2-[3-(4-chlorophenyl)-5-methyl-7-oxofuro[3,2-g]chromen-6-yl]-N'-(4-methoxyphenyl)sulfonylacetohydrazide

C27H21ClN2O7S — CID 163360040

IUPAC2-[3-(4-chlorophenyl)-5-methyl-7-oxofuro[3,2-g]chromen-6-yl]-N'-(4-methoxyphenyl)sulfonylacetohydrazide
SMILESCOc1ccc(S(=O)(=O)NNC(=O)Cc2c(C)c3cc4c(-c5ccc(Cl)cc5)coc4cc3oc2=O)cc1
InChIInChI=1S/C27H21ClN2O7S/c1-15-20-11-22-23(16-3-5-17(28)6-4-16)14-36-24(22)13-25(20)37-27(32)21(15)12-26(31)29-30-38(33,34)19-9-7-18(35-2)8-10-19/h3-11,13-14,30H,12H2,1-2H3,(H,29,31)
InChIKeyCNFIROVTYAXTFR-UHFFFAOYSA-N
MW552.99 g/mol
LogP4.73
Rot. Bonds7

About 2-[3-(4-chlorophenyl)-5-methyl-7-oxofuro[3,2-g]chromen-6-yl]-N'-(4-methoxyphenyl)sulfonylacetohydrazide

2-[3-(4-chlorophenyl)-5-methyl-7-oxofuro[3,2-g]chromen-6-yl]-N'-(4-methoxyphenyl)sulfonylacetohydrazide (PubChem CID 163360040) has the molecular formula C27H21ClN2O7S and a molecular weight of 552.99 g/mol. Its IUPAC name is 2-[3-(4-chlorophenyl)-5-methyl-7-oxofuro[3,2-g]chromen-6-yl]-N'-(4-methoxyphenyl)sulfonylacetohydrazide.

Molecular Properties

Compound Name2-[3-(4-chlorophenyl)-5-methyl-7-oxofuro[3,2-g]chromen-6-yl]-N'-(4-methoxyphenyl)sulfonylacetohydrazide
PubChem CID163360040
Molecular FormulaC27H21ClN2O7S
Molecular Weight552.99 g/mol
Exact Mass552.08
IUPAC Name2-[3-(4-chlorophenyl)-5-methyl-7-oxofuro[3,2-g]chromen-6-yl]-N'-(4-methoxyphenyl)sulfonylacetohydrazide
SMILESCOc1ccc(S(=O)(=O)NNC(=O)Cc2c(C)c3cc4c(-c5ccc(Cl)cc5)coc4cc3oc2=O)cc1
InChIInChI=1S/C27H21ClN2O7S/c1-15-20-11-22-23(16-3-5-17(28)6-4-16)14-36-24(22)13-25(20)37-27(32)21(15)12-26(31)29-30-38(33,34)19-9-7-18(35-2)8-10-19/h3-11,13-14,30H,12H2,1-2H3,(H,29,31)
InChIKeyCNFIROVTYAXTFR-UHFFFAOYSA-N
XLogP4.73
TPSA127.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.99
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(4-chlorophenyl)-5-methyl-7-oxofuro[3,2-g]chromen-6-yl]-N-(2-methoxyethyl)acetamide
CID 4974497
2-[3-(4-chlorophenyl)-5-methyl-7-oxofuro[3,2-g]chromen-6-yl]-N-(3-hydroxypropyl)acetamide
CID 4870282
2-[3-(4-fluorophenyl)-5-methyl-7-oxofuro[3,2-g]chromen-6-yl]-N-propan-2-ylacetamide
CID 4900801
N-(3-methoxypropyl)-2-(5-methyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)acetamide
CID 4967700
2-[3-(4-chlorophenyl)-5-methyl-7-oxofuro[3,2-g]chromen-6-yl]-N-(pyridin-3-ylmethylcarbamothioyl)acetamide
CID 163360014
2-[3-(4-fluorophenyl)-5-methyl-7-oxofuro[3,2-g]chromen-6-yl]-N-(3-hydroxypropyl)acetamide
CID 4973000
4-methyl-2-[[2-(5-methyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)acetyl]amino]pentanoic acid
CID 3362840
(2R)-2-[[2-[3-(4-fluorophenyl)-5-methyl-7-oxofuro[3,2-g]chromen-6-yl]acetyl]amino]-2-phenylacetic acid
CID 6352026
3-(4-methoxyphenyl)-5-methylfuro[3,2-g]chromen-7-one
CID 707742
methyl 5-methyl-7-oxo-3-phenylfuro[3,2-g]chromene-6-carboxylate
CID 122573425
N-[3-(dimethylamino)propyl]-2-(5-methyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)acetamide
CID 4869285
(2,5-dioxopyrrolidin-1-yl) 2-[3-(4-bromophenyl)-5-methyl-7-oxofuro[3,2-g]chromen-6-yl]acetate
CID 122576690

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chlorophenyl)-5-methyl-7-oxofuro[3,2-g]chromen-6-yl]-N'-(4-methoxyphenyl)sulfonylacetohydrazide?
The IUPAC name of 2-[3-(4-chlorophenyl)-5-methyl-7-oxofuro[3,2-g]chromen-6-yl]-N'-(4-methoxyphenyl)sulfonylacetohydrazide (CID 163360040) is 2-[3-(4-chlorophenyl)-5-methyl-7-oxofuro[3,2-g]chromen-6-yl]-N'-(4-methoxyphenyl)sulfonylacetohydrazide.
What is the SMILES notation for 2-[3-(4-chlorophenyl)-5-methyl-7-oxofuro[3,2-g]chromen-6-yl]-N'-(4-methoxyphenyl)sulfonylacetohydrazide?
The canonical SMILES for 2-[3-(4-chlorophenyl)-5-methyl-7-oxofuro[3,2-g]chromen-6-yl]-N'-(4-methoxyphenyl)sulfonylacetohydrazide is COc1ccc(S(=O)(=O)NNC(=O)Cc2c(C)c3cc4c(-c5ccc(Cl)cc5)coc4cc3oc2=O)cc1.
What is the InChIKey of 2-[3-(4-chlorophenyl)-5-methyl-7-oxofuro[3,2-g]chromen-6-yl]-N'-(4-methoxyphenyl)sulfonylacetohydrazide?
The InChIKey is CNFIROVTYAXTFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClN2O7S/c1-15-20-11-22-23(16-3-5-17(28)6-4-16)14-36-24(22)13-25(20)37-27(32)21(15)12-26(31)29-30-38(33,34)19-9-7-18(35-2)8-10-19/h3-11,13-14,30H,12H2,1-2H3,(H,29,31).
What are the key properties of 2-[3-(4-chlorophenyl)-5-methyl-7-oxofuro[3,2-g]chromen-6-yl]-N'-(4-methoxyphenyl)sulfonylacetohydrazide?
2-[3-(4-chlorophenyl)-5-methyl-7-oxofuro[3,2-g]chromen-6-yl]-N'-(4-methoxyphenyl)sulfonylacetohydrazide has a molecular weight of 552.99 g/mol, XLogP of 4.73, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-chlorophenyl)-5-methyl-7-oxofuro[3,2-g]chromen-6-yl]-N'-(4-methoxyphenyl)sulfonylacetohydrazide is sourced from PubChem (CID 163360040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).