(7-methyl-2-oxochromen-4-yl)methyl 2-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]benzoate

C29H22O6S — CID 4690964

IUPAC(7-methyl-2-oxochromen-4-yl)methyl 2-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]benzoate
SMILESCc1ccc2c(COC(=O)c3ccccc3SCc3cc(=O)oc4cc(C)ccc34)cc(=O)oc2c1
InChIInChI=1S/C29H22O6S/c1-17-7-9-21-19(13-27(30)34-24(21)11-17)15-33-29(32)23-5-3-4-6-26(23)36-16-20-14-28(31)35-25-12-18(2)8-10-22(20)25/h3-14H,15-16H2,1-2H3
InChIKeySORRODDTZDRDME-UHFFFAOYSA-N
MW498.56 g/mol
LogP6.17
Rot. Bonds6

About (7-methyl-2-oxochromen-4-yl)methyl 2-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]benzoate

(7-methyl-2-oxochromen-4-yl)methyl 2-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]benzoate (PubChem CID 4690964) has the molecular formula C29H22O6S and a molecular weight of 498.56 g/mol. Its IUPAC name is (7-methyl-2-oxochromen-4-yl)methyl 2-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]benzoate.

Molecular Properties

Compound Name(7-methyl-2-oxochromen-4-yl)methyl 2-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]benzoate
PubChem CID4690964
Molecular FormulaC29H22O6S
Molecular Weight498.56 g/mol
Exact Mass498.11
IUPAC Name(7-methyl-2-oxochromen-4-yl)methyl 2-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]benzoate
SMILESCc1ccc2c(COC(=O)c3ccccc3SCc3cc(=O)oc4cc(C)ccc34)cc(=O)oc2c1
InChIInChI=1S/C29H22O6S/c1-17-7-9-21-19(13-27(30)34-24(21)11-17)15-33-29(32)23-5-3-4-6-26(23)36-16-20-14-28(31)35-25-12-18(2)8-10-22(20)25/h3-14H,15-16H2,1-2H3
InChIKeySORRODDTZDRDME-UHFFFAOYSA-N
XLogP6.17
TPSA86.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.56
LogP ≤ 56.17
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

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CID 2629840
4-[(2-fluorophenyl)sulfanylmethyl]-7-methylchromen-2-one
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(7-methoxy-2-oxochromen-4-yl)methyl 2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzoate
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(7-methyl-2-oxochromen-4-yl)methyl 2,3,4,5,6-pentamethylbenzoate
CID 7235435
(7-methyl-2-oxochromen-4-yl)methyl 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
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(7-methyl-2-oxochromen-4-yl)methyl 2-ethoxypyridine-3-carboxylate
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(7-methyl-2-oxochromen-4-yl)methyl 2-amino-4-fluorobenzoate
CID 27997956
(7-methyl-2-oxochromen-4-yl)methyl 1-oxidopyridin-1-ium-4-carboxylate
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4-[(2-acetylphenoxy)methyl]-7-methylchromen-2-one
CID 7859252

Frequently Asked Questions

What is the IUPAC name of (7-methyl-2-oxochromen-4-yl)methyl 2-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]benzoate?
The IUPAC name of (7-methyl-2-oxochromen-4-yl)methyl 2-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]benzoate (CID 4690964) is (7-methyl-2-oxochromen-4-yl)methyl 2-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]benzoate.
What is the SMILES notation for (7-methyl-2-oxochromen-4-yl)methyl 2-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]benzoate?
The canonical SMILES for (7-methyl-2-oxochromen-4-yl)methyl 2-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]benzoate is Cc1ccc2c(COC(=O)c3ccccc3SCc3cc(=O)oc4cc(C)ccc34)cc(=O)oc2c1.
What is the InChIKey of (7-methyl-2-oxochromen-4-yl)methyl 2-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]benzoate?
The InChIKey is SORRODDTZDRDME-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22O6S/c1-17-7-9-21-19(13-27(30)34-24(21)11-17)15-33-29(32)23-5-3-4-6-26(23)36-16-20-14-28(31)35-25-12-18(2)8-10-22(20)25/h3-14H,15-16H2,1-2H3.
What are the key properties of (7-methyl-2-oxochromen-4-yl)methyl 2-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]benzoate?
(7-methyl-2-oxochromen-4-yl)methyl 2-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]benzoate has a molecular weight of 498.56 g/mol, XLogP of 6.17, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methyl-2-oxochromen-4-yl)methyl 2-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]benzoate is sourced from PubChem (CID 4690964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).