methyl 3-[3-[[(4-bromophenyl)-hydroxymethyl]-(cyclohexanecarbonyl)amino]-5-fluorophenyl]prop-2-enoate

C24H25BrFNO4 — CID 123388653

IUPACmethyl 3-[3-[[(4-bromophenyl)-hydroxymethyl]-(cyclohexanecarbonyl)amino]-5-fluorophenyl]prop-2-enoate
SMILESCOC(=O)C=Cc1cc(F)cc(N(C(=O)C2CCCCC2)C(O)c2ccc(Br)cc2)c1
InChIInChI=1S/C24H25BrFNO4/c1-31-22(28)12-7-16-13-20(26)15-21(14-16)27(23(29)17-5-3-2-4-6-17)24(30)18-8-10-19(25)11-9-18/h7-15,17,24,30H,2-6H2,1H3
InChIKeyWPOZADJWNOIGMH-UHFFFAOYSA-N
MW490.37 g/mol
LogP5.38
Rot. Bonds6

About methyl 3-[3-[[(4-bromophenyl)-hydroxymethyl]-(cyclohexanecarbonyl)amino]-5-fluorophenyl]prop-2-enoate

methyl 3-[3-[[(4-bromophenyl)-hydroxymethyl]-(cyclohexanecarbonyl)amino]-5-fluorophenyl]prop-2-enoate (PubChem CID 123388653) has the molecular formula C24H25BrFNO4 and a molecular weight of 490.37 g/mol. Its IUPAC name is methyl 3-[3-[[(4-bromophenyl)-hydroxymethyl]-(cyclohexanecarbonyl)amino]-5-fluorophenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-[3-[[(4-bromophenyl)-hydroxymethyl]-(cyclohexanecarbonyl)amino]-5-fluorophenyl]prop-2-enoate
PubChem CID123388653
Molecular FormulaC24H25BrFNO4
Molecular Weight490.37 g/mol
Exact Mass489.10
IUPAC Namemethyl 3-[3-[[(4-bromophenyl)-hydroxymethyl]-(cyclohexanecarbonyl)amino]-5-fluorophenyl]prop-2-enoate
SMILESCOC(=O)C=Cc1cc(F)cc(N(C(=O)C2CCCCC2)C(O)c2ccc(Br)cc2)c1
InChIInChI=1S/C24H25BrFNO4/c1-31-22(28)12-7-16-13-20(26)15-21(14-16)27(23(29)17-5-3-2-4-6-17)24(30)18-8-10-19(25)11-9-18/h7-15,17,24,30H,2-6H2,1H3
InChIKeyWPOZADJWNOIGMH-UHFFFAOYSA-N
XLogP5.38
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.37
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (E)-3-[3-[1-(4-bromophenyl)ethyl-(cyclohexanecarbonyl)amino]-5-fluorophenyl]prop-2-enoate
CID 126668257
cyclohexanecarbonyl chloride;methyl (E)-3-[3-[[(4-bromophenyl)-deuteriomethyl]amino]-5-fluorophenyl]prop-2-enoate;methyl (E)-3-[3-[[(4-bromophenyl)-deuteriomethyl]-(cyclohexanecarbonyl)amino]-5-fluorophenyl]prop-2-enoate
CID 159493146
methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]-2-fluorophenyl]-hydroxymethyl]amino]phenyl]prop-2-enoate
CID 144922304
methyl (E)-3-[3-[[[4-(1,2-benzothiazol-5-yl)phenyl]-hydroxymethyl]-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate
CID 144922399
methyl (E)-3-[3-[(4-bromo-2-fluorophenyl)methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate
CID 140902107
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 3-(4-bromophenyl)prop-2-enoate
CID 816773
methyl (Z)-3-(3-fluoro-5-propan-2-ylphenyl)prop-2-enoate
CID 171723562
methyl (E)-3-[3-(bromoamino)-5-fluorophenyl]prop-2-enoate
CID 129120743
methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(3-fluoro-4-methylsulfonylphenyl)phenyl]methyl]amino]phenyl]prop-2-enoate
CID 126717023
methyl (E)-3-[3-[(1-benzoylpiperidin-4-yl)methyl-(cyclohexanecarbonyl)amino]-5-methylphenyl]prop-2-enoate
CID 126716518
methyl (E)-3-[3-[(4-bromo-2-fluorophenyl)methylideneamino]-5-fluorophenyl]prop-2-enoate
CID 118370786

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[[(4-bromophenyl)-hydroxymethyl]-(cyclohexanecarbonyl)amino]-5-fluorophenyl]prop-2-enoate?
The IUPAC name of methyl 3-[3-[[(4-bromophenyl)-hydroxymethyl]-(cyclohexanecarbonyl)amino]-5-fluorophenyl]prop-2-enoate (CID 123388653) is methyl 3-[3-[[(4-bromophenyl)-hydroxymethyl]-(cyclohexanecarbonyl)amino]-5-fluorophenyl]prop-2-enoate.
What is the SMILES notation for methyl 3-[3-[[(4-bromophenyl)-hydroxymethyl]-(cyclohexanecarbonyl)amino]-5-fluorophenyl]prop-2-enoate?
The canonical SMILES for methyl 3-[3-[[(4-bromophenyl)-hydroxymethyl]-(cyclohexanecarbonyl)amino]-5-fluorophenyl]prop-2-enoate is COC(=O)C=Cc1cc(F)cc(N(C(=O)C2CCCCC2)C(O)c2ccc(Br)cc2)c1.
What is the InChIKey of methyl 3-[3-[[(4-bromophenyl)-hydroxymethyl]-(cyclohexanecarbonyl)amino]-5-fluorophenyl]prop-2-enoate?
The InChIKey is WPOZADJWNOIGMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25BrFNO4/c1-31-22(28)12-7-16-13-20(26)15-21(14-16)27(23(29)17-5-3-2-4-6-17)24(30)18-8-10-19(25)11-9-18/h7-15,17,24,30H,2-6H2,1H3.
What are the key properties of methyl 3-[3-[[(4-bromophenyl)-hydroxymethyl]-(cyclohexanecarbonyl)amino]-5-fluorophenyl]prop-2-enoate?
methyl 3-[3-[[(4-bromophenyl)-hydroxymethyl]-(cyclohexanecarbonyl)amino]-5-fluorophenyl]prop-2-enoate has a molecular weight of 490.37 g/mol, XLogP of 5.38, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[[(4-bromophenyl)-hydroxymethyl]-(cyclohexanecarbonyl)amino]-5-fluorophenyl]prop-2-enoate is sourced from PubChem (CID 123388653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).