2-[[2,4-dichloro-3-[(2,5-dimethylpyrazol-3-yl)oxymethyl]phenyl]-hydroxymethylidene]cyclohexane-1,3-dione

C19H18Cl2N2O4 — CID 155683166

IUPAC2-[[2,4-dichloro-3-[(2,5-dimethylpyrazol-3-yl)oxymethyl]phenyl]-hydroxymethylidene]cyclohexane-1,3-dione
SMILESCc1cc(OCc2c(Cl)ccc(C(O)=C3C(=O)CCCC3=O)c2Cl)n(C)n1
InChIInChI=1S/C19H18Cl2N2O4/c1-10-8-16(23(2)22-10)27-9-12-13(20)7-6-11(18(12)21)19(26)17-14(24)4-3-5-15(17)25/h6-8,26H,3-5,9H2,1-2H3
InChIKeyCDSCSUOKSAZSJC-UHFFFAOYSA-N
MW409.27 g/mol
LogP4.21
Rot. Bonds4

About 2-[[2,4-dichloro-3-[(2,5-dimethylpyrazol-3-yl)oxymethyl]phenyl]-hydroxymethylidene]cyclohexane-1,3-dione

2-[[2,4-dichloro-3-[(2,5-dimethylpyrazol-3-yl)oxymethyl]phenyl]-hydroxymethylidene]cyclohexane-1,3-dione (PubChem CID 155683166) has the molecular formula C19H18Cl2N2O4 and a molecular weight of 409.27 g/mol. Its IUPAC name is 2-[[2,4-dichloro-3-[(2,5-dimethylpyrazol-3-yl)oxymethyl]phenyl]-hydroxymethylidene]cyclohexane-1,3-dione.

Molecular Properties

Compound Name2-[[2,4-dichloro-3-[(2,5-dimethylpyrazol-3-yl)oxymethyl]phenyl]-hydroxymethylidene]cyclohexane-1,3-dione
PubChem CID155683166
Molecular FormulaC19H18Cl2N2O4
Molecular Weight409.27 g/mol
Exact Mass408.06
IUPAC Name2-[[2,4-dichloro-3-[(2,5-dimethylpyrazol-3-yl)oxymethyl]phenyl]-hydroxymethylidene]cyclohexane-1,3-dione
SMILESCc1cc(OCc2c(Cl)ccc(C(O)=C3C(=O)CCCC3=O)c2Cl)n(C)n1
InChIInChI=1S/C19H18Cl2N2O4/c1-10-8-16(23(2)22-10)27-9-12-13(20)7-6-11(18(12)21)19(26)17-14(24)4-3-5-15(17)25/h6-8,26H,3-5,9H2,1-2H3
InChIKeyCDSCSUOKSAZSJC-UHFFFAOYSA-N
XLogP4.21
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.27
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

1-[[2,6-dichloro-3-[(2,6-dioxocyclohexylidene)-hydroxymethyl]phenyl]methyl]-3-propan-2-ylthiourea
CID 21057627
2-[2,6-dichloro-3-[(2,6-dioxocyclohexylidene)-hydroxymethyl]phenoxy]-N,N-dimethylacetamide
CID 58403523
2-[4-[2-chloro-3-[(2,5-dimethylpyrazol-3-yl)oxymethyl]-4-methylsulfanylbenzoyl]-1,3-dimethylpyrazol-5-yl]oxy-1-phenylethanone
CID 155458086
3-chloro-6-(2,5-dimethylpyrazol-3-yl)oxypyridine-2-carboxylic acid
CID 81342000
sodium;3-[5-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-3-methyl-6-oxopyridazin-1-yl]-N,N-dimethylpropanamide;hydride
CID 175313041
3-chloro-2-(chloromethyl)-6-(2,5-dimethylpyrazol-3-yl)oxypyridine
CID 81346162
benzene;(2,5-dimethylpyrazol-3-yl) acetate;ethane
CID 91380577
2-(2,5-dimethylpyrazol-3-yl)oxy-N-methyl-N-phenylacetamide
CID 86165736
2-(4-chloro-3-fluorophenoxy)-N-[3-[[2-(2,5-dimethylpyrazol-3-yl)oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]acetamide
CID 138610575
N-[[3-[(2,5-dimethylpyrazol-3-yl)oxymethyl]phenyl]methyl]ethanamine
CID 81346176
8-[(2,6-dichloro-3-pyrrolidin-1-ylsulfonylphenyl)methoxy]-2,4-dimethylquinoline
CID 141160203
2-[4-[(2,5-dimethylpyrazol-3-yl)oxymethyl]phenyl]-N-ethylethanamine
CID 105351178

Frequently Asked Questions

What is the IUPAC name of 2-[[2,4-dichloro-3-[(2,5-dimethylpyrazol-3-yl)oxymethyl]phenyl]-hydroxymethylidene]cyclohexane-1,3-dione?
The IUPAC name of 2-[[2,4-dichloro-3-[(2,5-dimethylpyrazol-3-yl)oxymethyl]phenyl]-hydroxymethylidene]cyclohexane-1,3-dione (CID 155683166) is 2-[[2,4-dichloro-3-[(2,5-dimethylpyrazol-3-yl)oxymethyl]phenyl]-hydroxymethylidene]cyclohexane-1,3-dione.
What is the SMILES notation for 2-[[2,4-dichloro-3-[(2,5-dimethylpyrazol-3-yl)oxymethyl]phenyl]-hydroxymethylidene]cyclohexane-1,3-dione?
The canonical SMILES for 2-[[2,4-dichloro-3-[(2,5-dimethylpyrazol-3-yl)oxymethyl]phenyl]-hydroxymethylidene]cyclohexane-1,3-dione is Cc1cc(OCc2c(Cl)ccc(C(O)=C3C(=O)CCCC3=O)c2Cl)n(C)n1.
What is the InChIKey of 2-[[2,4-dichloro-3-[(2,5-dimethylpyrazol-3-yl)oxymethyl]phenyl]-hydroxymethylidene]cyclohexane-1,3-dione?
The InChIKey is CDSCSUOKSAZSJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl2N2O4/c1-10-8-16(23(2)22-10)27-9-12-13(20)7-6-11(18(12)21)19(26)17-14(24)4-3-5-15(17)25/h6-8,26H,3-5,9H2,1-2H3.
What are the key properties of 2-[[2,4-dichloro-3-[(2,5-dimethylpyrazol-3-yl)oxymethyl]phenyl]-hydroxymethylidene]cyclohexane-1,3-dione?
2-[[2,4-dichloro-3-[(2,5-dimethylpyrazol-3-yl)oxymethyl]phenyl]-hydroxymethylidene]cyclohexane-1,3-dione has a molecular weight of 409.27 g/mol, XLogP of 4.21, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2,4-dichloro-3-[(2,5-dimethylpyrazol-3-yl)oxymethyl]phenyl]-hydroxymethylidene]cyclohexane-1,3-dione is sourced from PubChem (CID 155683166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).