methyl (E)-3-[3-[[4-(3,5-dichlorophenyl)phenyl]methyl-(propan-2-ylcarbamoyl)amino]phenyl]prop-2-enoate

C27H26Cl2N2O3 — CID 11733764

IUPACmethyl (E)-3-[3-[[4-(3,5-dichlorophenyl)phenyl]methyl-(propan-2-ylcarbamoyl)amino]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cccc(N(Cc2ccc(-c3cc(Cl)cc(Cl)c3)cc2)C(=O)NC(C)C)c1
InChIInChI=1S/C27H26Cl2N2O3/c1-18(2)30-27(33)31(25-6-4-5-19(13-25)9-12-26(32)34-3)17-20-7-10-21(11-8-20)22-14-23(28)16-24(29)15-22/h4-16,18H,17H2,1-3H3,(H,30,33)/b12-9+
InChIKeyJXTIDQVKNQXJPM-FMIVXFBMSA-N
MW497.42 g/mol
LogP6.97
Rot. Bonds7

About methyl (E)-3-[3-[[4-(3,5-dichlorophenyl)phenyl]methyl-(propan-2-ylcarbamoyl)amino]phenyl]prop-2-enoate

methyl (E)-3-[3-[[4-(3,5-dichlorophenyl)phenyl]methyl-(propan-2-ylcarbamoyl)amino]phenyl]prop-2-enoate (PubChem CID 11733764) has the molecular formula C27H26Cl2N2O3 and a molecular weight of 497.42 g/mol. Its IUPAC name is methyl (E)-3-[3-[[4-(3,5-dichlorophenyl)phenyl]methyl-(propan-2-ylcarbamoyl)amino]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[3-[[4-(3,5-dichlorophenyl)phenyl]methyl-(propan-2-ylcarbamoyl)amino]phenyl]prop-2-enoate
PubChem CID11733764
Molecular FormulaC27H26Cl2N2O3
Molecular Weight497.42 g/mol
Exact Mass496.13
IUPAC Namemethyl (E)-3-[3-[[4-(3,5-dichlorophenyl)phenyl]methyl-(propan-2-ylcarbamoyl)amino]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cccc(N(Cc2ccc(-c3cc(Cl)cc(Cl)c3)cc2)C(=O)NC(C)C)c1
InChIInChI=1S/C27H26Cl2N2O3/c1-18(2)30-27(33)31(25-6-4-5-19(13-25)9-12-26(32)34-3)17-20-7-10-21(11-8-20)22-14-23(28)16-24(29)15-22/h4-16,18H,17H2,1-3H3,(H,30,33)/b12-9+
InChIKeyJXTIDQVKNQXJPM-FMIVXFBMSA-N
XLogP6.97
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.42
LogP ≤ 56.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (E)-3-[3-[[4-(3-methylphenyl)phenyl]methyl-(propan-2-ylcarbamoyl)amino]phenyl]prop-2-enoate
CID 11762020
methyl (E)-3-[3-[[4-[(E)-2-phenylethenyl]phenyl]methyl-(propan-2-ylcarbamoyl)amino]phenyl]prop-2-enoate
CID 11048716
methyl (E)-3-[3-[[4-[(E)-2-(2,6-dichlorophenyl)ethenyl]phenyl]methyl-(propan-2-ylcarbamoyl)amino]phenyl]prop-2-enoate
CID 11049649
methyl (E)-3-[3-[[4-(1,3-benzodioxol-5-yl)phenyl]methyl-(propan-2-ylcarbamoyl)amino]phenyl]prop-2-enoate
CID 10874384
methyl (E)-3-[3-[[4-(3-chloro-4-fluorophenyl)phenyl]methyl-(2-methylpropanoyl)amino]phenyl]prop-2-enoate
CID 11113376
methyl (E)-3-[3-[[4-(4-chlorophenyl)phenyl]methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate
CID 126717157
methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[4-(hydroxymethyl)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoate
CID 126717139
methyl (E)-3-[3-[[4-[4-(dimethylamino)phenyl]phenyl]methyl-(4-oxocyclohexanecarbonyl)amino]phenyl]prop-2-enoate
CID 126717027
ethane;methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[4-(methylamino)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoate;hydrate
CID 145278111
methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(4-pyrrolidin-1-ylphenyl)phenyl]methyl]amino]phenyl]prop-2-enoate
CID 126717084
methyl (E)-3-[3-[methyl-[[4-[4-(methylamino)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoate
CID 145157219
methyl (E)-3-[3-[(4-aminocyclohexanecarbonyl)-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoate
CID 135310506

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[3-[[4-(3,5-dichlorophenyl)phenyl]methyl-(propan-2-ylcarbamoyl)amino]phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[3-[[4-(3,5-dichlorophenyl)phenyl]methyl-(propan-2-ylcarbamoyl)amino]phenyl]prop-2-enoate (CID 11733764) is methyl (E)-3-[3-[[4-(3,5-dichlorophenyl)phenyl]methyl-(propan-2-ylcarbamoyl)amino]phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[3-[[4-(3,5-dichlorophenyl)phenyl]methyl-(propan-2-ylcarbamoyl)amino]phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[3-[[4-(3,5-dichlorophenyl)phenyl]methyl-(propan-2-ylcarbamoyl)amino]phenyl]prop-2-enoate is COC(=O)/C=C/c1cccc(N(Cc2ccc(-c3cc(Cl)cc(Cl)c3)cc2)C(=O)NC(C)C)c1.
What is the InChIKey of methyl (E)-3-[3-[[4-(3,5-dichlorophenyl)phenyl]methyl-(propan-2-ylcarbamoyl)amino]phenyl]prop-2-enoate?
The InChIKey is JXTIDQVKNQXJPM-FMIVXFBMSA-N. The full InChI is InChI=1S/C27H26Cl2N2O3/c1-18(2)30-27(33)31(25-6-4-5-19(13-25)9-12-26(32)34-3)17-20-7-10-21(11-8-20)22-14-23(28)16-24(29)15-22/h4-16,18H,17H2,1-3H3,(H,30,33)/b12-9+.
What are the key properties of methyl (E)-3-[3-[[4-(3,5-dichlorophenyl)phenyl]methyl-(propan-2-ylcarbamoyl)amino]phenyl]prop-2-enoate?
methyl (E)-3-[3-[[4-(3,5-dichlorophenyl)phenyl]methyl-(propan-2-ylcarbamoyl)amino]phenyl]prop-2-enoate has a molecular weight of 497.42 g/mol, XLogP of 6.97, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[3-[[4-(3,5-dichlorophenyl)phenyl]methyl-(propan-2-ylcarbamoyl)amino]phenyl]prop-2-enoate is sourced from PubChem (CID 11733764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).