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

C34H30N2O5 — CID 67627878

IUPAC2-[7-methoxy-2-(3-methoxy-1-phenylpropyl)-1H-benzimidazol-4-yl]-5-phenylmethoxyindene-1,3-dione
SMILESCOCCC(c1ccccc1)c1nc2c(C3C(=O)c4ccc(OCc5ccccc5)cc4C3=O)ccc(OC)c2[nH]1
InChIInChI=1S/C34H30N2O5/c1-39-18-17-24(22-11-7-4-8-12-22)34-35-30-26(15-16-28(40-2)31(30)36-34)29-32(37)25-14-13-23(19-27(25)33(29)38)41-20-21-9-5-3-6-10-21/h3-16,19,24,29H,17-18,20H2,1-2H3,(H,35,36)
InChIKeyOOBCIOUVJHZEJX-UHFFFAOYSA-N
MW546.62 g/mol
LogP6.48
Rot. Bonds10

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

2-[7-methoxy-2-(3-methoxy-1-phenylpropyl)-1H-benzimidazol-4-yl]-5-phenylmethoxyindene-1,3-dione (PubChem CID 67627878) has the molecular formula C34H30N2O5 and a molecular weight of 546.62 g/mol. Its IUPAC name is 2-[7-methoxy-2-(3-methoxy-1-phenylpropyl)-1H-benzimidazol-4-yl]-5-phenylmethoxyindene-1,3-dione.

Molecular Properties

Compound Name2-[7-methoxy-2-(3-methoxy-1-phenylpropyl)-1H-benzimidazol-4-yl]-5-phenylmethoxyindene-1,3-dione
PubChem CID67627878
Molecular FormulaC34H30N2O5
Molecular Weight546.62 g/mol
Exact Mass546.22
IUPAC Name2-[7-methoxy-2-(3-methoxy-1-phenylpropyl)-1H-benzimidazol-4-yl]-5-phenylmethoxyindene-1,3-dione
SMILESCOCCC(c1ccccc1)c1nc2c(C3C(=O)c4ccc(OCc5ccccc5)cc4C3=O)ccc(OC)c2[nH]1
InChIInChI=1S/C34H30N2O5/c1-39-18-17-24(22-11-7-4-8-12-22)34-35-30-26(15-16-28(40-2)31(30)36-34)29-32(37)25-14-13-23(19-27(25)33(29)38)41-20-21-9-5-3-6-10-21/h3-16,19,24,29H,17-18,20H2,1-2H3,(H,35,36)
InChIKeyOOBCIOUVJHZEJX-UHFFFAOYSA-N
XLogP6.48
TPSA90.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.62
LogP ≤ 56.48
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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Related Compounds

2-[7-methoxy-2-(2-phenylpropyl)-1H-benzimidazol-4-yl]-5-phenylmethoxyindene-1,3-dione
CID 54112218
2-[7-methoxy-2-(1-phenylbutyl)-1H-benzimidazol-4-yl]-5-phenylmethoxy-2-(pyridin-4-ylmethyl)indene-1,3-dione
CID 54212678
methyl 2-(1,2-diphenylethyl)-7-methoxy-1H-benzimidazole-4-carboxylate
CID 22663242
2,6-bis(phenylmethoxy)anthracene-9,10-dione
CID 147621413
5-phenylmethoxy-2-prop-1-ynoxyindene-1,3-dione
CID 139638093
(2-methoxy-5-phenylmethoxyphenyl)boronic acid
CID 75537210
4-methoxy-3-(3-phenylmethoxyphenyl)benzaldehyde
CID 172879583
2-(2-methoxy-4-phenylmethoxyphenyl)-5,6,7,8-tetrahydro-1,6-naphthyridine
CID 126619037
2-methoxy-4-(2-methoxy-5-phenylmethoxyphenyl)-1,4-dihydropyrimidine
CID 173324180
(S)-diethoxyphosphoryl-(3-phenylmethoxyphenyl)methanamine
CID 171191904
(1,3-dioxo-5-phenylmethoxyinden-2-yl) butanoate
CID 139638191
1-ethyl-2-methoxy-4-phenylmethoxybenzene
CID 130330824

Frequently Asked Questions

What is the IUPAC name of 2-[7-methoxy-2-(3-methoxy-1-phenylpropyl)-1H-benzimidazol-4-yl]-5-phenylmethoxyindene-1,3-dione?
The IUPAC name of 2-[7-methoxy-2-(3-methoxy-1-phenylpropyl)-1H-benzimidazol-4-yl]-5-phenylmethoxyindene-1,3-dione (CID 67627878) is 2-[7-methoxy-2-(3-methoxy-1-phenylpropyl)-1H-benzimidazol-4-yl]-5-phenylmethoxyindene-1,3-dione.
What is the SMILES notation for 2-[7-methoxy-2-(3-methoxy-1-phenylpropyl)-1H-benzimidazol-4-yl]-5-phenylmethoxyindene-1,3-dione?
The canonical SMILES for 2-[7-methoxy-2-(3-methoxy-1-phenylpropyl)-1H-benzimidazol-4-yl]-5-phenylmethoxyindene-1,3-dione is COCCC(c1ccccc1)c1nc2c(C3C(=O)c4ccc(OCc5ccccc5)cc4C3=O)ccc(OC)c2[nH]1.
What is the InChIKey of 2-[7-methoxy-2-(3-methoxy-1-phenylpropyl)-1H-benzimidazol-4-yl]-5-phenylmethoxyindene-1,3-dione?
The InChIKey is OOBCIOUVJHZEJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30N2O5/c1-39-18-17-24(22-11-7-4-8-12-22)34-35-30-26(15-16-28(40-2)31(30)36-34)29-32(37)25-14-13-23(19-27(25)33(29)38)41-20-21-9-5-3-6-10-21/h3-16,19,24,29H,17-18,20H2,1-2H3,(H,35,36).
What are the key properties of 2-[7-methoxy-2-(3-methoxy-1-phenylpropyl)-1H-benzimidazol-4-yl]-5-phenylmethoxyindene-1,3-dione?
2-[7-methoxy-2-(3-methoxy-1-phenylpropyl)-1H-benzimidazol-4-yl]-5-phenylmethoxyindene-1,3-dione has a molecular weight of 546.62 g/mol, XLogP of 6.48, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-methoxy-2-(3-methoxy-1-phenylpropyl)-1H-benzimidazol-4-yl]-5-phenylmethoxyindene-1,3-dione is sourced from PubChem (CID 67627878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).