(2S,5'R)-N'-acetyl-7-chloro-4-(difluoromethoxy)-1'-methoxy-5'-methyl-3,3'-dioxospiro[1-benzofuran-2,6'-cyclohexene]-6-carbohydrazide

C19H17ClF2N2O7 — CID 142550521

IUPAC(2S,5'R)-N'-acetyl-7-chloro-4-(difluoromethoxy)-1'-methoxy-5'-methyl-3,3'-dioxospiro[1-benzofuran-2,6'-cyclohexene]-6-carbohydrazide
SMILESCOC1=CC(=O)C[C@@H](C)[C@]12Oc1c(Cl)c(C(=O)NNC(C)=O)cc(OC(F)F)c1C2=O
InChIInChI=1S/C19H17ClF2N2O7/c1-7-4-9(26)5-12(29-3)19(7)16(27)13-11(30-18(21)22)6-10(14(20)15(13)31-19)17(28)24-23-8(2)25/h5-7,18H,4H2,1-3H3,(H,23,25)(H,24,28)/t7-,19+/m1/s1
InChIKeyVQUFWUKECMYOOS-XJZHNMMOSA-N
MW458.80 g/mol
LogP2.18
Rot. Bonds4

About (2S,5'R)-N'-acetyl-7-chloro-4-(difluoromethoxy)-1'-methoxy-5'-methyl-3,3'-dioxospiro[1-benzofuran-2,6'-cyclohexene]-6-carbohydrazide

(2S,5'R)-N'-acetyl-7-chloro-4-(difluoromethoxy)-1'-methoxy-5'-methyl-3,3'-dioxospiro[1-benzofuran-2,6'-cyclohexene]-6-carbohydrazide (PubChem CID 142550521) has the molecular formula C19H17ClF2N2O7 and a molecular weight of 458.80 g/mol. Its IUPAC name is (2S,5'R)-N'-acetyl-7-chloro-4-(difluoromethoxy)-1'-methoxy-5'-methyl-3,3'-dioxospiro[1-benzofuran-2,6'-cyclohexene]-6-carbohydrazide.

Molecular Properties

Compound Name(2S,5'R)-N'-acetyl-7-chloro-4-(difluoromethoxy)-1'-methoxy-5'-methyl-3,3'-dioxospiro[1-benzofuran-2,6'-cyclohexene]-6-carbohydrazide
PubChem CID142550521
Molecular FormulaC19H17ClF2N2O7
Molecular Weight458.80 g/mol
Exact Mass458.07
IUPAC Name(2S,5'R)-N'-acetyl-7-chloro-4-(difluoromethoxy)-1'-methoxy-5'-methyl-3,3'-dioxospiro[1-benzofuran-2,6'-cyclohexene]-6-carbohydrazide
SMILESCOC1=CC(=O)C[C@@H](C)[C@]12Oc1c(Cl)c(C(=O)NNC(C)=O)cc(OC(F)F)c1C2=O
InChIInChI=1S/C19H17ClF2N2O7/c1-7-4-9(26)5-12(29-3)19(7)16(27)13-11(30-18(21)22)6-10(14(20)15(13)31-19)17(28)24-23-8(2)25/h5-7,18H,4H2,1-3H3,(H,23,25)(H,24,28)/t7-,19+/m1/s1
InChIKeyVQUFWUKECMYOOS-XJZHNMMOSA-N
XLogP2.18
TPSA120.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.80
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(Z)-(1-amino-2-hydroxy-2-methylpropylidene)amino] (2S,5'R)-7-chloro-1',4-dimethoxy-5'-methyl-3,3'-dioxospiro[1-benzofuran-2,6'-cyclohexene]-6-carboxylate
CID 142550517
7-bromo-3',4,6-trimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione
CID 162888056
N-[(E)-(7-chloro-3',4,6-trimethoxy-5'-methyl-3-oxospiro[1-benzofuran-2,4'-cyclohex-2-ene]-1'-ylidene)amino]acetamide
CID 134090297
[(2S,5'R)-7-chloro-6-(2-hydroxyethoxy)-1'-methoxy-5'-methyl-3,3'-dioxospiro[1-benzofuran-2,6'-cyclohexene]-4-yl] hypoiodite
CID 137467368
(2S,5'R)-7-chloro-3',4-dimethoxy-6-(5-methoxypyrazin-2-yl)-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione
CID 154593890
(2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3'-pentoxyspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione
CID 25171427
(2S,5'R)-3'-amino-7-chloro-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione
CID 118254070
7-chloro-3'-[2-(difluoromethoxy)anilino]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione
CID 162879916
7-chloro-4,6-dimethoxy-5'-methyl-3'-pyrrolidin-1-ylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione
CID 633724
(2S,5'R)-7-chloro-3'-[(2-iodophenyl)methoxy]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione
CID 46843963
(2S,3'E,5'R)-7-chloro-3'-(dimethylhydrazinylidene)-1',4,6-trimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohexene]-3-one
CID 25171848
(2S,5'R)-7-chloro-3'-[2-(3,5-dichlorophenyl)hydrazinyl]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione
CID 118254211

Frequently Asked Questions

What is the IUPAC name of (2S,5'R)-N'-acetyl-7-chloro-4-(difluoromethoxy)-1'-methoxy-5'-methyl-3,3'-dioxospiro[1-benzofuran-2,6'-cyclohexene]-6-carbohydrazide?
The IUPAC name of (2S,5'R)-N'-acetyl-7-chloro-4-(difluoromethoxy)-1'-methoxy-5'-methyl-3,3'-dioxospiro[1-benzofuran-2,6'-cyclohexene]-6-carbohydrazide (CID 142550521) is (2S,5'R)-N'-acetyl-7-chloro-4-(difluoromethoxy)-1'-methoxy-5'-methyl-3,3'-dioxospiro[1-benzofuran-2,6'-cyclohexene]-6-carbohydrazide.
What is the SMILES notation for (2S,5'R)-N'-acetyl-7-chloro-4-(difluoromethoxy)-1'-methoxy-5'-methyl-3,3'-dioxospiro[1-benzofuran-2,6'-cyclohexene]-6-carbohydrazide?
The canonical SMILES for (2S,5'R)-N'-acetyl-7-chloro-4-(difluoromethoxy)-1'-methoxy-5'-methyl-3,3'-dioxospiro[1-benzofuran-2,6'-cyclohexene]-6-carbohydrazide is COC1=CC(=O)C[C@@H](C)[C@]12Oc1c(Cl)c(C(=O)NNC(C)=O)cc(OC(F)F)c1C2=O.
What is the InChIKey of (2S,5'R)-N'-acetyl-7-chloro-4-(difluoromethoxy)-1'-methoxy-5'-methyl-3,3'-dioxospiro[1-benzofuran-2,6'-cyclohexene]-6-carbohydrazide?
The InChIKey is VQUFWUKECMYOOS-XJZHNMMOSA-N. The full InChI is InChI=1S/C19H17ClF2N2O7/c1-7-4-9(26)5-12(29-3)19(7)16(27)13-11(30-18(21)22)6-10(14(20)15(13)31-19)17(28)24-23-8(2)25/h5-7,18H,4H2,1-3H3,(H,23,25)(H,24,28)/t7-,19+/m1/s1.
What are the key properties of (2S,5'R)-N'-acetyl-7-chloro-4-(difluoromethoxy)-1'-methoxy-5'-methyl-3,3'-dioxospiro[1-benzofuran-2,6'-cyclohexene]-6-carbohydrazide?
(2S,5'R)-N'-acetyl-7-chloro-4-(difluoromethoxy)-1'-methoxy-5'-methyl-3,3'-dioxospiro[1-benzofuran-2,6'-cyclohexene]-6-carbohydrazide has a molecular weight of 458.80 g/mol, XLogP of 2.18, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5'R)-N'-acetyl-7-chloro-4-(difluoromethoxy)-1'-methoxy-5'-methyl-3,3'-dioxospiro[1-benzofuran-2,6'-cyclohexene]-6-carbohydrazide is sourced from PubChem (CID 142550521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).