2-[2-[1-(4-chlorophenyl)-4-(4-methoxyphenyl)imidazol-2-yl]sulfanylacetyl]benzo[f]chromen-3-one

C31H21ClN2O4S — CID 139228767

IUPAC2-[2-[1-(4-chlorophenyl)-4-(4-methoxyphenyl)imidazol-2-yl]sulfanylacetyl]benzo[f]chromen-3-one
SMILESCOc1ccc(-c2cn(-c3ccc(Cl)cc3)c(SCC(=O)c3cc4c(ccc5ccccc54)oc3=O)n2)cc1
InChIInChI=1S/C31H21ClN2O4S/c1-37-23-13-6-20(7-14-23)27-17-34(22-11-9-21(32)10-12-22)31(33-27)39-18-28(35)26-16-25-24-5-3-2-4-19(24)8-15-29(25)38-30(26)36/h2-17H,18H2,1H3
InChIKeyDQCGGABHYIEMIL-UHFFFAOYSA-N
MW553.04 g/mol
LogP7.44
Rot. Bonds7

About 2-[2-[1-(4-chlorophenyl)-4-(4-methoxyphenyl)imidazol-2-yl]sulfanylacetyl]benzo[f]chromen-3-one

2-[2-[1-(4-chlorophenyl)-4-(4-methoxyphenyl)imidazol-2-yl]sulfanylacetyl]benzo[f]chromen-3-one (PubChem CID 139228767) has the molecular formula C31H21ClN2O4S and a molecular weight of 553.04 g/mol. Its IUPAC name is 2-[2-[1-(4-chlorophenyl)-4-(4-methoxyphenyl)imidazol-2-yl]sulfanylacetyl]benzo[f]chromen-3-one.

Molecular Properties

Compound Name2-[2-[1-(4-chlorophenyl)-4-(4-methoxyphenyl)imidazol-2-yl]sulfanylacetyl]benzo[f]chromen-3-one
PubChem CID139228767
Molecular FormulaC31H21ClN2O4S
Molecular Weight553.04 g/mol
Exact Mass552.09
IUPAC Name2-[2-[1-(4-chlorophenyl)-4-(4-methoxyphenyl)imidazol-2-yl]sulfanylacetyl]benzo[f]chromen-3-one
SMILESCOc1ccc(-c2cn(-c3ccc(Cl)cc3)c(SCC(=O)c3cc4c(ccc5ccccc54)oc3=O)n2)cc1
InChIInChI=1S/C31H21ClN2O4S/c1-37-23-13-6-20(7-14-23)27-17-34(22-11-9-21(32)10-12-22)31(33-27)39-18-28(35)26-16-25-24-5-3-2-4-19(24)8-15-29(25)38-30(26)36/h2-17H,18H2,1H3
InChIKeyDQCGGABHYIEMIL-UHFFFAOYSA-N
XLogP7.44
TPSA74.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.04
LogP ≤ 57.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-(4-chlorophenyl)-4-(4-methoxyphenyl)imidazol-2-yl]sulfanylacetyl]benzo[f]chromen-3-one?
The IUPAC name of 2-[2-[1-(4-chlorophenyl)-4-(4-methoxyphenyl)imidazol-2-yl]sulfanylacetyl]benzo[f]chromen-3-one (CID 139228767) is 2-[2-[1-(4-chlorophenyl)-4-(4-methoxyphenyl)imidazol-2-yl]sulfanylacetyl]benzo[f]chromen-3-one.
What is the SMILES notation for 2-[2-[1-(4-chlorophenyl)-4-(4-methoxyphenyl)imidazol-2-yl]sulfanylacetyl]benzo[f]chromen-3-one?
The canonical SMILES for 2-[2-[1-(4-chlorophenyl)-4-(4-methoxyphenyl)imidazol-2-yl]sulfanylacetyl]benzo[f]chromen-3-one is COc1ccc(-c2cn(-c3ccc(Cl)cc3)c(SCC(=O)c3cc4c(ccc5ccccc54)oc3=O)n2)cc1.
What is the InChIKey of 2-[2-[1-(4-chlorophenyl)-4-(4-methoxyphenyl)imidazol-2-yl]sulfanylacetyl]benzo[f]chromen-3-one?
The InChIKey is DQCGGABHYIEMIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H21ClN2O4S/c1-37-23-13-6-20(7-14-23)27-17-34(22-11-9-21(32)10-12-22)31(33-27)39-18-28(35)26-16-25-24-5-3-2-4-19(24)8-15-29(25)38-30(26)36/h2-17H,18H2,1H3.
What are the key properties of 2-[2-[1-(4-chlorophenyl)-4-(4-methoxyphenyl)imidazol-2-yl]sulfanylacetyl]benzo[f]chromen-3-one?
2-[2-[1-(4-chlorophenyl)-4-(4-methoxyphenyl)imidazol-2-yl]sulfanylacetyl]benzo[f]chromen-3-one has a molecular weight of 553.04 g/mol, XLogP of 7.44, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[1-(4-chlorophenyl)-4-(4-methoxyphenyl)imidazol-2-yl]sulfanylacetyl]benzo[f]chromen-3-one is sourced from PubChem (CID 139228767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).