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

C36H23ClN2O3S — CID 139228769

IUPAC2-[2-[1-(4-chlorophenyl)-4-(4-phenylphenyl)imidazol-2-yl]sulfanylacetyl]benzo[f]chromen-3-one
SMILESO=C(CSc1nc(-c2ccc(-c3ccccc3)cc2)cn1-c1ccc(Cl)cc1)c1cc2c(ccc3ccccc32)oc1=O
InChIInChI=1S/C36H23ClN2O3S/c37-27-15-17-28(18-16-27)39-21-32(26-12-10-24(11-13-26)23-6-2-1-3-7-23)38-36(39)43-22-33(40)31-20-30-29-9-5-4-8-25(29)14-19-34(30)42-35(31)41/h1-21H,22H2
InChIKeyZYJUJOFKMXJHNW-UHFFFAOYSA-N
MW599.11 g/mol
LogP9.09
Rot. Bonds7

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

2-[2-[1-(4-chlorophenyl)-4-(4-phenylphenyl)imidazol-2-yl]sulfanylacetyl]benzo[f]chromen-3-one (PubChem CID 139228769) has the molecular formula C36H23ClN2O3S and a molecular weight of 599.11 g/mol. Its IUPAC name is 2-[2-[1-(4-chlorophenyl)-4-(4-phenylphenyl)imidazol-2-yl]sulfanylacetyl]benzo[f]chromen-3-one.

Molecular Properties

Compound Name2-[2-[1-(4-chlorophenyl)-4-(4-phenylphenyl)imidazol-2-yl]sulfanylacetyl]benzo[f]chromen-3-one
PubChem CID139228769
Molecular FormulaC36H23ClN2O3S
Molecular Weight599.11 g/mol
Exact Mass598.11
IUPAC Name2-[2-[1-(4-chlorophenyl)-4-(4-phenylphenyl)imidazol-2-yl]sulfanylacetyl]benzo[f]chromen-3-one
SMILESO=C(CSc1nc(-c2ccc(-c3ccccc3)cc2)cn1-c1ccc(Cl)cc1)c1cc2c(ccc3ccccc32)oc1=O
InChIInChI=1S/C36H23ClN2O3S/c37-27-15-17-28(18-16-27)39-21-32(26-12-10-24(11-13-26)23-6-2-1-3-7-23)38-36(39)43-22-33(40)31-20-30-29-9-5-4-8-25(29)14-19-34(30)42-35(31)41/h1-21H,22H2
InChIKeyZYJUJOFKMXJHNW-UHFFFAOYSA-N
XLogP9.09
TPSA65.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.11
LogP ≤ 59.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-phenylphenyl)imidazol-2-yl]sulfanylacetyl]benzo[f]chromen-3-one?
The IUPAC name of 2-[2-[1-(4-chlorophenyl)-4-(4-phenylphenyl)imidazol-2-yl]sulfanylacetyl]benzo[f]chromen-3-one (CID 139228769) is 2-[2-[1-(4-chlorophenyl)-4-(4-phenylphenyl)imidazol-2-yl]sulfanylacetyl]benzo[f]chromen-3-one.
What is the SMILES notation for 2-[2-[1-(4-chlorophenyl)-4-(4-phenylphenyl)imidazol-2-yl]sulfanylacetyl]benzo[f]chromen-3-one?
The canonical SMILES for 2-[2-[1-(4-chlorophenyl)-4-(4-phenylphenyl)imidazol-2-yl]sulfanylacetyl]benzo[f]chromen-3-one is O=C(CSc1nc(-c2ccc(-c3ccccc3)cc2)cn1-c1ccc(Cl)cc1)c1cc2c(ccc3ccccc32)oc1=O.
What is the InChIKey of 2-[2-[1-(4-chlorophenyl)-4-(4-phenylphenyl)imidazol-2-yl]sulfanylacetyl]benzo[f]chromen-3-one?
The InChIKey is ZYJUJOFKMXJHNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H23ClN2O3S/c37-27-15-17-28(18-16-27)39-21-32(26-12-10-24(11-13-26)23-6-2-1-3-7-23)38-36(39)43-22-33(40)31-20-30-29-9-5-4-8-25(29)14-19-34(30)42-35(31)41/h1-21H,22H2.
What are the key properties of 2-[2-[1-(4-chlorophenyl)-4-(4-phenylphenyl)imidazol-2-yl]sulfanylacetyl]benzo[f]chromen-3-one?
2-[2-[1-(4-chlorophenyl)-4-(4-phenylphenyl)imidazol-2-yl]sulfanylacetyl]benzo[f]chromen-3-one has a molecular weight of 599.11 g/mol, XLogP of 9.09, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[1-(4-chlorophenyl)-4-(4-phenylphenyl)imidazol-2-yl]sulfanylacetyl]benzo[f]chromen-3-one is sourced from PubChem (CID 139228769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).