[3-(2,4-diethylphenyl)-2-sulfanylidenechromen-7-yl]oxymethyl prop-2-enoate

C23H22O4S — CID 140898533

IUPAC[3-(2,4-diethylphenyl)-2-sulfanylidenechromen-7-yl]oxymethyl prop-2-enoate
SMILESC=CC(=O)OCOc1ccc2cc(-c3ccc(CC)cc3CC)c(=S)oc2c1
InChIInChI=1S/C23H22O4S/c1-4-15-7-10-19(16(5-2)11-15)20-12-17-8-9-18(13-21(17)27-23(20)28)25-14-26-22(24)6-3/h6-13H,3-5,14H2,1-2H3
InChIKeyRMJDYYFMUGXIOR-UHFFFAOYSA-N
MW394.49 g/mol
LogP6.02
Rot. Bonds7

About [3-(2,4-diethylphenyl)-2-sulfanylidenechromen-7-yl]oxymethyl prop-2-enoate

[3-(2,4-diethylphenyl)-2-sulfanylidenechromen-7-yl]oxymethyl prop-2-enoate (PubChem CID 140898533) has the molecular formula C23H22O4S and a molecular weight of 394.49 g/mol. Its IUPAC name is [3-(2,4-diethylphenyl)-2-sulfanylidenechromen-7-yl]oxymethyl prop-2-enoate.

Molecular Properties

Compound Name[3-(2,4-diethylphenyl)-2-sulfanylidenechromen-7-yl]oxymethyl prop-2-enoate
PubChem CID140898533
Molecular FormulaC23H22O4S
Molecular Weight394.49 g/mol
Exact Mass394.12
IUPAC Name[3-(2,4-diethylphenyl)-2-sulfanylidenechromen-7-yl]oxymethyl prop-2-enoate
SMILESC=CC(=O)OCOc1ccc2cc(-c3ccc(CC)cc3CC)c(=S)oc2c1
InChIInChI=1S/C23H22O4S/c1-4-15-7-10-19(16(5-2)11-15)20-12-17-8-9-18(13-21(17)27-23(20)28)25-14-26-22(24)6-3/h6-13H,3-5,14H2,1-2H3
InChIKeyRMJDYYFMUGXIOR-UHFFFAOYSA-N
XLogP6.02
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.49
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-(2,4-diethylphenyl)-7-(hydroxymethoxy)chromene-2-thione
CID 140898561
12-[3-(2-ethyl-4-pentylphenyl)-2-oxochromen-7-yl]oxydodecyl prop-2-enoate
CID 162487863
1,5-bis[[3-(2-ethyl-4-pentylphenyl)-2-oxochromen-7-yl]oxy]pentan-3-yloxymethyl prop-2-enoate
CID 153454794
[2-oxo-3-(2,4,6-trimethylphenyl)chromen-7-yl]oxymethyl prop-2-enoate
CID 126606432
3-(2,4-diethylphenyl)-7-hydroxychromen-2-one
CID 126606459
methane;[4-[[4-[(4-prop-2-enoyloxyphenyl)methyl]phenyl]methyl]phenoxy]methyl prop-2-enoate
CID 157445975
[3-[4-ethyl-2-(trifluoromethoxy)phenyl]-2-oxochromen-7-yl]oxymethyl prop-2-enoate;[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-7-yl]oxymethyl prop-2-enoate;tris([2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-7-yl]oxymethyl prop-2-enoate);bis([2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-7-yl]sulfanylmethyl prop-2-enoate);[2-oxo-3-[4-(trifluoromethoxy)phenyl]chromen-7-yl]oxymethyl prop-2-enoate
CID 159272392
ethane;[(E)-8-(2-oxo-3-phenylchromen-7-yl)oxyoct-4-enyl] prop-2-enoate
CID 145263388
2-[4-[7-ethyl-3-[4-(prop-2-enoyloxymethoxy)phenyl]pyren-1-yl]phenoxy]ethyl prop-2-enoate
CID 118933520
[4,4,4-trifluoro-2-[[3-(2-methyl-4-pentylphenyl)-2-oxochromen-7-yl]oxymethyl]butyl] prop-2-enoate
CID 170017671
[6-[1,7-bis[[3-(2-ethylphenyl)-2-oxochromen-7-yl]oxy]heptan-4-yloxy]-5-hydroxyhexyl] prop-2-enoate
CID 153454812
[4-(prop-2-enoyloxymethyl)phenyl] 4-[6-(prop-2-enoyloxymethoxy)naphthalen-2-yl]benzoate
CID 58471477

Frequently Asked Questions

What is the IUPAC name of [3-(2,4-diethylphenyl)-2-sulfanylidenechromen-7-yl]oxymethyl prop-2-enoate?
The IUPAC name of [3-(2,4-diethylphenyl)-2-sulfanylidenechromen-7-yl]oxymethyl prop-2-enoate (CID 140898533) is [3-(2,4-diethylphenyl)-2-sulfanylidenechromen-7-yl]oxymethyl prop-2-enoate.
What is the SMILES notation for [3-(2,4-diethylphenyl)-2-sulfanylidenechromen-7-yl]oxymethyl prop-2-enoate?
The canonical SMILES for [3-(2,4-diethylphenyl)-2-sulfanylidenechromen-7-yl]oxymethyl prop-2-enoate is C=CC(=O)OCOc1ccc2cc(-c3ccc(CC)cc3CC)c(=S)oc2c1.
What is the InChIKey of [3-(2,4-diethylphenyl)-2-sulfanylidenechromen-7-yl]oxymethyl prop-2-enoate?
The InChIKey is RMJDYYFMUGXIOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22O4S/c1-4-15-7-10-19(16(5-2)11-15)20-12-17-8-9-18(13-21(17)27-23(20)28)25-14-26-22(24)6-3/h6-13H,3-5,14H2,1-2H3.
What are the key properties of [3-(2,4-diethylphenyl)-2-sulfanylidenechromen-7-yl]oxymethyl prop-2-enoate?
[3-(2,4-diethylphenyl)-2-sulfanylidenechromen-7-yl]oxymethyl prop-2-enoate has a molecular weight of 394.49 g/mol, XLogP of 6.02, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,4-diethylphenyl)-2-sulfanylidenechromen-7-yl]oxymethyl prop-2-enoate is sourced from PubChem (CID 140898533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).