3-[[2-(4-chlorophenyl)sulfanylphenyl]-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one

C31H19ClO6S — CID 59746877

IUPAC3-[[2-(4-chlorophenyl)sulfanylphenyl]-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one
SMILESO=c1oc2ccccc2c(O)c1C(c1ccccc1Sc1ccc(Cl)cc1)c1c(O)c2ccccc2oc1=O
InChIInChI=1S/C31H19ClO6S/c32-17-13-15-18(16-14-17)39-24-12-6-3-9-21(24)25(26-28(33)19-7-1-4-10-22(19)37-30(26)35)27-29(34)20-8-2-5-11-23(20)38-31(27)36/h1-16,25,33-34H
InChIKeyNZGKSNDPZCHLSQ-UHFFFAOYSA-N
MW555.01 g/mol
LogP7.30
Rot. Bonds5

About 3-[[2-(4-chlorophenyl)sulfanylphenyl]-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one

3-[[2-(4-chlorophenyl)sulfanylphenyl]-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one (PubChem CID 59746877) has the molecular formula C31H19ClO6S and a molecular weight of 555.01 g/mol. Its IUPAC name is 3-[[2-(4-chlorophenyl)sulfanylphenyl]-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one.

Molecular Properties

Compound Name3-[[2-(4-chlorophenyl)sulfanylphenyl]-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one
PubChem CID59746877
Molecular FormulaC31H19ClO6S
Molecular Weight555.01 g/mol
Exact Mass554.06
IUPAC Name3-[[2-(4-chlorophenyl)sulfanylphenyl]-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one
SMILESO=c1oc2ccccc2c(O)c1C(c1ccccc1Sc1ccc(Cl)cc1)c1c(O)c2ccccc2oc1=O
InChIInChI=1S/C31H19ClO6S/c32-17-13-15-18(16-14-17)39-24-12-6-3-9-21(24)25(26-28(33)19-7-1-4-10-22(19)37-30(26)35)27-29(34)20-8-2-5-11-23(20)38-31(27)36/h1-16,25,33-34H
InChIKeyNZGKSNDPZCHLSQ-UHFFFAOYSA-N
XLogP7.30
TPSA100.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.01
LogP ≤ 57.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-chlorophenyl)sulfanylphenyl]-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one?
The IUPAC name of 3-[[2-(4-chlorophenyl)sulfanylphenyl]-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one (CID 59746877) is 3-[[2-(4-chlorophenyl)sulfanylphenyl]-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one.
What is the SMILES notation for 3-[[2-(4-chlorophenyl)sulfanylphenyl]-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one?
The canonical SMILES for 3-[[2-(4-chlorophenyl)sulfanylphenyl]-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one is O=c1oc2ccccc2c(O)c1C(c1ccccc1Sc1ccc(Cl)cc1)c1c(O)c2ccccc2oc1=O.
What is the InChIKey of 3-[[2-(4-chlorophenyl)sulfanylphenyl]-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one?
The InChIKey is NZGKSNDPZCHLSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H19ClO6S/c32-17-13-15-18(16-14-17)39-24-12-6-3-9-21(24)25(26-28(33)19-7-1-4-10-22(19)37-30(26)35)27-29(34)20-8-2-5-11-23(20)38-31(27)36/h1-16,25,33-34H.
What are the key properties of 3-[[2-(4-chlorophenyl)sulfanylphenyl]-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one?
3-[[2-(4-chlorophenyl)sulfanylphenyl]-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one has a molecular weight of 555.01 g/mol, XLogP of 7.30, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-chlorophenyl)sulfanylphenyl]-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one is sourced from PubChem (CID 59746877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).