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

C29H30N2O3 — CID 11048716

IUPACmethyl (E)-3-[3-[[4-[(E)-2-phenylethenyl]phenyl]methyl-(propan-2-ylcarbamoyl)amino]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cccc(N(Cc2ccc(/C=C/c3ccccc3)cc2)C(=O)NC(C)C)c1
InChIInChI=1S/C29H30N2O3/c1-22(2)30-29(33)31(27-11-7-10-25(20-27)18-19-28(32)34-3)21-26-16-14-24(15-17-26)13-12-23-8-5-4-6-9-23/h4-20,22H,21H2,1-3H3,(H,30,33)/b13-12+,19-18+
InChIKeyPYKYRRDDPWJGRR-JXNIZTFNSA-N
MW454.57 g/mol
LogP6.17
Rot. Bonds8

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

methyl (E)-3-[3-[[4-[(E)-2-phenylethenyl]phenyl]methyl-(propan-2-ylcarbamoyl)amino]phenyl]prop-2-enoate (PubChem CID 11048716) has the molecular formula C29H30N2O3 and a molecular weight of 454.57 g/mol. Its IUPAC name is methyl (E)-3-[3-[[4-[(E)-2-phenylethenyl]phenyl]methyl-(propan-2-ylcarbamoyl)amino]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[3-[[4-[(E)-2-phenylethenyl]phenyl]methyl-(propan-2-ylcarbamoyl)amino]phenyl]prop-2-enoate
PubChem CID11048716
Molecular FormulaC29H30N2O3
Molecular Weight454.57 g/mol
Exact Mass454.23
IUPAC Namemethyl (E)-3-[3-[[4-[(E)-2-phenylethenyl]phenyl]methyl-(propan-2-ylcarbamoyl)amino]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cccc(N(Cc2ccc(/C=C/c3ccccc3)cc2)C(=O)NC(C)C)c1
InChIInChI=1S/C29H30N2O3/c1-22(2)30-29(33)31(27-11-7-10-25(20-27)18-19-28(32)34-3)21-26-16-14-24(15-17-26)13-12-23-8-5-4-6-9-23/h4-20,22H,21H2,1-3H3,(H,30,33)/b13-12+,19-18+
InChIKeyPYKYRRDDPWJGRR-JXNIZTFNSA-N
XLogP6.17
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.57
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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-(3-methylphenyl)phenyl]methyl-(propan-2-ylcarbamoyl)amino]phenyl]prop-2-enoate
CID 11762020
methyl (E)-3-[3-[[4-(3,5-dichlorophenyl)phenyl]methyl-(propan-2-ylcarbamoyl)amino]phenyl]prop-2-enoate
CID 11733764
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-[2-methylpropanoyl-[2-[4-[(E)-2-phenylethenyl]phenyl]ethyl]amino]phenyl]prop-2-enoate
CID 142899243
tert-butyl (E)-3-[4-[[N-(cyclohexanecarbonyl)-3-[(E)-3-methoxy-3-oxoprop-1-enyl]anilino]methyl]phenyl]prop-2-enoate
CID 10228969
methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[(E)-2-(2,6-difluorophenyl)ethenyl]phenyl]methyl]amino]phenyl]prop-2-enoate
CID 10951379
methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]phenyl]methyl]amino]phenyl]prop-2-enoate
CID 11731307
methyl 3-[4-(2-phenylethenyl)phenyl]prop-2-enoate
CID 622059
methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[4-(hydroxymethyl)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoate
CID 126717139
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

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[3-[[4-[(E)-2-phenylethenyl]phenyl]methyl-(propan-2-ylcarbamoyl)amino]phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[3-[[4-[(E)-2-phenylethenyl]phenyl]methyl-(propan-2-ylcarbamoyl)amino]phenyl]prop-2-enoate (CID 11048716) is methyl (E)-3-[3-[[4-[(E)-2-phenylethenyl]phenyl]methyl-(propan-2-ylcarbamoyl)amino]phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[3-[[4-[(E)-2-phenylethenyl]phenyl]methyl-(propan-2-ylcarbamoyl)amino]phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[3-[[4-[(E)-2-phenylethenyl]phenyl]methyl-(propan-2-ylcarbamoyl)amino]phenyl]prop-2-enoate is COC(=O)/C=C/c1cccc(N(Cc2ccc(/C=C/c3ccccc3)cc2)C(=O)NC(C)C)c1.
What is the InChIKey of methyl (E)-3-[3-[[4-[(E)-2-phenylethenyl]phenyl]methyl-(propan-2-ylcarbamoyl)amino]phenyl]prop-2-enoate?
The InChIKey is PYKYRRDDPWJGRR-JXNIZTFNSA-N. The full InChI is InChI=1S/C29H30N2O3/c1-22(2)30-29(33)31(27-11-7-10-25(20-27)18-19-28(32)34-3)21-26-16-14-24(15-17-26)13-12-23-8-5-4-6-9-23/h4-20,22H,21H2,1-3H3,(H,30,33)/b13-12+,19-18+.
What are the key properties of methyl (E)-3-[3-[[4-[(E)-2-phenylethenyl]phenyl]methyl-(propan-2-ylcarbamoyl)amino]phenyl]prop-2-enoate?
methyl (E)-3-[3-[[4-[(E)-2-phenylethenyl]phenyl]methyl-(propan-2-ylcarbamoyl)amino]phenyl]prop-2-enoate has a molecular weight of 454.57 g/mol, XLogP of 6.17, 8 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-[(E)-2-phenylethenyl]phenyl]methyl-(propan-2-ylcarbamoyl)amino]phenyl]prop-2-enoate is sourced from PubChem (CID 11048716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).