(2-oxochromen-7-yl) 2-[(2,2-dimethyl-3-phenylpropanoyl)disulfanyl]benzoate

C27H22O5S2 — CID 168849132

IUPAC(2-oxochromen-7-yl) 2-[(2,2-dimethyl-3-phenylpropanoyl)disulfanyl]benzoate
SMILESCC(C)(Cc1ccccc1)C(=O)SSc1ccccc1C(=O)Oc1ccc2ccc(=O)oc2c1
InChIInChI=1S/C27H22O5S2/c1-27(2,17-18-8-4-3-5-9-18)26(30)34-33-23-11-7-6-10-21(23)25(29)31-20-14-12-19-13-15-24(28)32-22(19)16-20/h3-16H,17H2,1-2H3
InChIKeyLWALSZMHFLGLTH-UHFFFAOYSA-N
MW490.60 g/mol
LogP6.55
Rot. Bonds7

About (2-oxochromen-7-yl) 2-[(2,2-dimethyl-3-phenylpropanoyl)disulfanyl]benzoate

(2-oxochromen-7-yl) 2-[(2,2-dimethyl-3-phenylpropanoyl)disulfanyl]benzoate (PubChem CID 168849132) has the molecular formula C27H22O5S2 and a molecular weight of 490.60 g/mol. Its IUPAC name is (2-oxochromen-7-yl) 2-[(2,2-dimethyl-3-phenylpropanoyl)disulfanyl]benzoate.

Molecular Properties

Compound Name(2-oxochromen-7-yl) 2-[(2,2-dimethyl-3-phenylpropanoyl)disulfanyl]benzoate
PubChem CID168849132
Molecular FormulaC27H22O5S2
Molecular Weight490.60 g/mol
Exact Mass490.09
IUPAC Name(2-oxochromen-7-yl) 2-[(2,2-dimethyl-3-phenylpropanoyl)disulfanyl]benzoate
SMILESCC(C)(Cc1ccccc1)C(=O)SSc1ccccc1C(=O)Oc1ccc2ccc(=O)oc2c1
InChIInChI=1S/C27H22O5S2/c1-27(2,17-18-8-4-3-5-9-18)26(30)34-33-23-11-7-6-10-21(23)25(29)31-20-14-12-19-13-15-24(28)32-22(19)16-20/h3-16H,17H2,1-2H3
InChIKeyLWALSZMHFLGLTH-UHFFFAOYSA-N
XLogP6.55
TPSA73.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.60
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2-oxochromen-7-yl) 2-chlorobenzoate
CID 964640
(2-oxochromen-7-yl) (3R)-3-phenylbutanoate
CID 7920875
(2-oxochromen-7-yl) butanoate
CID 781717
(2-oxochromen-7-yl) 2,3,3-trimethyl-2-propylpentanoate
CID 134576888
(2-oxochromen-7-yl) 2-phenyl-2-(phenylmethoxycarbonylamino)acetate
CID 3707296
(2-oxochromen-7-yl) 2-methylpropanoate
CID 10966364
(2-oxochromen-7-yl) 4-(4-butoxyphenyl)benzoate
CID 101338011
7-prop-1-ynoxychromen-2-one
CID 125495534
(2-oxochromen-7-yl) 2-ethylhexanoate
CID 71476038
ethyl (2S)-2-(2-oxochromen-7-yl)oxy-2-phenylacetate
CID 2325657
(2R)-N-benzyl-N-methyl-2-(2-oxochromen-7-yl)oxypropanamide
CID 7564420
(2-oxochromen-7-yl) 3-methoxybenzoate
CID 906993

Frequently Asked Questions

What is the IUPAC name of (2-oxochromen-7-yl) 2-[(2,2-dimethyl-3-phenylpropanoyl)disulfanyl]benzoate?
The IUPAC name of (2-oxochromen-7-yl) 2-[(2,2-dimethyl-3-phenylpropanoyl)disulfanyl]benzoate (CID 168849132) is (2-oxochromen-7-yl) 2-[(2,2-dimethyl-3-phenylpropanoyl)disulfanyl]benzoate.
What is the SMILES notation for (2-oxochromen-7-yl) 2-[(2,2-dimethyl-3-phenylpropanoyl)disulfanyl]benzoate?
The canonical SMILES for (2-oxochromen-7-yl) 2-[(2,2-dimethyl-3-phenylpropanoyl)disulfanyl]benzoate is CC(C)(Cc1ccccc1)C(=O)SSc1ccccc1C(=O)Oc1ccc2ccc(=O)oc2c1.
What is the InChIKey of (2-oxochromen-7-yl) 2-[(2,2-dimethyl-3-phenylpropanoyl)disulfanyl]benzoate?
The InChIKey is LWALSZMHFLGLTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22O5S2/c1-27(2,17-18-8-4-3-5-9-18)26(30)34-33-23-11-7-6-10-21(23)25(29)31-20-14-12-19-13-15-24(28)32-22(19)16-20/h3-16H,17H2,1-2H3.
What are the key properties of (2-oxochromen-7-yl) 2-[(2,2-dimethyl-3-phenylpropanoyl)disulfanyl]benzoate?
(2-oxochromen-7-yl) 2-[(2,2-dimethyl-3-phenylpropanoyl)disulfanyl]benzoate has a molecular weight of 490.60 g/mol, XLogP of 6.55, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxochromen-7-yl) 2-[(2,2-dimethyl-3-phenylpropanoyl)disulfanyl]benzoate is sourced from PubChem (CID 168849132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).