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

C24H31ClN2O4 — CID 153326926

IUPACmethyl (E)-2-[2-[[5-chloro-4-methyl-1-[(4-methylcyclohexyl)methyl]pyrazol-3-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate
SMILESCO/C=C(/C(=O)OC)c1ccccc1COc1nn(CC2CCC(C)CC2)c(Cl)c1C
InChIInChI=1S/C24H31ClN2O4/c1-16-9-11-18(12-10-16)13-27-22(25)17(2)23(26-27)31-14-19-7-5-6-8-20(19)21(15-29-3)24(28)30-4/h5-8,15-16,18H,9-14H2,1-4H3/b21-15+
InChIKeyVHRCLRMVZSBCOD-RCCKNPSSSA-N
MW446.98 g/mol
LogP5.41
Rot. Bonds8

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

methyl (E)-2-[2-[[5-chloro-4-methyl-1-[(4-methylcyclohexyl)methyl]pyrazol-3-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate (PubChem CID 153326926) has the molecular formula C24H31ClN2O4 and a molecular weight of 446.98 g/mol. Its IUPAC name is methyl (E)-2-[2-[[5-chloro-4-methyl-1-[(4-methylcyclohexyl)methyl]pyrazol-3-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-[2-[[5-chloro-4-methyl-1-[(4-methylcyclohexyl)methyl]pyrazol-3-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate
PubChem CID153326926
Molecular FormulaC24H31ClN2O4
Molecular Weight446.98 g/mol
Exact Mass446.20
IUPAC Namemethyl (E)-2-[2-[[5-chloro-4-methyl-1-[(4-methylcyclohexyl)methyl]pyrazol-3-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate
SMILESCO/C=C(/C(=O)OC)c1ccccc1COc1nn(CC2CCC(C)CC2)c(Cl)c1C
InChIInChI=1S/C24H31ClN2O4/c1-16-9-11-18(12-10-16)13-27-22(25)17(2)23(26-27)31-14-19-7-5-6-8-20(19)21(15-29-3)24(28)30-4/h5-8,15-16,18H,9-14H2,1-4H3/b21-15+
InChIKeyVHRCLRMVZSBCOD-RCCKNPSSSA-N
XLogP5.41
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.98
LogP ≤ 55.41
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-4-methyl-1-(3-methylbutyl)pyrazol-3-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate
CID 153326981
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-[[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 2-[2-[(3,5-dichloro-4-ethoxyphenoxy)methyl]phenyl]-3-methoxyprop-2-enoate
CID 90835082
methyl (E)-2-[2-[(4-cyclohexylphenoxy)methyl]phenyl]-3-methoxyprop-2-enoate
CID 143156878
methyl (E)-2-[2-[[2-(2,4-dichloroanilino)-5-methyl-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate
CID 71655074
methyl (E)-2-[2-[[5-bromo-1-(2-morpholin-4-yl-2-oxoethyl)-4-(trifluoromethyl)pyrazol-3-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate
CID 153326963
methyl (E)-2-[2-[[5-bromo-1-(2-ethylhexyl)-4-(trifluoromethyl)pyrazol-3-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate
CID 149472338
methyl (E)-2-[2-[[4-[bis(cyclopropylmethyl)amino]-3-(trifluoromethyl)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate
CID 59532492
methyl 2-[2-[[5-ethyl-2-(trifluoromethyl)-1,3-thiazol-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate
CID 85340354

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-[2-[[5-chloro-4-methyl-1-[(4-methylcyclohexyl)methyl]pyrazol-3-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate?
The IUPAC name of methyl (E)-2-[2-[[5-chloro-4-methyl-1-[(4-methylcyclohexyl)methyl]pyrazol-3-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate (CID 153326926) is methyl (E)-2-[2-[[5-chloro-4-methyl-1-[(4-methylcyclohexyl)methyl]pyrazol-3-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate.
What is the SMILES notation for methyl (E)-2-[2-[[5-chloro-4-methyl-1-[(4-methylcyclohexyl)methyl]pyrazol-3-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate?
The canonical SMILES for methyl (E)-2-[2-[[5-chloro-4-methyl-1-[(4-methylcyclohexyl)methyl]pyrazol-3-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate is CO/C=C(/C(=O)OC)c1ccccc1COc1nn(CC2CCC(C)CC2)c(Cl)c1C.
What is the InChIKey of methyl (E)-2-[2-[[5-chloro-4-methyl-1-[(4-methylcyclohexyl)methyl]pyrazol-3-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate?
The InChIKey is VHRCLRMVZSBCOD-RCCKNPSSSA-N. The full InChI is InChI=1S/C24H31ClN2O4/c1-16-9-11-18(12-10-16)13-27-22(25)17(2)23(26-27)31-14-19-7-5-6-8-20(19)21(15-29-3)24(28)30-4/h5-8,15-16,18H,9-14H2,1-4H3/b21-15+.
What are the key properties of methyl (E)-2-[2-[[5-chloro-4-methyl-1-[(4-methylcyclohexyl)methyl]pyrazol-3-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate?
methyl (E)-2-[2-[[5-chloro-4-methyl-1-[(4-methylcyclohexyl)methyl]pyrazol-3-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate has a molecular weight of 446.98 g/mol, XLogP of 5.41, 8 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-[(4-methylcyclohexyl)methyl]pyrazol-3-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate is sourced from PubChem (CID 153326926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).