(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 4-phenylsulfanylbutanoate

C22H20O4S — CID 22831096

IUPAC(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 4-phenylsulfanylbutanoate
SMILESO=C(CCCSc1ccccc1)Oc1ccc2c3c(c(=O)oc2c1)CCC3
InChIInChI=1S/C22H20O4S/c23-21(10-5-13-27-16-6-2-1-3-7-16)25-15-11-12-18-17-8-4-9-19(17)22(24)26-20(18)14-15/h1-3,6-7,11-12,14H,4-5,8-10,13H2
InChIKeyNFLGJYSVHVARSV-UHFFFAOYSA-N
MW380.47 g/mol
LogP4.76
Rot. Bonds6

About (4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 4-phenylsulfanylbutanoate

(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 4-phenylsulfanylbutanoate (PubChem CID 22831096) has the molecular formula C22H20O4S and a molecular weight of 380.47 g/mol. Its IUPAC name is (4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 4-phenylsulfanylbutanoate.

Molecular Properties

Compound Name(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 4-phenylsulfanylbutanoate
PubChem CID22831096
Molecular FormulaC22H20O4S
Molecular Weight380.47 g/mol
Exact Mass380.11
IUPAC Name(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 4-phenylsulfanylbutanoate
SMILESO=C(CCCSc1ccccc1)Oc1ccc2c3c(c(=O)oc2c1)CCC3
InChIInChI=1S/C22H20O4S/c23-21(10-5-13-27-16-6-2-1-3-7-16)25-15-11-12-18-17-8-4-9-19(17)22(24)26-20(18)14-15/h1-3,6-7,11-12,14H,4-5,8-10,13H2
InChIKeyNFLGJYSVHVARSV-UHFFFAOYSA-N
XLogP4.76
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

naphthalen-2-yl 2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetate
CID 7926793
(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 16561146
dibenzofuran-2-yl 4-phenylsulfanylbutanoate
CID 5205509
(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) acetate
CID 764192
4-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]butanoic acid
CID 20991440
(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) (E)-3-phenylprop-2-enoate
CID 815535
(2S)-2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]-2-phenylacetic acid
CID 705666
(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 3-(4-butoxy-3-ethoxyphenyl)propanoate
CID 2071888
(2S)-2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]-2-phenylacetic acid
CID 2277257
(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 2-oxochromene-3-carboxylate
CID 19170323
(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) cyclopentanecarboxylate
CID 18266819
(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 2-[methyl(thiophen-2-ylsulfonyl)amino]acetate
CID 16558604

Frequently Asked Questions

What is the IUPAC name of (4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 4-phenylsulfanylbutanoate?
The IUPAC name of (4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 4-phenylsulfanylbutanoate (CID 22831096) is (4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 4-phenylsulfanylbutanoate.
What is the SMILES notation for (4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 4-phenylsulfanylbutanoate?
The canonical SMILES for (4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 4-phenylsulfanylbutanoate is O=C(CCCSc1ccccc1)Oc1ccc2c3c(c(=O)oc2c1)CCC3.
What is the InChIKey of (4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 4-phenylsulfanylbutanoate?
The InChIKey is NFLGJYSVHVARSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20O4S/c23-21(10-5-13-27-16-6-2-1-3-7-16)25-15-11-12-18-17-8-4-9-19(17)22(24)26-20(18)14-15/h1-3,6-7,11-12,14H,4-5,8-10,13H2.
What are the key properties of (4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 4-phenylsulfanylbutanoate?
(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 4-phenylsulfanylbutanoate has a molecular weight of 380.47 g/mol, XLogP of 4.76, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 4-phenylsulfanylbutanoate is sourced from PubChem (CID 22831096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).