methyl (E)-2-[2-[[5-chloro-4-methyl-1-(3-methylbutyl)pyrazol-3-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate

C21H27ClN2O4 — CID 153326981

IUPACmethyl (E)-2-[2-[[5-chloro-4-methyl-1-(3-methylbutyl)pyrazol-3-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate
SMILESCO/C=C(/C(=O)OC)c1ccccc1COc1nn(CCC(C)C)c(Cl)c1C
InChIInChI=1S/C21H27ClN2O4/c1-14(2)10-11-24-19(22)15(3)20(23-24)28-12-16-8-6-7-9-17(16)18(13-26-4)21(25)27-5/h6-9,13-14H,10-12H2,1-5H3/b18-13+
InChIKeyGJEJSUSQAIGGOJ-QGOAFFKASA-N
MW406.91 g/mol
LogP4.63
Rot. Bonds9

About methyl (E)-2-[2-[[5-chloro-4-methyl-1-(3-methylbutyl)pyrazol-3-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate

methyl (E)-2-[2-[[5-chloro-4-methyl-1-(3-methylbutyl)pyrazol-3-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate (PubChem CID 153326981) has the molecular formula C21H27ClN2O4 and a molecular weight of 406.91 g/mol. Its IUPAC name is methyl (E)-2-[2-[[5-chloro-4-methyl-1-(3-methylbutyl)pyrazol-3-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-[2-[[5-chloro-4-methyl-1-(3-methylbutyl)pyrazol-3-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate
PubChem CID153326981
Molecular FormulaC21H27ClN2O4
Molecular Weight406.91 g/mol
Exact Mass406.17
IUPAC Namemethyl (E)-2-[2-[[5-chloro-4-methyl-1-(3-methylbutyl)pyrazol-3-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate
SMILESCO/C=C(/C(=O)OC)c1ccccc1COc1nn(CCC(C)C)c(Cl)c1C
InChIInChI=1S/C21H27ClN2O4/c1-14(2)10-11-24-19(22)15(3)20(23-24)28-12-16-8-6-7-9-17(16)18(13-26-4)21(25)27-5/h6-9,13-14H,10-12H2,1-5H3/b18-13+
InChIKeyGJEJSUSQAIGGOJ-QGOAFFKASA-N
XLogP4.63
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.91
LogP ≤ 54.63
H-Bond Donors ≤ 50
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'}

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Related Compounds

methyl (E)-2-[2-[(5-chloro-4-methyl-1-octylpyrazol-3-yl)oxymethyl]phenyl]-3-methoxyprop-2-enoate
CID 153326988
methyl (E)-2-[2-[[5-chloro-1-(2-ethylbutyl)-4-methylpyrazol-3-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate
CID 153326898
methyl (E)-2-[2-[[5-chloro-4-methyl-1-[(4-methylcyclohexyl)methyl]pyrazol-3-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate
CID 153326926
methyl (E)-2-[2-[[1-benzyl-5-bromo-4-(trifluoromethyl)pyrazol-3-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate
CID 153326914
methyl 3-methoxy-2-[2-(pyridin-2-yloxymethyl)phenyl]prop-2-enoate
CID 54017069
methyl (Z)-2-[2-[[3-(4-bromophenyl)-1-methylpyrazol-5-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate
CID 102174347
methyl (E)-2-[2-[[5-bromo-1-(2-ethylhexyl)-4-(trifluoromethyl)pyrazol-3-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate
CID 149472338
methyl (E)-3-methoxy-2-[2-[[3-(2-methoxy-5-methylphenyl)-1-methylpyrazol-5-yl]oxymethyl]phenyl]prop-2-enoate
CID 45258789
methyl (E)-2-[2-[[2-(2,4-dichloroanilino)-5-methyl-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate
CID 71655074
methyl 2-[2-[(3,5-dichloro-4-ethoxyphenoxy)methyl]phenyl]-3-methoxyprop-2-enoate
CID 90835082
methyl (Z)-2-[2-[(3-hydroxyphenoxy)methyl]phenyl]-3-methoxyprop-2-enoate
CID 14857815
methyl (E)-2-[2-[(3-hydroxyphenoxy)methyl]phenyl]-3-methoxyprop-2-enoate
CID 10925060

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-[2-[[5-chloro-4-methyl-1-(3-methylbutyl)pyrazol-3-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate?
The IUPAC name of methyl (E)-2-[2-[[5-chloro-4-methyl-1-(3-methylbutyl)pyrazol-3-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate (CID 153326981) is methyl (E)-2-[2-[[5-chloro-4-methyl-1-(3-methylbutyl)pyrazol-3-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate.
What is the SMILES notation for methyl (E)-2-[2-[[5-chloro-4-methyl-1-(3-methylbutyl)pyrazol-3-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate?
The canonical SMILES for methyl (E)-2-[2-[[5-chloro-4-methyl-1-(3-methylbutyl)pyrazol-3-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate is CO/C=C(/C(=O)OC)c1ccccc1COc1nn(CCC(C)C)c(Cl)c1C.
What is the InChIKey of methyl (E)-2-[2-[[5-chloro-4-methyl-1-(3-methylbutyl)pyrazol-3-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate?
The InChIKey is GJEJSUSQAIGGOJ-QGOAFFKASA-N. The full InChI is InChI=1S/C21H27ClN2O4/c1-14(2)10-11-24-19(22)15(3)20(23-24)28-12-16-8-6-7-9-17(16)18(13-26-4)21(25)27-5/h6-9,13-14H,10-12H2,1-5H3/b18-13+.
What are the key properties of methyl (E)-2-[2-[[5-chloro-4-methyl-1-(3-methylbutyl)pyrazol-3-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate?
methyl (E)-2-[2-[[5-chloro-4-methyl-1-(3-methylbutyl)pyrazol-3-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate has a molecular weight of 406.91 g/mol, XLogP of 4.63, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-[2-[[5-chloro-4-methyl-1-(3-methylbutyl)pyrazol-3-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate is sourced from PubChem (CID 153326981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).