2-chloroacetaldehyde;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(4-hydroxy-4,7,7-trimethyl-5,6-dihydro-1-benzofuran-2-yl)sulfonyl]urea;5-methylcyclohexane-1,3-dione;6-methyl-6,7-dihydro-5H-1-benzofuran-4-one

C42H53ClN2O10S — CID 167613231

IUPAC2-chloroacetaldehyde;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(4-hydroxy-4,7,7-trimethyl-5,6-dihydro-1-benzofuran-2-yl)sulfonyl]urea;5-methylcyclohexane-1,3-dione;6-methyl-6,7-dihydro-5H-1-benzofuran-4-one
SMILESCC1(C)CCC(C)(O)c2cc(S(=O)(=O)NC(=O)Nc3c4c(cc5c3CCC5)CCC4)oc21.CC1CC(=O)CC(=O)C1.CC1CC(=O)c2ccoc2C1.O=CCCl
InChIInChI=1S/C24H30N2O5S.C9H10O2.C7H10O2.C2H3ClO/c1-23(2)10-11-24(3,28)18-13-19(31-21(18)23)32(29,30)26-22(27)25-20-16-8-4-6-14(16)12-15-7-5-9-17(15)20;1-6-4-8(10)7-2-3-11-9(7)5-6;1-5-2-6(8)4-7(9)3-5;3-1-2-4/h12-13,28H,4-11H2,1-3H3,(H2,25,26,27);2-3,6H,4-5H2,1H3;5H,2-4H2,1H3;2H,1H2
InChIKeyLJBFWBCYSKMBSK-UHFFFAOYSA-N
MW813.41 g/mol
LogP7.46
Rot. Bonds4

About 2-chloroacetaldehyde;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(4-hydroxy-4,7,7-trimethyl-5,6-dihydro-1-benzofuran-2-yl)sulfonyl]urea;5-methylcyclohexane-1,3-dione;6-methyl-6,7-dihydro-5H-1-benzofuran-4-one

2-chloroacetaldehyde;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(4-hydroxy-4,7,7-trimethyl-5,6-dihydro-1-benzofuran-2-yl)sulfonyl]urea;5-methylcyclohexane-1,3-dione;6-methyl-6,7-dihydro-5H-1-benzofuran-4-one (PubChem CID 167613231) has the molecular formula C42H53ClN2O10S and a molecular weight of 813.41 g/mol. Its IUPAC name is 2-chloroacetaldehyde;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(4-hydroxy-4,7,7-trimethyl-5,6-dihydro-1-benzofuran-2-yl)sulfonyl]urea;5-methylcyclohexane-1,3-dione;6-methyl-6,7-dihydro-5H-1-benzofuran-4-one.

Molecular Properties

Compound Name2-chloroacetaldehyde;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(4-hydroxy-4,7,7-trimethyl-5,6-dihydro-1-benzofuran-2-yl)sulfonyl]urea;5-methylcyclohexane-1,3-dione;6-methyl-6,7-dihydro-5H-1-benzofuran-4-one
PubChem CID167613231
Molecular FormulaC42H53ClN2O10S
Molecular Weight813.41 g/mol
Exact Mass812.31
IUPAC Name2-chloroacetaldehyde;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(4-hydroxy-4,7,7-trimethyl-5,6-dihydro-1-benzofuran-2-yl)sulfonyl]urea;5-methylcyclohexane-1,3-dione;6-methyl-6,7-dihydro-5H-1-benzofuran-4-one
SMILESCC1(C)CCC(C)(O)c2cc(S(=O)(=O)NC(=O)Nc3c4c(cc5c3CCC5)CCC4)oc21.CC1CC(=O)CC(=O)C1.CC1CC(=O)c2ccoc2C1.O=CCCl
InChIInChI=1S/C24H30N2O5S.C9H10O2.C7H10O2.C2H3ClO/c1-23(2)10-11-24(3,28)18-13-19(31-21(18)23)32(29,30)26-22(27)25-20-16-8-4-6-14(16)12-15-7-5-9-17(15)20;1-6-4-8(10)7-2-3-11-9(7)5-6;1-5-2-6(8)4-7(9)3-5;3-1-2-4/h12-13,28H,4-11H2,1-3H3,(H2,25,26,27);2-3,6H,4-5H2,1H3;5H,2-4H2,1H3;2H,1H2
InChIKeyLJBFWBCYSKMBSK-UHFFFAOYSA-N
XLogP7.46
TPSA190.06 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500813.41
LogP ≤ 57.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2-chloroacetaldehyde;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(4-hydroxy-4,7,7-trimethyl-5,6-dihydro-1-benzofuran-2-yl)sulfonyl]urea;5-methylcyclohexane-1,3-dione;6-methyl-6,7-dihydro-5H-1-benzofuran-4-one with MolForge

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Related Compounds

3-[2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-4-hydroxy-6,7-dihydro-5H-1-benzofuran-4-yl]propanoic acid
CID 155577963
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(4-hydroxy-6-propan-2-yl-4,5,6,7-tetrahydro-1-benzofuran-2-yl)sulfonyl]urea
CID 155578007
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(7-hydroxy-5-methyl-4,5,6,7-tetrahydro-1-benzofuran-2-yl)sulfonyl]urea
CID 166496178
1-[4-bromo-2,6-di(propan-2-yl)phenyl]-3-[(4-hydroxy-4-methyl-6,7-dihydro-5H-1-benzofuran-2-yl)sulfonyl]urea
CID 155577891
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(2-methylpyrimidin-4-yl)sulfonylurea
CID 137403435
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[4-(2-oxopropyl)pyrimidin-2-yl]sulfonylurea
CID 157113726
1-(4,6-dimethylpyrimidin-5-yl)sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 155076553
1-[2-[[cyclopropyl(methyl)amino]methyl]prop-2-enylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 155224160
1-[4-(1,1,1,3,3,3-hexadeuterio-2-hydroxypropan-2-yl)-5-methylfuran-2-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 134247768
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(4-nitrophenyl)sulfonylurea
CID 122480628
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(4-methylpiperidin-1-yl)sulfonylurea
CID 130356337
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-propan-2-yl-5-(trifluoromethyl)pyrazol-3-yl]sulfonylurea
CID 122480744

Frequently Asked Questions

What is the IUPAC name of 2-chloroacetaldehyde;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(4-hydroxy-4,7,7-trimethyl-5,6-dihydro-1-benzofuran-2-yl)sulfonyl]urea;5-methylcyclohexane-1,3-dione;6-methyl-6,7-dihydro-5H-1-benzofuran-4-one?
The IUPAC name of 2-chloroacetaldehyde;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(4-hydroxy-4,7,7-trimethyl-5,6-dihydro-1-benzofuran-2-yl)sulfonyl]urea;5-methylcyclohexane-1,3-dione;6-methyl-6,7-dihydro-5H-1-benzofuran-4-one (CID 167613231) is 2-chloroacetaldehyde;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(4-hydroxy-4,7,7-trimethyl-5,6-dihydro-1-benzofuran-2-yl)sulfonyl]urea;5-methylcyclohexane-1,3-dione;6-methyl-6,7-dihydro-5H-1-benzofuran-4-one.
What is the SMILES notation for 2-chloroacetaldehyde;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(4-hydroxy-4,7,7-trimethyl-5,6-dihydro-1-benzofuran-2-yl)sulfonyl]urea;5-methylcyclohexane-1,3-dione;6-methyl-6,7-dihydro-5H-1-benzofuran-4-one?
The canonical SMILES for 2-chloroacetaldehyde;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(4-hydroxy-4,7,7-trimethyl-5,6-dihydro-1-benzofuran-2-yl)sulfonyl]urea;5-methylcyclohexane-1,3-dione;6-methyl-6,7-dihydro-5H-1-benzofuran-4-one is CC1(C)CCC(C)(O)c2cc(S(=O)(=O)NC(=O)Nc3c4c(cc5c3CCC5)CCC4)oc21.CC1CC(=O)CC(=O)C1.CC1CC(=O)c2ccoc2C1.O=CCCl.
What is the InChIKey of 2-chloroacetaldehyde;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(4-hydroxy-4,7,7-trimethyl-5,6-dihydro-1-benzofuran-2-yl)sulfonyl]urea;5-methylcyclohexane-1,3-dione;6-methyl-6,7-dihydro-5H-1-benzofuran-4-one?
The InChIKey is LJBFWBCYSKMBSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O5S.C9H10O2.C7H10O2.C2H3ClO/c1-23(2)10-11-24(3,28)18-13-19(31-21(18)23)32(29,30)26-22(27)25-20-16-8-4-6-14(16)12-15-7-5-9-17(15)20;1-6-4-8(10)7-2-3-11-9(7)5-6;1-5-2-6(8)4-7(9)3-5;3-1-2-4/h12-13,28H,4-11H2,1-3H3,(H2,25,26,27);2-3,6H,4-5H2,1H3;5H,2-4H2,1H3;2H,1H2.
What are the key properties of 2-chloroacetaldehyde;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(4-hydroxy-4,7,7-trimethyl-5,6-dihydro-1-benzofuran-2-yl)sulfonyl]urea;5-methylcyclohexane-1,3-dione;6-methyl-6,7-dihydro-5H-1-benzofuran-4-one?
2-chloroacetaldehyde;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(4-hydroxy-4,7,7-trimethyl-5,6-dihydro-1-benzofuran-2-yl)sulfonyl]urea;5-methylcyclohexane-1,3-dione;6-methyl-6,7-dihydro-5H-1-benzofuran-4-one has a molecular weight of 813.41 g/mol, XLogP of 7.46, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloroacetaldehyde;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(4-hydroxy-4,7,7-trimethyl-5,6-dihydro-1-benzofuran-2-yl)sulfonyl]urea;5-methylcyclohexane-1,3-dione;6-methyl-6,7-dihydro-5H-1-benzofuran-4-one is sourced from PubChem (CID 167613231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).