2-(1H-benzimidazol-2-ylmethyl)-2-(4-pentoxyphenyl)indene-1,3-dione

C28H26N2O3 — CID 3911358

IUPAC2-(1H-benzimidazol-2-ylmethyl)-2-(4-pentoxyphenyl)indene-1,3-dione
SMILESCCCCCOc1ccc(C2(Cc3nc4ccccc4[nH]3)C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C28H26N2O3/c1-2-3-8-17-33-20-15-13-19(14-16-20)28(18-25-29-23-11-6-7-12-24(23)30-25)26(31)21-9-4-5-10-22(21)27(28)32/h4-7,9-16H,2-3,8,17-18H2,1H3,(H,29,30)
InChIKeyPVHFLFXXSBCWFA-UHFFFAOYSA-N
MW438.53 g/mol
LogP5.69
Rot. Bonds8

About 2-(1H-benzimidazol-2-ylmethyl)-2-(4-pentoxyphenyl)indene-1,3-dione

2-(1H-benzimidazol-2-ylmethyl)-2-(4-pentoxyphenyl)indene-1,3-dione (PubChem CID 3911358) has the molecular formula C28H26N2O3 and a molecular weight of 438.53 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-ylmethyl)-2-(4-pentoxyphenyl)indene-1,3-dione.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-ylmethyl)-2-(4-pentoxyphenyl)indene-1,3-dione
PubChem CID3911358
Molecular FormulaC28H26N2O3
Molecular Weight438.53 g/mol
Exact Mass438.19
IUPAC Name2-(1H-benzimidazol-2-ylmethyl)-2-(4-pentoxyphenyl)indene-1,3-dione
SMILESCCCCCOc1ccc(C2(Cc3nc4ccccc4[nH]3)C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C28H26N2O3/c1-2-3-8-17-33-20-15-13-19(14-16-20)28(18-25-29-23-11-6-7-12-24(23)30-25)26(31)21-9-4-5-10-22(21)27(28)32/h4-7,9-16H,2-3,8,17-18H2,1H3,(H,29,30)
InChIKeyPVHFLFXXSBCWFA-UHFFFAOYSA-N
XLogP5.69
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.53
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-{5-[2-(1H-Benzoimidazol-2-yl)-2-cyano-vinyl]-furan-2-yl}-benzoic acid
CID 5291322
2-[4-[(2,2,5,5-tetramethyl-1H-pyrrol-3-yl)methoxy]phenyl]-1H-benzimidazole-4-carboxamide
CID 11257801
N-(1H-benzimidazol-2-yl)-4-propan-2-yloxybenzamide
CID 2583506
N-[5-(1H-1,3-Benzodiazol-2-YL)-2-methylphenyl]-3-propoxybenzamide
CID 15991043
N-[5-(1H-benzimidazol-2-yl)-2-methylphenyl]-4-propoxybenzamide
CID 2718165
Fgi-103
CID 5477931
2-(4-p-Tolyloxy-phenyl)-1H-benzoimidazole-5-carboxylic acid amide
CID 9902666
2-[4-(4-Methoxy-phenoxy)-phenyl]-1H-benzoimidazole-5-carboxylic acid amide
CID 9924991
2-[4-(4-Carbamoyl-phenoxy)-phenyl]-1H-benzoimidazole-5-carboxylic acid amide
CID 9947651
2-[4-(3,4-Dimethyl-phenoxy)-phenyl]-1H-benzoimidazole-5-carboxylic acid amide
CID 10108984
2-[4-(Naphthalen-2-yloxy)-phenyl]-1H-benzoimidazole-5-carboxylic acid amide
CID 10293093
2-(4-Ethoxy-phenyl)-1H-benzoimidazole-5-carboxylic acid amide
CID 11219756

Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-ylmethyl)-2-(4-pentoxyphenyl)indene-1,3-dione?
The IUPAC name of 2-(1H-benzimidazol-2-ylmethyl)-2-(4-pentoxyphenyl)indene-1,3-dione (CID 3911358) is 2-(1H-benzimidazol-2-ylmethyl)-2-(4-pentoxyphenyl)indene-1,3-dione.
What is the SMILES notation for 2-(1H-benzimidazol-2-ylmethyl)-2-(4-pentoxyphenyl)indene-1,3-dione?
The canonical SMILES for 2-(1H-benzimidazol-2-ylmethyl)-2-(4-pentoxyphenyl)indene-1,3-dione is CCCCCOc1ccc(C2(Cc3nc4ccccc4[nH]3)C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of 2-(1H-benzimidazol-2-ylmethyl)-2-(4-pentoxyphenyl)indene-1,3-dione?
The InChIKey is PVHFLFXXSBCWFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O3/c1-2-3-8-17-33-20-15-13-19(14-16-20)28(18-25-29-23-11-6-7-12-24(23)30-25)26(31)21-9-4-5-10-22(21)27(28)32/h4-7,9-16H,2-3,8,17-18H2,1H3,(H,29,30).
What are the key properties of 2-(1H-benzimidazol-2-ylmethyl)-2-(4-pentoxyphenyl)indene-1,3-dione?
2-(1H-benzimidazol-2-ylmethyl)-2-(4-pentoxyphenyl)indene-1,3-dione has a molecular weight of 438.53 g/mol, XLogP of 5.69, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-ylmethyl)-2-(4-pentoxyphenyl)indene-1,3-dione is sourced from PubChem (CID 3911358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).