2-[7-methoxy-2-(1-phenylbutyl)-1H-benzimidazol-4-yl]-5-phenylmethoxy-2-(pyridin-4-ylmethyl)indene-1,3-dione

C40H35N3O4 — CID 54212678

IUPAC2-[7-methoxy-2-(1-phenylbutyl)-1H-benzimidazol-4-yl]-5-phenylmethoxy-2-(pyridin-4-ylmethyl)indene-1,3-dione
SMILESCCCC(c1ccccc1)c1nc2c(C3(Cc4ccncc4)C(=O)c4ccc(OCc5ccccc5)cc4C3=O)ccc(OC)c2[nH]1
InChIInChI=1S/C40H35N3O4/c1-3-10-30(28-13-8-5-9-14-28)39-42-35-33(17-18-34(46-2)36(35)43-39)40(24-26-19-21-41-22-20-26)37(44)31-16-15-29(23-32(31)38(40)45)47-25-27-11-6-4-7-12-27/h4-9,11-23,30H,3,10,24-25H2,1-2H3,(H,42,43)
InChIKeyPXAHTATZYDJOQN-UHFFFAOYSA-N
MW621.74 g/mol
LogP8.04
Rot. Bonds11

About 2-[7-methoxy-2-(1-phenylbutyl)-1H-benzimidazol-4-yl]-5-phenylmethoxy-2-(pyridin-4-ylmethyl)indene-1,3-dione

2-[7-methoxy-2-(1-phenylbutyl)-1H-benzimidazol-4-yl]-5-phenylmethoxy-2-(pyridin-4-ylmethyl)indene-1,3-dione (PubChem CID 54212678) has the molecular formula C40H35N3O4 and a molecular weight of 621.74 g/mol. Its IUPAC name is 2-[7-methoxy-2-(1-phenylbutyl)-1H-benzimidazol-4-yl]-5-phenylmethoxy-2-(pyridin-4-ylmethyl)indene-1,3-dione.

Molecular Properties

Compound Name2-[7-methoxy-2-(1-phenylbutyl)-1H-benzimidazol-4-yl]-5-phenylmethoxy-2-(pyridin-4-ylmethyl)indene-1,3-dione
PubChem CID54212678
Molecular FormulaC40H35N3O4
Molecular Weight621.74 g/mol
Exact Mass621.26
IUPAC Name2-[7-methoxy-2-(1-phenylbutyl)-1H-benzimidazol-4-yl]-5-phenylmethoxy-2-(pyridin-4-ylmethyl)indene-1,3-dione
SMILESCCCC(c1ccccc1)c1nc2c(C3(Cc4ccncc4)C(=O)c4ccc(OCc5ccccc5)cc4C3=O)ccc(OC)c2[nH]1
InChIInChI=1S/C40H35N3O4/c1-3-10-30(28-13-8-5-9-14-28)39-42-35-33(17-18-34(46-2)36(35)43-39)40(24-26-19-21-41-22-20-26)37(44)31-16-15-29(23-32(31)38(40)45)47-25-27-11-6-4-7-12-27/h4-9,11-23,30H,3,10,24-25H2,1-2H3,(H,42,43)
InChIKeyPXAHTATZYDJOQN-UHFFFAOYSA-N
XLogP8.04
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.74
LogP ≤ 58.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[7-methoxy-2-(1-phenylbutyl)-1H-benzimidazol-4-yl]-5-phenylmethoxy-2-(pyridin-4-ylmethyl)indene-1,3-dione?
The IUPAC name of 2-[7-methoxy-2-(1-phenylbutyl)-1H-benzimidazol-4-yl]-5-phenylmethoxy-2-(pyridin-4-ylmethyl)indene-1,3-dione (CID 54212678) is 2-[7-methoxy-2-(1-phenylbutyl)-1H-benzimidazol-4-yl]-5-phenylmethoxy-2-(pyridin-4-ylmethyl)indene-1,3-dione.
What is the SMILES notation for 2-[7-methoxy-2-(1-phenylbutyl)-1H-benzimidazol-4-yl]-5-phenylmethoxy-2-(pyridin-4-ylmethyl)indene-1,3-dione?
The canonical SMILES for 2-[7-methoxy-2-(1-phenylbutyl)-1H-benzimidazol-4-yl]-5-phenylmethoxy-2-(pyridin-4-ylmethyl)indene-1,3-dione is CCCC(c1ccccc1)c1nc2c(C3(Cc4ccncc4)C(=O)c4ccc(OCc5ccccc5)cc4C3=O)ccc(OC)c2[nH]1.
What is the InChIKey of 2-[7-methoxy-2-(1-phenylbutyl)-1H-benzimidazol-4-yl]-5-phenylmethoxy-2-(pyridin-4-ylmethyl)indene-1,3-dione?
The InChIKey is PXAHTATZYDJOQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H35N3O4/c1-3-10-30(28-13-8-5-9-14-28)39-42-35-33(17-18-34(46-2)36(35)43-39)40(24-26-19-21-41-22-20-26)37(44)31-16-15-29(23-32(31)38(40)45)47-25-27-11-6-4-7-12-27/h4-9,11-23,30H,3,10,24-25H2,1-2H3,(H,42,43).
What are the key properties of 2-[7-methoxy-2-(1-phenylbutyl)-1H-benzimidazol-4-yl]-5-phenylmethoxy-2-(pyridin-4-ylmethyl)indene-1,3-dione?
2-[7-methoxy-2-(1-phenylbutyl)-1H-benzimidazol-4-yl]-5-phenylmethoxy-2-(pyridin-4-ylmethyl)indene-1,3-dione has a molecular weight of 621.74 g/mol, XLogP of 8.04, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-methoxy-2-(1-phenylbutyl)-1H-benzimidazol-4-yl]-5-phenylmethoxy-2-(pyridin-4-ylmethyl)indene-1,3-dione is sourced from PubChem (CID 54212678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).