,5,8,8-tetramethyl-6,7-dihydrobenzo[f]benzimidazol-2-yl)benzoic acid

4-(3-benzyl-5,5,8,8-tetramethyl-6,7-dihydrobenzo[f]benzimidazol-2-yl)benzoic acid (PubChem CID 10048785) has the molecular formula C29H30N2O2 and a molecular weight of 438.57 g/mol. Its IUPAC name is 4-(3-benzyl-5,5,8,8-tetramethyl-6,7-dihydrobenzo[f]benzimidazol-2-yl)benzoic acid.

Molecular Properties

Compound Name4-(3-benzyl-5,5,8,8-tetramethyl-6,7-dihydrobenzo[f]benzimidazol-2-yl)benzoic acid
PubChem CID10048785
Molecular FormulaC29H30N2O2
Molecular Weight438.57 g/mol
Exact Mass438.23
IUPAC Name4-(3-benzyl-5,5,8,8-tetramethyl-6,7-dihydrobenzo[f]benzimidazol-2-yl)benzoic acid
SMILESCC1(C)CCC(C)(C)c2cc3c(cc21)nc(-c1ccc(C(=O)O)cc1)n3Cc1ccccc1
InChIInChI=1S/C29H30N2O2/c1-28(2)14-15-29(3,4)23-17-25-24(16-22(23)28)30-26(20-10-12-21(13-11-20)27(32)33)31(25)18-19-8-6-5-7-9-19/h5-13,16-17H,14-15,18H2,1-4H3,(H,32,33)
InChIKeyMRIBUJRFCKBYIT-UHFFFAOYSA-N
XLogP6.80
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.57
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-(3-benzyl-5,5,8,8-tetramethyl-6,7-dihydrobenzo[f]benzimidazol-2-yl)benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(3-benzyl-5,5,8,8-tetramethyl-6,7-dihydrobenzo[f]benzimidazol-2-yl)benzoic acid?
The IUPAC name of 4-(3-benzyl-5,5,8,8-tetramethyl-6,7-dihydrobenzo[f]benzimidazol-2-yl)benzoic acid (CID 10048785) is 4-(3-benzyl-5,5,8,8-tetramethyl-6,7-dihydrobenzo[f]benzimidazol-2-yl)benzoic acid.
What is the SMILES notation for 4-(3-benzyl-5,5,8,8-tetramethyl-6,7-dihydrobenzo[f]benzimidazol-2-yl)benzoic acid?
The canonical SMILES for 4-(3-benzyl-5,5,8,8-tetramethyl-6,7-dihydrobenzo[f]benzimidazol-2-yl)benzoic acid is CC1(C)CCC(C)(C)c2cc3c(cc21)nc(-c1ccc(C(=O)O)cc1)n3Cc1ccccc1.
What is the InChIKey of 4-(3-benzyl-5,5,8,8-tetramethyl-6,7-dihydrobenzo[f]benzimidazol-2-yl)benzoic acid?
The InChIKey is MRIBUJRFCKBYIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O2/c1-28(2)14-15-29(3,4)23-17-25-24(16-22(23)28)30-26(20-10-12-21(13-11-20)27(32)33)31(25)18-19-8-6-5-7-9-19/h5-13,16-17H,14-15,18H2,1-4H3,(H,32,33).
What are the key properties of 4-(3-benzyl-5,5,8,8-tetramethyl-6,7-dihydrobenzo[f]benzimidazol-2-yl)benzoic acid?
4-(3-benzyl-5,5,8,8-tetramethyl-6,7-dihydrobenzo[f]benzimidazol-2-yl)benzoic acid has a molecular weight of 438.57 g/mol, XLogP of 6.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-benzyl-5,5,8,8-tetramethyl-6,7-dihydrobenzo[f]benzimidazol-2-yl)benzoic acid is sourced from PubChem (CID 10048785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).