2-[7-methoxy-2-(2-phenylpropyl)-1H-benzimidazol-4-yl]-5-phenylmethoxyindene-1,3-dione

C33H28N2O4 — CID 54112218

IUPAC2-[7-methoxy-2-(2-phenylpropyl)-1H-benzimidazol-4-yl]-5-phenylmethoxyindene-1,3-dione
SMILESCOc1ccc(C2C(=O)c3ccc(OCc4ccccc4)cc3C2=O)c2nc(CC(C)c3ccccc3)[nH]c12
InChIInChI=1S/C33H28N2O4/c1-20(22-11-7-4-8-12-22)17-28-34-30-25(15-16-27(38-2)31(30)35-28)29-32(36)24-14-13-23(18-26(24)33(29)37)39-19-21-9-5-3-6-10-21/h3-16,18,20,29H,17,19H2,1-2H3,(H,34,35)
InChIKeyNHXGTQGFOKDIRL-UHFFFAOYSA-N
MW516.60 g/mol
LogP6.66
Rot. Bonds8

About 2-[7-methoxy-2-(2-phenylpropyl)-1H-benzimidazol-4-yl]-5-phenylmethoxyindene-1,3-dione

2-[7-methoxy-2-(2-phenylpropyl)-1H-benzimidazol-4-yl]-5-phenylmethoxyindene-1,3-dione (PubChem CID 54112218) has the molecular formula C33H28N2O4 and a molecular weight of 516.60 g/mol. Its IUPAC name is 2-[7-methoxy-2-(2-phenylpropyl)-1H-benzimidazol-4-yl]-5-phenylmethoxyindene-1,3-dione.

Molecular Properties

Compound Name2-[7-methoxy-2-(2-phenylpropyl)-1H-benzimidazol-4-yl]-5-phenylmethoxyindene-1,3-dione
PubChem CID54112218
Molecular FormulaC33H28N2O4
Molecular Weight516.60 g/mol
Exact Mass516.20
IUPAC Name2-[7-methoxy-2-(2-phenylpropyl)-1H-benzimidazol-4-yl]-5-phenylmethoxyindene-1,3-dione
SMILESCOc1ccc(C2C(=O)c3ccc(OCc4ccccc4)cc3C2=O)c2nc(CC(C)c3ccccc3)[nH]c12
InChIInChI=1S/C33H28N2O4/c1-20(22-11-7-4-8-12-22)17-28-34-30-25(15-16-27(38-2)31(30)35-28)29-32(36)24-14-13-23(18-26(24)33(29)37)39-19-21-9-5-3-6-10-21/h3-16,18,20,29H,17,19H2,1-2H3,(H,34,35)
InChIKeyNHXGTQGFOKDIRL-UHFFFAOYSA-N
XLogP6.66
TPSA81.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.60
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Related Compounds

2-[7-methoxy-2-(3-methoxy-1-phenylpropyl)-1H-benzimidazol-4-yl]-5-phenylmethoxyindene-1,3-dione
CID 67627878
2-[7-methoxy-2-(1-phenylbutyl)-1H-benzimidazol-4-yl]-5-phenylmethoxy-2-(pyridin-4-ylmethyl)indene-1,3-dione
CID 54212678
2,6-bis(phenylmethoxy)anthracene-9,10-dione
CID 147621413
5-phenylmethoxy-2-prop-1-ynoxyindene-1,3-dione
CID 139638093
benzyl N-[3-(4,7-dimethoxy-1H-benzimidazol-2-yl)propyl]-N-methylcarbamate
CID 66900591
2-methoxy-4-(2-methoxy-5-phenylmethoxyphenyl)-1,4-dihydropyrimidine
CID 173324180
1-[3-[(4-methoxyphenyl)methoxy]phenyl]ethanamine
CID 60879205
1-[2,5-bis(phenylmethoxy)phenyl]propan-2-amine
CID 170864797
1-methoxy-4-[(2R)-2-phenylpropyl]benzene
CID 69111235
(1,3-dioxo-5-phenylmethoxyinden-2-yl) butanoate
CID 139638191
1-ethyl-2-methoxy-4-phenylmethoxybenzene
CID 130330824
CID 123516675
CID 123516675

Frequently Asked Questions

What is the IUPAC name of 2-[7-methoxy-2-(2-phenylpropyl)-1H-benzimidazol-4-yl]-5-phenylmethoxyindene-1,3-dione?
The IUPAC name of 2-[7-methoxy-2-(2-phenylpropyl)-1H-benzimidazol-4-yl]-5-phenylmethoxyindene-1,3-dione (CID 54112218) is 2-[7-methoxy-2-(2-phenylpropyl)-1H-benzimidazol-4-yl]-5-phenylmethoxyindene-1,3-dione.
What is the SMILES notation for 2-[7-methoxy-2-(2-phenylpropyl)-1H-benzimidazol-4-yl]-5-phenylmethoxyindene-1,3-dione?
The canonical SMILES for 2-[7-methoxy-2-(2-phenylpropyl)-1H-benzimidazol-4-yl]-5-phenylmethoxyindene-1,3-dione is COc1ccc(C2C(=O)c3ccc(OCc4ccccc4)cc3C2=O)c2nc(CC(C)c3ccccc3)[nH]c12.
What is the InChIKey of 2-[7-methoxy-2-(2-phenylpropyl)-1H-benzimidazol-4-yl]-5-phenylmethoxyindene-1,3-dione?
The InChIKey is NHXGTQGFOKDIRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28N2O4/c1-20(22-11-7-4-8-12-22)17-28-34-30-25(15-16-27(38-2)31(30)35-28)29-32(36)24-14-13-23(18-26(24)33(29)37)39-19-21-9-5-3-6-10-21/h3-16,18,20,29H,17,19H2,1-2H3,(H,34,35).
What are the key properties of 2-[7-methoxy-2-(2-phenylpropyl)-1H-benzimidazol-4-yl]-5-phenylmethoxyindene-1,3-dione?
2-[7-methoxy-2-(2-phenylpropyl)-1H-benzimidazol-4-yl]-5-phenylmethoxyindene-1,3-dione has a molecular weight of 516.60 g/mol, XLogP of 6.66, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-methoxy-2-(2-phenylpropyl)-1H-benzimidazol-4-yl]-5-phenylmethoxyindene-1,3-dione is sourced from PubChem (CID 54112218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).