methyl 3-[3-[[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chlorophenyl]methyl]-5-chloro-2-methylimidazol-4-yl]prop-2-enoate

C25H31Cl2N3O6 — CID 90958428

IUPACmethyl 3-[3-[[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chlorophenyl]methyl]-5-chloro-2-methylimidazol-4-yl]prop-2-enoate
SMILESCOC(=O)C=Cc1c(Cl)nc(C)n1Cc1ccc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc1Cl
InChIInChI=1S/C25H31Cl2N3O6/c1-15-28-21(27)19(11-12-20(31)34-8)29(15)14-16-9-10-17(13-18(16)26)30(22(32)35-24(2,3)4)23(33)36-25(5,6)7/h9-13H,14H2,1-8H3
InChIKeyVXPPRTPOBOZFOE-UHFFFAOYSA-N
MW540.44 g/mol
LogP6.41
Rot. Bonds5

About methyl 3-[3-[[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chlorophenyl]methyl]-5-chloro-2-methylimidazol-4-yl]prop-2-enoate

methyl 3-[3-[[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chlorophenyl]methyl]-5-chloro-2-methylimidazol-4-yl]prop-2-enoate (PubChem CID 90958428) has the molecular formula C25H31Cl2N3O6 and a molecular weight of 540.44 g/mol. Its IUPAC name is methyl 3-[3-[[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chlorophenyl]methyl]-5-chloro-2-methylimidazol-4-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-[3-[[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chlorophenyl]methyl]-5-chloro-2-methylimidazol-4-yl]prop-2-enoate
PubChem CID90958428
Molecular FormulaC25H31Cl2N3O6
Molecular Weight540.44 g/mol
Exact Mass539.16
IUPAC Namemethyl 3-[3-[[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chlorophenyl]methyl]-5-chloro-2-methylimidazol-4-yl]prop-2-enoate
SMILESCOC(=O)C=Cc1c(Cl)nc(C)n1Cc1ccc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc1Cl
InChIInChI=1S/C25H31Cl2N3O6/c1-15-28-21(27)19(11-12-20(31)34-8)29(15)14-16-9-10-17(13-18(16)26)30(22(32)35-24(2,3)4)23(33)36-25(5,6)7/h9-13H,14H2,1-8H3
InChIKeyVXPPRTPOBOZFOE-UHFFFAOYSA-N
XLogP6.41
TPSA99.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.44
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[3-[(4-bromo-2-chlorophenyl)methyl]-5-chloro-2-methylimidazol-4-yl]prop-2-enoate
CID 90753546
methyl (E)-3-[5-chloro-3-[(2-chloro-4-phenylphenyl)methyl]-2-methylimidazol-4-yl]prop-2-enoate
CID 148919324
methyl 3-[5-chloro-3-[[2-chloro-4-(furan-2-yl)phenyl]methyl]-2-methylimidazol-4-yl]prop-2-enoate
CID 91175850
methyl 3-[5-chloro-3-[(2-chloro-4-iodophenyl)methyl]-2-ethylimidazol-4-yl]prop-2-enoate
CID 90859698
methyl 3-[3-[(2-chloro-4-pentoxyphenyl)methyl]-5-ethyl-2-methylimidazol-4-yl]prop-2-enoate
CID 91327949
(E)-3-[5-chloro-3-[(2-chloro-4-methylsulfanylphenyl)methyl]-2-methylimidazol-4-yl]prop-2-enoic acid
CID 22058667
methyl 3-[5-chloro-3-[[2-chloro-4-(2-phenylethynyl)phenyl]methyl]-2-ethylimidazol-4-yl]prop-2-enoate
CID 91486520
3-[5-chloro-3-[[2-chloro-4-(furan-2-yl)phenyl]methyl]-2-methylimidazol-4-yl]prop-2-enoic acid
CID 69355134
tert-butyl N-[3-chloro-4-[[2-methyl-5-(pentylsulfonylcarbamoyl)imidazo[4,5-b]pyridin-3-yl]methyl]phenyl]-N-methylcarbamate
CID 22484977
methyl (E)-3-[2-butyl-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[(2-chlorophenyl)methyl]imidazol-4-yl]prop-2-enoate
CID 86747096
ethyl (E)-3-[5-chloro-3-[(2-chloro-4-pentoxyphenyl)methyl]-2-methylimidazol-4-yl]-2-methylprop-2-enoate
CID 148546275
5-chloro-3-[[2-chloro-4-(cyclopentylmethoxy)phenyl]methyl]-2-methylimidazole-4-carbaldehyde
CID 22058601

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chlorophenyl]methyl]-5-chloro-2-methylimidazol-4-yl]prop-2-enoate?
The IUPAC name of methyl 3-[3-[[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chlorophenyl]methyl]-5-chloro-2-methylimidazol-4-yl]prop-2-enoate (CID 90958428) is methyl 3-[3-[[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chlorophenyl]methyl]-5-chloro-2-methylimidazol-4-yl]prop-2-enoate.
What is the SMILES notation for methyl 3-[3-[[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chlorophenyl]methyl]-5-chloro-2-methylimidazol-4-yl]prop-2-enoate?
The canonical SMILES for methyl 3-[3-[[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chlorophenyl]methyl]-5-chloro-2-methylimidazol-4-yl]prop-2-enoate is COC(=O)C=Cc1c(Cl)nc(C)n1Cc1ccc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc1Cl.
What is the InChIKey of methyl 3-[3-[[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chlorophenyl]methyl]-5-chloro-2-methylimidazol-4-yl]prop-2-enoate?
The InChIKey is VXPPRTPOBOZFOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31Cl2N3O6/c1-15-28-21(27)19(11-12-20(31)34-8)29(15)14-16-9-10-17(13-18(16)26)30(22(32)35-24(2,3)4)23(33)36-25(5,6)7/h9-13H,14H2,1-8H3.
What are the key properties of methyl 3-[3-[[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chlorophenyl]methyl]-5-chloro-2-methylimidazol-4-yl]prop-2-enoate?
methyl 3-[3-[[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chlorophenyl]methyl]-5-chloro-2-methylimidazol-4-yl]prop-2-enoate has a molecular weight of 540.44 g/mol, XLogP of 6.41, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chlorophenyl]methyl]-5-chloro-2-methylimidazol-4-yl]prop-2-enoate is sourced from PubChem (CID 90958428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).