methyl (E)-3-[3-fluoro-5-[[[2-fluoro-4-[3-methanimidoyl-4-(methylamino)phenyl]phenyl]-hydroxymethyl]-methylamino]phenyl]prop-2-enoate

C26H25F2N3O3 — CID 145306986

IUPACmethyl (E)-3-[3-fluoro-5-[[[2-fluoro-4-[3-methanimidoyl-4-(methylamino)phenyl]phenyl]-hydroxymethyl]-methylamino]phenyl]prop-2-enoate
SMILES[H]/N=C/c1cc(-c2ccc(C(O)N(C)c3cc(F)cc(/C=C/C(=O)OC)c3)c(F)c2)ccc1NC
InChIInChI=1S/C26H25F2N3O3/c1-30-24-8-6-17(12-19(24)15-29)18-5-7-22(23(28)13-18)26(33)31(2)21-11-16(10-20(27)14-21)4-9-25(32)34-3/h4-15,26,29-30,33H,1-3H3/b9-4+,29-15+
InChIKeyFCUPHJOZDPUSKG-WRXDWDTBSA-N
MW465.50 g/mol
LogP4.98
Rot. Bonds8

About methyl (E)-3-[3-fluoro-5-[[[2-fluoro-4-[3-methanimidoyl-4-(methylamino)phenyl]phenyl]-hydroxymethyl]-methylamino]phenyl]prop-2-enoate

methyl (E)-3-[3-fluoro-5-[[[2-fluoro-4-[3-methanimidoyl-4-(methylamino)phenyl]phenyl]-hydroxymethyl]-methylamino]phenyl]prop-2-enoate (PubChem CID 145306986) has the molecular formula C26H25F2N3O3 and a molecular weight of 465.50 g/mol. Its IUPAC name is methyl (E)-3-[3-fluoro-5-[[[2-fluoro-4-[3-methanimidoyl-4-(methylamino)phenyl]phenyl]-hydroxymethyl]-methylamino]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[3-fluoro-5-[[[2-fluoro-4-[3-methanimidoyl-4-(methylamino)phenyl]phenyl]-hydroxymethyl]-methylamino]phenyl]prop-2-enoate
PubChem CID145306986
Molecular FormulaC26H25F2N3O3
Molecular Weight465.50 g/mol
Exact Mass465.19
IUPAC Namemethyl (E)-3-[3-fluoro-5-[[[2-fluoro-4-[3-methanimidoyl-4-(methylamino)phenyl]phenyl]-hydroxymethyl]-methylamino]phenyl]prop-2-enoate
SMILES[H]/N=C/c1cc(-c2ccc(C(O)N(C)c3cc(F)cc(/C=C/C(=O)OC)c3)c(F)c2)ccc1NC
InChIInChI=1S/C26H25F2N3O3/c1-30-24-8-6-17(12-19(24)15-29)18-5-7-22(23(28)13-18)26(33)31(2)21-11-16(10-20(27)14-21)4-9-25(32)34-3/h4-15,26,29-30,33H,1-3H3/b9-4+,29-15+
InChIKeyFCUPHJOZDPUSKG-WRXDWDTBSA-N
XLogP4.98
TPSA85.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.50
LogP ≤ 54.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (E)-3-[3-fluoro-5-[[[2-fluoro-4-[3-methanimidoyl-4-(methylamino)phenyl]phenyl]-hydroxymethyl]-methylamino]phenyl]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-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]-2-fluorophenyl]-hydroxymethyl]amino]phenyl]prop-2-enoate
CID 144922304
methyl (E)-3-[3-[acetyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]-5-fluorophenyl]prop-2-enoate
CID 138657691
methyl 3-[3-[[(4-bromophenyl)-hydroxymethyl]-(cyclohexanecarbonyl)amino]-5-fluorophenyl]prop-2-enoate
CID 123388653
methyl (E)-3-[3-[[[4-(7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraen-3-yl)-2-chlorophenyl]-hydroxymethyl]-[(Z)-1-phenylbut-1-enyl]amino]-5-fluorophenyl]prop-2-enoate
CID 145157100
methyl 3-[4-(3,5-difluorophenyl)phenyl]prop-2-enoate
CID 77236379
methyl (Z)-3-(3-fluoro-5-propan-2-ylphenyl)prop-2-enoate
CID 171723562
methyl (E)-3-[3-[[2-chloro-4-[4-(methylamino)phenyl]phenyl]methyl-methylamino]-5-fluorophenyl]prop-2-enoate;2-phenylethenone
CID 145157030
methyl (E)-3-[3-(bromoamino)-5-fluorophenyl]prop-2-enoate
CID 129120743
methyl (E)-3-[3-[1-(4-bromophenyl)ethyl-(cyclohexanecarbonyl)amino]-5-fluorophenyl]prop-2-enoate
CID 126668257
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-[[(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-[3,5-bis[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]prop-2-enoate
CID 11823692

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[3-fluoro-5-[[[2-fluoro-4-[3-methanimidoyl-4-(methylamino)phenyl]phenyl]-hydroxymethyl]-methylamino]phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[3-fluoro-5-[[[2-fluoro-4-[3-methanimidoyl-4-(methylamino)phenyl]phenyl]-hydroxymethyl]-methylamino]phenyl]prop-2-enoate (CID 145306986) is methyl (E)-3-[3-fluoro-5-[[[2-fluoro-4-[3-methanimidoyl-4-(methylamino)phenyl]phenyl]-hydroxymethyl]-methylamino]phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[3-fluoro-5-[[[2-fluoro-4-[3-methanimidoyl-4-(methylamino)phenyl]phenyl]-hydroxymethyl]-methylamino]phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[3-fluoro-5-[[[2-fluoro-4-[3-methanimidoyl-4-(methylamino)phenyl]phenyl]-hydroxymethyl]-methylamino]phenyl]prop-2-enoate is [H]/N=C/c1cc(-c2ccc(C(O)N(C)c3cc(F)cc(/C=C/C(=O)OC)c3)c(F)c2)ccc1NC.
What is the InChIKey of methyl (E)-3-[3-fluoro-5-[[[2-fluoro-4-[3-methanimidoyl-4-(methylamino)phenyl]phenyl]-hydroxymethyl]-methylamino]phenyl]prop-2-enoate?
The InChIKey is FCUPHJOZDPUSKG-WRXDWDTBSA-N. The full InChI is InChI=1S/C26H25F2N3O3/c1-30-24-8-6-17(12-19(24)15-29)18-5-7-22(23(28)13-18)26(33)31(2)21-11-16(10-20(27)14-21)4-9-25(32)34-3/h4-15,26,29-30,33H,1-3H3/b9-4+,29-15+.
What are the key properties of methyl (E)-3-[3-fluoro-5-[[[2-fluoro-4-[3-methanimidoyl-4-(methylamino)phenyl]phenyl]-hydroxymethyl]-methylamino]phenyl]prop-2-enoate?
methyl (E)-3-[3-fluoro-5-[[[2-fluoro-4-[3-methanimidoyl-4-(methylamino)phenyl]phenyl]-hydroxymethyl]-methylamino]phenyl]prop-2-enoate has a molecular weight of 465.50 g/mol, XLogP of 4.98, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[3-fluoro-5-[[[2-fluoro-4-[3-methanimidoyl-4-(methylamino)phenyl]phenyl]-hydroxymethyl]-methylamino]phenyl]prop-2-enoate is sourced from PubChem (CID 145306986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).