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

C34H28ClFN2O3 — CID 145157100

IUPACmethyl (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
SMILESCC/C=C(/c1ccccc1)N(c1cc(F)cc(/C=C/C(=O)OC)c1)C(O)c1ccc(-c2ccc3c(c2)=CN=3)cc1Cl
InChIInChI=1S/C34H28ClFN2O3/c1-3-7-32(23-8-5-4-6-9-23)38(28-17-22(16-27(36)20-28)10-15-33(39)41-2)34(40)29-13-11-25(19-30(29)35)24-12-14-31-26(18-24)21-37-31/h4-21,34,40H,3H2,1-2H3/b15-10+,32-7-
InChIKeyMOWBAXKXAOXZMK-LXADSRHTSA-N
MW567.06 g/mol
LogP6.65
Rot. Bonds9

About 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

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 (PubChem CID 145157100) has the molecular formula C34H28ClFN2O3 and a molecular weight of 567.06 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID145157100
Molecular FormulaC34H28ClFN2O3
Molecular Weight567.06 g/mol
Exact Mass566.18
IUPAC Namemethyl (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
SMILESCC/C=C(/c1ccccc1)N(c1cc(F)cc(/C=C/C(=O)OC)c1)C(O)c1ccc(-c2ccc3c(c2)=CN=3)cc1Cl
InChIInChI=1S/C34H28ClFN2O3/c1-3-7-32(23-8-5-4-6-9-23)38(28-17-22(16-27(36)20-28)10-15-33(39)41-2)34(40)29-13-11-25(19-30(29)35)24-12-14-31-26(18-24)21-37-31/h4-21,34,40H,3H2,1-2H3/b15-10+,32-7-
InChIKeyMOWBAXKXAOXZMK-LXADSRHTSA-N
XLogP6.65
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.06
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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-fluoro-5-[[[2-fluoro-4-[3-methanimidoyl-4-(methylamino)phenyl]phenyl]-hydroxymethyl]-methylamino]phenyl]prop-2-enoate
CID 145306986
methyl (E)-3-[5-[[[2-chloro-4-[4-(dimethylamino)phenyl]phenyl]-hydroxymethyl]-(1-cyclohexylethenyl)amino]-3-pyridinyl]prop-2-enoate
CID 170057724
methyl (Z)-3-(3-fluoro-5-propan-2-ylphenyl)prop-2-enoate
CID 171723562
methyl 3-[3-[[(4-bromophenyl)-hydroxymethyl]-(cyclohexanecarbonyl)amino]-5-fluorophenyl]prop-2-enoate
CID 123388653
methyl 3-(4-chloro-3,5-difluorophenyl)prop-2-enoate
CID 169478853
methyl (E)-3-[3-[1-(4-bromophenyl)ethyl-(cyclohexanecarbonyl)amino]-5-fluorophenyl]prop-2-enoate
CID 126668257
methyl (E)-3-[3-[acetyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]-5-fluorophenyl]prop-2-enoate
CID 138657691
methyl (E)-3-[3-[[(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]-[hydroxy-[4-(1-methylindazol-5-yl)phenyl]methyl]amino]-5-fluorophenyl]prop-2-enoate
CID 170056374
methyl (E)-3-[3-[[4-(3-chloro-4-fluorophenyl)phenyl]methyl-(2-methylpropanoyl)amino]phenyl]prop-2-enoate
CID 11113376
methyl 3-[4-[4-(3-methoxy-3-oxoprop-1-enyl)-N-[4-(4-phenylphenyl)phenyl]anilino]phenyl]prop-2-enoate
CID 76777420
methyl 3-[4-(3,5-difluorophenyl)phenyl]prop-2-enoate
CID 77236379

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC/C=C(/c1ccccc1)N(c1cc(F)cc(/C=C/C(=O)OC)c1)C(O)c1ccc(-c2ccc3c(c2)=CN=3)cc1Cl.
What is the InChIKey of 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?
The InChIKey is MOWBAXKXAOXZMK-LXADSRHTSA-N. The full InChI is InChI=1S/C34H28ClFN2O3/c1-3-7-32(23-8-5-4-6-9-23)38(28-17-22(16-27(36)20-28)10-15-33(39)41-2)34(40)29-13-11-25(19-30(29)35)24-12-14-31-26(18-24)21-37-31/h4-21,34,40H,3H2,1-2H3/b15-10+,32-7-.
What are the key properties of 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?
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 has a molecular weight of 567.06 g/mol, XLogP of 6.65, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 145157100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).