4-(benzimidazol-1-yl)-5,6,7-trimethoxychromen-2-one

C19H16N2O5 — CID 102417976

IUPAC4-(benzimidazol-1-yl)-5,6,7-trimethoxychromen-2-one
SMILESCOc1cc2oc(=O)cc(-n3cnc4ccccc43)c2c(OC)c1OC
InChIInChI=1S/C19H16N2O5/c1-23-15-9-14-17(19(25-3)18(15)24-2)13(8-16(22)26-14)21-10-20-11-6-4-5-7-12(11)21/h4-10H,1-3H3
InChIKeyKYEXNKXJWZDMQC-UHFFFAOYSA-N
MW352.35 g/mol
LogP3.16
Rot. Bonds4

About 4-(benzimidazol-1-yl)-5,6,7-trimethoxychromen-2-one

4-(benzimidazol-1-yl)-5,6,7-trimethoxychromen-2-one (PubChem CID 102417976) has the molecular formula C19H16N2O5 and a molecular weight of 352.35 g/mol. Its IUPAC name is 4-(benzimidazol-1-yl)-5,6,7-trimethoxychromen-2-one.

Molecular Properties

Compound Name4-(benzimidazol-1-yl)-5,6,7-trimethoxychromen-2-one
PubChem CID102417976
Molecular FormulaC19H16N2O5
Molecular Weight352.35 g/mol
Exact Mass352.11
IUPAC Name4-(benzimidazol-1-yl)-5,6,7-trimethoxychromen-2-one
SMILESCOc1cc2oc(=O)cc(-n3cnc4ccccc43)c2c(OC)c1OC
InChIInChI=1S/C19H16N2O5/c1-23-15-9-14-17(19(25-3)18(15)24-2)13(8-16(22)26-14)21-10-20-11-6-4-5-7-12(11)21/h4-10H,1-3H3
InChIKeyKYEXNKXJWZDMQC-UHFFFAOYSA-N
XLogP3.16
TPSA75.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.35
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-(benzimidazol-1-yl)-6,7,8-trimethoxyquinazoline
CID 110435786
5,6,7-trimethoxy-4-(3,4,5-trimethoxyphenyl)chromen-2-one
CID 45276907
4-(3,5-dimethoxy-4-phenylmethoxyphenyl)-5,6,7-trimethoxychromen-2-one
CID 11317561
[4-(benzimidazol-1-yl)-3-methoxyphenyl]methanamine
CID 141496623
4-(benzimidazol-1-yl)-2-methoxyaniline
CID 63676519
3-(benzimidazol-1-yl)-6-(diethylamino)chromen-2-one
CID 101369453
3-(2-methoxyphenyl)quinazolin-4-one
CID 823516
1-(2-ethylphenyl)benzimidazole
CID 22078308
5,6,7-trimethoxy-4-[3-[4-(trifluoromethyl)phenyl]phenyl]chromen-2-one
CID 6540179
N-[2-(benzimidazol-1-yl)phenyl]-4-hydroxy-3-methoxybenzamide
CID 118867964
1-[2-(benzimidazol-1-yl)-4-methoxyphenyl]-2,2-dimethylpropan-1-one
CID 163284683
3-(benzimidazol-1-yl)-4-methylaniline
CID 82512834

Frequently Asked Questions

What is the IUPAC name of 4-(benzimidazol-1-yl)-5,6,7-trimethoxychromen-2-one?
The IUPAC name of 4-(benzimidazol-1-yl)-5,6,7-trimethoxychromen-2-one (CID 102417976) is 4-(benzimidazol-1-yl)-5,6,7-trimethoxychromen-2-one.
What is the SMILES notation for 4-(benzimidazol-1-yl)-5,6,7-trimethoxychromen-2-one?
The canonical SMILES for 4-(benzimidazol-1-yl)-5,6,7-trimethoxychromen-2-one is COc1cc2oc(=O)cc(-n3cnc4ccccc43)c2c(OC)c1OC.
What is the InChIKey of 4-(benzimidazol-1-yl)-5,6,7-trimethoxychromen-2-one?
The InChIKey is KYEXNKXJWZDMQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O5/c1-23-15-9-14-17(19(25-3)18(15)24-2)13(8-16(22)26-14)21-10-20-11-6-4-5-7-12(11)21/h4-10H,1-3H3.
What are the key properties of 4-(benzimidazol-1-yl)-5,6,7-trimethoxychromen-2-one?
4-(benzimidazol-1-yl)-5,6,7-trimethoxychromen-2-one has a molecular weight of 352.35 g/mol, XLogP of 3.16, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzimidazol-1-yl)-5,6,7-trimethoxychromen-2-one is sourced from PubChem (CID 102417976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).