N-[(Z)-1-(6,11-dioxo-1H-naphtho[2,3-e]benzimidazol-2-yl)-2-(3,4,5-trimethoxyphenyl)ethenyl]benzamide

C33H25N3O6 — CID 135429949

IUPACN-[(Z)-1-(6,11-dioxo-1H-naphtho[2,3-e]benzimidazol-2-yl)-2-(3,4,5-trimethoxyphenyl)ethenyl]benzamide
SMILESCOc1cc(/C=C(\NC(=O)c2ccccc2)c2nc3ccc4c(c3[nH]2)C(=O)c2ccccc2C4=O)cc(OC)c1OC
InChIInChI=1S/C33H25N3O6/c1-40-25-16-18(17-26(41-2)31(25)42-3)15-24(35-33(39)19-9-5-4-6-10-19)32-34-23-14-13-22-27(28(23)36-32)30(38)21-12-8-7-11-20(21)29(22)37/h4-17H,1-3H3,(H,34,36)(H,35,39)/b24-15-
InChIKeyUTXKAEJVXOAKIN-IWIPYMOSSA-N
MW559.58 g/mol
LogP5.29
Rot. Bonds7

About N-[(Z)-1-(6,11-dioxo-1H-naphtho[2,3-e]benzimidazol-2-yl)-2-(3,4,5-trimethoxyphenyl)ethenyl]benzamide

N-[(Z)-1-(6,11-dioxo-1H-naphtho[2,3-e]benzimidazol-2-yl)-2-(3,4,5-trimethoxyphenyl)ethenyl]benzamide (PubChem CID 135429949) has the molecular formula C33H25N3O6 and a molecular weight of 559.58 g/mol. Its IUPAC name is N-[(Z)-1-(6,11-dioxo-1H-naphtho[2,3-e]benzimidazol-2-yl)-2-(3,4,5-trimethoxyphenyl)ethenyl]benzamide.

Molecular Properties

Compound NameN-[(Z)-1-(6,11-dioxo-1H-naphtho[2,3-e]benzimidazol-2-yl)-2-(3,4,5-trimethoxyphenyl)ethenyl]benzamide
PubChem CID135429949
Molecular FormulaC33H25N3O6
Molecular Weight559.58 g/mol
Exact Mass559.17
IUPAC NameN-[(Z)-1-(6,11-dioxo-1H-naphtho[2,3-e]benzimidazol-2-yl)-2-(3,4,5-trimethoxyphenyl)ethenyl]benzamide
SMILESCOc1cc(/C=C(\NC(=O)c2ccccc2)c2nc3ccc4c(c3[nH]2)C(=O)c2ccccc2C4=O)cc(OC)c1OC
InChIInChI=1S/C33H25N3O6/c1-40-25-16-18(17-26(41-2)31(25)42-3)15-24(35-33(39)19-9-5-4-6-10-19)32-34-23-14-13-22-27(28(23)36-32)30(38)21-12-8-7-11-20(21)29(22)37/h4-17H,1-3H3,(H,34,36)(H,35,39)/b24-15-
InChIKeyUTXKAEJVXOAKIN-IWIPYMOSSA-N
XLogP5.29
TPSA119.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.58
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(6,11-dioxo-1H-naphtho[2,3-e]benzimidazol-2-yl)-2-(3,4,5-trimethoxyphenyl)ethenyl]benzamide?
The IUPAC name of N-[(Z)-1-(6,11-dioxo-1H-naphtho[2,3-e]benzimidazol-2-yl)-2-(3,4,5-trimethoxyphenyl)ethenyl]benzamide (CID 135429949) is N-[(Z)-1-(6,11-dioxo-1H-naphtho[2,3-e]benzimidazol-2-yl)-2-(3,4,5-trimethoxyphenyl)ethenyl]benzamide.
What is the SMILES notation for N-[(Z)-1-(6,11-dioxo-1H-naphtho[2,3-e]benzimidazol-2-yl)-2-(3,4,5-trimethoxyphenyl)ethenyl]benzamide?
The canonical SMILES for N-[(Z)-1-(6,11-dioxo-1H-naphtho[2,3-e]benzimidazol-2-yl)-2-(3,4,5-trimethoxyphenyl)ethenyl]benzamide is COc1cc(/C=C(\NC(=O)c2ccccc2)c2nc3ccc4c(c3[nH]2)C(=O)c2ccccc2C4=O)cc(OC)c1OC.
What is the InChIKey of N-[(Z)-1-(6,11-dioxo-1H-naphtho[2,3-e]benzimidazol-2-yl)-2-(3,4,5-trimethoxyphenyl)ethenyl]benzamide?
The InChIKey is UTXKAEJVXOAKIN-IWIPYMOSSA-N. The full InChI is InChI=1S/C33H25N3O6/c1-40-25-16-18(17-26(41-2)31(25)42-3)15-24(35-33(39)19-9-5-4-6-10-19)32-34-23-14-13-22-27(28(23)36-32)30(38)21-12-8-7-11-20(21)29(22)37/h4-17H,1-3H3,(H,34,36)(H,35,39)/b24-15-.
What are the key properties of N-[(Z)-1-(6,11-dioxo-1H-naphtho[2,3-e]benzimidazol-2-yl)-2-(3,4,5-trimethoxyphenyl)ethenyl]benzamide?
N-[(Z)-1-(6,11-dioxo-1H-naphtho[2,3-e]benzimidazol-2-yl)-2-(3,4,5-trimethoxyphenyl)ethenyl]benzamide has a molecular weight of 559.58 g/mol, XLogP of 5.29, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-(6,11-dioxo-1H-naphtho[2,3-e]benzimidazol-2-yl)-2-(3,4,5-trimethoxyphenyl)ethenyl]benzamide is sourced from PubChem (CID 135429949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).