methyl (E)-3-[3-[acetyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]-5-fluorophenyl]prop-2-enoate

C27H27FN2O3 — CID 138657691

IUPACmethyl (E)-3-[3-[acetyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]-5-fluorophenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cc(F)cc(N(Cc2ccc(-c3ccc(N(C)C)cc3)cc2)C(C)=O)c1
InChIInChI=1S/C27H27FN2O3/c1-19(31)30(26-16-21(15-24(28)17-26)7-14-27(32)33-4)18-20-5-8-22(9-6-20)23-10-12-25(13-11-23)29(2)3/h5-17H,18H2,1-4H3/b14-7+
InChIKeyQULCQMUKTAUVBI-VGOFMYFVSA-N
MW446.52 g/mol
LogP5.30
Rot. Bonds7

About methyl (E)-3-[3-[acetyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]-5-fluorophenyl]prop-2-enoate

methyl (E)-3-[3-[acetyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]-5-fluorophenyl]prop-2-enoate (PubChem CID 138657691) has the molecular formula C27H27FN2O3 and a molecular weight of 446.52 g/mol. Its IUPAC name is methyl (E)-3-[3-[acetyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]-5-fluorophenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[3-[acetyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]-5-fluorophenyl]prop-2-enoate
PubChem CID138657691
Molecular FormulaC27H27FN2O3
Molecular Weight446.52 g/mol
Exact Mass446.20
IUPAC Namemethyl (E)-3-[3-[acetyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]-5-fluorophenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cc(F)cc(N(Cc2ccc(-c3ccc(N(C)C)cc3)cc2)C(C)=O)c1
InChIInChI=1S/C27H27FN2O3/c1-19(31)30(26-16-21(15-24(28)17-26)7-14-27(32)33-4)18-20-5-8-22(9-6-20)23-10-12-25(13-11-23)29(2)3/h5-17H,18H2,1-4H3/b14-7+
InChIKeyQULCQMUKTAUVBI-VGOFMYFVSA-N
XLogP5.30
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.52
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (E)-3-[3-[acetyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]-5-fluorophenyl]prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (E)-3-[3-[[(1R,4S)-bicyclo[2.2.1]heptane-2-carbonyl]-[deuterio-[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]-5-fluorophenyl]prop-2-enoate
CID 126652917
methyl 3-[5-[benzoyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]-3-pyridinyl]prop-2-enoate
CID 123143457
methyl (E)-3-[3-[[4-[4-(dimethylamino)phenyl]phenyl]methyl-(4-methylsulfonylcyclohexanecarbonyl)amino]phenyl]prop-2-enoate
CID 126717146
methyl (E)-3-[3-[(4-aminocyclohexanecarbonyl)-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoate
CID 135310506
methyl (E)-3-[3-[[4-[4-(dimethylamino)phenyl]phenyl]methyl-(4-oxocyclohexanecarbonyl)amino]phenyl]prop-2-enoate
CID 126717027
methyl (E)-3-[3-[[(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]-[(S)-deuterio-[4-[4-(dimethylamino)phenyl]-2-fluorophenyl]methyl]amino]-5-fluorophenyl]prop-2-enoate;methyl (E)-3-[3-[[(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]-[(R)-deuterio-[4-[4-(dimethylamino)phenyl]-2-fluorophenyl]methyl]amino]-5-fluorophenyl]prop-2-enoate;methyl (E)-3-[3-[[(1R,2R,4S)-bicyclo[2.2.1]heptane-2-carbonyl]-[(S)-deuterio-[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]-5-fluorophenyl]prop-2-enoate;methyl (E)-3-[3-[[(1R,2R,4S)-bicyclo[2.2.1]heptane-2-carbonyl]-[(R)-deuterio-[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]-5-fluorophenyl]prop-2-enoate;methyl (E)-3-[3-[[(1R,2S,4S)-bicyclo[2.2.1]heptane-2-carbonyl]-[(S)-deuterio-[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]-5-fluorophenyl]prop-2-enoate;methyl (E)-3-[3-[[(1R,2S,4S)-bicyclo[2.2.1]heptane-2-carbonyl]-[(R)-deuterio-[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]-5-fluorophenyl]prop-2-enoate
CID 162243518
methyl (E)-3-[3-[methyl-[[4-[4-(methylamino)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoate
CID 145157219
methyl (E)-3-[3-[[(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]-[(R)-deuterio-[4-[4-(dimethylamino)phenyl]-2-fluorophenyl]methyl]amino]-5-fluorophenyl]prop-2-enoate
CID 126652933
methyl (E)-3-[3-[[4-[4-(dimethylamino)phenyl]phenyl]methyl-(1,4-dioxane-2-carbonyl)amino]phenyl]prop-2-enoate
CID 140902101
methyl 3-[4-(3,5-difluorophenyl)phenyl]prop-2-enoate
CID 77236379
methyl (E)-3-[3-[[4-(3-chloro-4-fluorophenyl)phenyl]methyl-(2-methylpropanoyl)amino]phenyl]prop-2-enoate
CID 11113376
methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[4-(hydroxymethyl)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoate
CID 126717139

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[3-[acetyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]-5-fluorophenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[3-[acetyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]-5-fluorophenyl]prop-2-enoate (CID 138657691) is methyl (E)-3-[3-[acetyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]-5-fluorophenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[3-[acetyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]-5-fluorophenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[3-[acetyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]-5-fluorophenyl]prop-2-enoate is COC(=O)/C=C/c1cc(F)cc(N(Cc2ccc(-c3ccc(N(C)C)cc3)cc2)C(C)=O)c1.
What is the InChIKey of methyl (E)-3-[3-[acetyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]-5-fluorophenyl]prop-2-enoate?
The InChIKey is QULCQMUKTAUVBI-VGOFMYFVSA-N. The full InChI is InChI=1S/C27H27FN2O3/c1-19(31)30(26-16-21(15-24(28)17-26)7-14-27(32)33-4)18-20-5-8-22(9-6-20)23-10-12-25(13-11-23)29(2)3/h5-17H,18H2,1-4H3/b14-7+.
What are the key properties of methyl (E)-3-[3-[acetyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]-5-fluorophenyl]prop-2-enoate?
methyl (E)-3-[3-[acetyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]-5-fluorophenyl]prop-2-enoate has a molecular weight of 446.52 g/mol, XLogP of 5.30, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[3-[acetyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]-5-fluorophenyl]prop-2-enoate is sourced from PubChem (CID 138657691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).