2-[4-(4-oxochromen-2-yl)cyclohexa-2,4-dien-1-yl]-3H-benzimidazole-5-carboximidamide

C23H18N4O2 — CID 3007952

IUPAC2-[4-(4-oxochromen-2-yl)cyclohexa-2,4-dien-1-yl]-3H-benzimidazole-5-carboximidamide
SMILES[H]/N=C(\N)c1ccc2nc(C3C=CC(c4cc(=O)c5ccccc5o4)=CC3)[nH]c2c1
InChIInChI=1S/C23H18N4O2/c24-22(25)15-9-10-17-18(11-15)27-23(26-17)14-7-5-13(6-8-14)21-12-19(28)16-3-1-2-4-20(16)29-21/h1-7,9-12,14H,8H2,(H3,24,25)(H,26,27)
InChIKeyIPWWJYDMHSHNQL-UHFFFAOYSA-N
MW382.42 g/mol
LogP4.08
Rot. Bonds3

About 2-[4-(4-oxochromen-2-yl)cyclohexa-2,4-dien-1-yl]-3H-benzimidazole-5-carboximidamide

2-[4-(4-oxochromen-2-yl)cyclohexa-2,4-dien-1-yl]-3H-benzimidazole-5-carboximidamide (PubChem CID 3007952) has the molecular formula C23H18N4O2 and a molecular weight of 382.42 g/mol. Its IUPAC name is 2-[4-(4-oxochromen-2-yl)cyclohexa-2,4-dien-1-yl]-3H-benzimidazole-5-carboximidamide.

Molecular Properties

Compound Name2-[4-(4-oxochromen-2-yl)cyclohexa-2,4-dien-1-yl]-3H-benzimidazole-5-carboximidamide
PubChem CID3007952
Molecular FormulaC23H18N4O2
Molecular Weight382.42 g/mol
Exact Mass382.14
IUPAC Name2-[4-(4-oxochromen-2-yl)cyclohexa-2,4-dien-1-yl]-3H-benzimidazole-5-carboximidamide
SMILES[H]/N=C(\N)c1ccc2nc(C3C=CC(c4cc(=O)c5ccccc5o4)=CC3)[nH]c2c1
InChIInChI=1S/C23H18N4O2/c24-22(25)15-9-10-17-18(11-15)27-23(26-17)14-7-5-13(6-8-14)21-12-19(28)16-3-1-2-4-20(16)29-21/h1-7,9-12,14H,8H2,(H3,24,25)(H,26,27)
InChIKeyIPWWJYDMHSHNQL-UHFFFAOYSA-N
XLogP4.08
TPSA108.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-oxochromen-2-yl)cyclohexa-2,4-dien-1-yl]-3H-benzimidazole-5-carboximidamide?
The IUPAC name of 2-[4-(4-oxochromen-2-yl)cyclohexa-2,4-dien-1-yl]-3H-benzimidazole-5-carboximidamide (CID 3007952) is 2-[4-(4-oxochromen-2-yl)cyclohexa-2,4-dien-1-yl]-3H-benzimidazole-5-carboximidamide.
What is the SMILES notation for 2-[4-(4-oxochromen-2-yl)cyclohexa-2,4-dien-1-yl]-3H-benzimidazole-5-carboximidamide?
The canonical SMILES for 2-[4-(4-oxochromen-2-yl)cyclohexa-2,4-dien-1-yl]-3H-benzimidazole-5-carboximidamide is [H]/N=C(\N)c1ccc2nc(C3C=CC(c4cc(=O)c5ccccc5o4)=CC3)[nH]c2c1.
What is the InChIKey of 2-[4-(4-oxochromen-2-yl)cyclohexa-2,4-dien-1-yl]-3H-benzimidazole-5-carboximidamide?
The InChIKey is IPWWJYDMHSHNQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4O2/c24-22(25)15-9-10-17-18(11-15)27-23(26-17)14-7-5-13(6-8-14)21-12-19(28)16-3-1-2-4-20(16)29-21/h1-7,9-12,14H,8H2,(H3,24,25)(H,26,27).
What are the key properties of 2-[4-(4-oxochromen-2-yl)cyclohexa-2,4-dien-1-yl]-3H-benzimidazole-5-carboximidamide?
2-[4-(4-oxochromen-2-yl)cyclohexa-2,4-dien-1-yl]-3H-benzimidazole-5-carboximidamide has a molecular weight of 382.42 g/mol, XLogP of 4.08, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-oxochromen-2-yl)cyclohexa-2,4-dien-1-yl]-3H-benzimidazole-5-carboximidamide is sourced from PubChem (CID 3007952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).