3-[3-[[[(E)-3-(4-bromo-2-fluorophenyl)-2-methylprop-2-enoyl]amino]methyl]-4-methylphenyl]-2-propan-2-yloxypropanoic acid;methylcyclopropane

C28H35BrFNO4 — CID 142055703

IUPAC3-[3-[[[(E)-3-(4-bromo-2-fluorophenyl)-2-methylprop-2-enoyl]amino]methyl]-4-methylphenyl]-2-propan-2-yloxypropanoic acid;methylcyclopropane
SMILESC/C(=C\c1ccc(Br)cc1F)C(=O)NCc1cc(CC(OC(C)C)C(=O)O)ccc1C.CC1CC1
InChIInChI=1S/C24H27BrFNO4.C4H8/c1-14(2)31-22(24(29)30)11-17-6-5-15(3)19(10-17)13-27-23(28)16(4)9-18-7-8-20(25)12-21(18)26;1-4-2-3-4/h5-10,12,14,22H,11,13H2,1-4H3,(H,27,28)(H,29,30);4H,2-3H2,1H3/b16-9+;
InChIKeyNPZGWMPMUQUSDC-QOVZSLTQSA-N
MW548.49 g/mol
LogP6.45
Rot. Bonds9

About 3-[3-[[[(E)-3-(4-bromo-2-fluorophenyl)-2-methylprop-2-enoyl]amino]methyl]-4-methylphenyl]-2-propan-2-yloxypropanoic acid;methylcyclopropane

3-[3-[[[(E)-3-(4-bromo-2-fluorophenyl)-2-methylprop-2-enoyl]amino]methyl]-4-methylphenyl]-2-propan-2-yloxypropanoic acid;methylcyclopropane (PubChem CID 142055703) has the molecular formula C28H35BrFNO4 and a molecular weight of 548.49 g/mol. Its IUPAC name is 3-[3-[[[(E)-3-(4-bromo-2-fluorophenyl)-2-methylprop-2-enoyl]amino]methyl]-4-methylphenyl]-2-propan-2-yloxypropanoic acid;methylcyclopropane.

Molecular Properties

Compound Name3-[3-[[[(E)-3-(4-bromo-2-fluorophenyl)-2-methylprop-2-enoyl]amino]methyl]-4-methylphenyl]-2-propan-2-yloxypropanoic acid;methylcyclopropane
PubChem CID142055703
Molecular FormulaC28H35BrFNO4
Molecular Weight548.49 g/mol
Exact Mass547.17
IUPAC Name3-[3-[[[(E)-3-(4-bromo-2-fluorophenyl)-2-methylprop-2-enoyl]amino]methyl]-4-methylphenyl]-2-propan-2-yloxypropanoic acid;methylcyclopropane
SMILESC/C(=C\c1ccc(Br)cc1F)C(=O)NCc1cc(CC(OC(C)C)C(=O)O)ccc1C.CC1CC1
InChIInChI=1S/C24H27BrFNO4.C4H8/c1-14(2)31-22(24(29)30)11-17-6-5-15(3)19(10-17)13-27-23(28)16(4)9-18-7-8-20(25)12-21(18)26;1-4-2-3-4/h5-10,12,14,22H,11,13H2,1-4H3,(H,27,28)(H,29,30);4H,2-3H2,1H3/b16-9+;
InChIKeyNPZGWMPMUQUSDC-QOVZSLTQSA-N
XLogP6.45
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.49
LogP ≤ 56.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[3-[[[(E)-3-(4-bromo-2-fluorophenyl)-2-methylprop-2-enoyl]amino]methyl]-4-methylphenyl]-2-propan-2-yloxypropanoic acid;methylcyclopropane with MolForge

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Related Compounds

3-[3-[[[(Z)-2-amino-3-propylsulfanylbut-2-enoyl]amino]methyl]-4-methylphenyl]-2-propan-2-yloxypropanoic acid;prop-1-ene
CID 142055783
3-[3-[[(4-chloro-2-methylbenzoyl)amino]methyl]-4-methylphenyl]-2-propan-2-yloxypropanoic acid
CID 142055632
(2R)-3-(3,4-dimethylphenyl)-2-propan-2-yloxypropanoic acid
CID 100528815
3-[4-methyl-3-[[[(E)-1-(4-methylphenyl)hex-3-en-1-yn-3-yl]amino]methyl]phenyl]-2-propan-2-yloxypropanoic acid;prop-1-ene
CID 142176187
3-[3-[[[2-(2-chlorophenyl)-5-methyl-1,3-thiazole-4-carbonyl]amino]methyl]-4-methylphenyl]-2-propan-2-yloxypropanoic acid;pent-1-ene
CID 142055712
N-[(5-bromo-2-methylphenyl)methyl]cyclopropanecarboxamide
CID 95971045
4-[(5-bromo-2-methylphenyl)methylamino]-3-methyl-4-oxobutanoic acid
CID 115164597
N-[(5-bromo-2-fluorophenyl)methyl]-2-oxopropanamide
CID 115175686
3-[3-[[(2,4-dichlorobenzoyl)amino]methyl]-4-propan-2-yloxyphenyl]-2-propan-2-yloxypropanoic acid
CID 22493937
(2S)-2-amino-3-[3-(fluoromethyl)-4-methylphenyl]propanoic acid
CID 144937817
(E)-4-(4-bromo-2-fluorophenyl)-N-ethyl-3-methylbut-3-en-2-amine
CID 103093212
2-[(4-bromo-2-fluorophenyl)methylidene]-3-methylbutan-1-ol
CID 79334653

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[[(E)-3-(4-bromo-2-fluorophenyl)-2-methylprop-2-enoyl]amino]methyl]-4-methylphenyl]-2-propan-2-yloxypropanoic acid;methylcyclopropane?
The IUPAC name of 3-[3-[[[(E)-3-(4-bromo-2-fluorophenyl)-2-methylprop-2-enoyl]amino]methyl]-4-methylphenyl]-2-propan-2-yloxypropanoic acid;methylcyclopropane (CID 142055703) is 3-[3-[[[(E)-3-(4-bromo-2-fluorophenyl)-2-methylprop-2-enoyl]amino]methyl]-4-methylphenyl]-2-propan-2-yloxypropanoic acid;methylcyclopropane.
What is the SMILES notation for 3-[3-[[[(E)-3-(4-bromo-2-fluorophenyl)-2-methylprop-2-enoyl]amino]methyl]-4-methylphenyl]-2-propan-2-yloxypropanoic acid;methylcyclopropane?
The canonical SMILES for 3-[3-[[[(E)-3-(4-bromo-2-fluorophenyl)-2-methylprop-2-enoyl]amino]methyl]-4-methylphenyl]-2-propan-2-yloxypropanoic acid;methylcyclopropane is C/C(=C\c1ccc(Br)cc1F)C(=O)NCc1cc(CC(OC(C)C)C(=O)O)ccc1C.CC1CC1.
What is the InChIKey of 3-[3-[[[(E)-3-(4-bromo-2-fluorophenyl)-2-methylprop-2-enoyl]amino]methyl]-4-methylphenyl]-2-propan-2-yloxypropanoic acid;methylcyclopropane?
The InChIKey is NPZGWMPMUQUSDC-QOVZSLTQSA-N. The full InChI is InChI=1S/C24H27BrFNO4.C4H8/c1-14(2)31-22(24(29)30)11-17-6-5-15(3)19(10-17)13-27-23(28)16(4)9-18-7-8-20(25)12-21(18)26;1-4-2-3-4/h5-10,12,14,22H,11,13H2,1-4H3,(H,27,28)(H,29,30);4H,2-3H2,1H3/b16-9+;.
What are the key properties of 3-[3-[[[(E)-3-(4-bromo-2-fluorophenyl)-2-methylprop-2-enoyl]amino]methyl]-4-methylphenyl]-2-propan-2-yloxypropanoic acid;methylcyclopropane?
3-[3-[[[(E)-3-(4-bromo-2-fluorophenyl)-2-methylprop-2-enoyl]amino]methyl]-4-methylphenyl]-2-propan-2-yloxypropanoic acid;methylcyclopropane has a molecular weight of 548.49 g/mol, XLogP of 6.45, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[[(E)-3-(4-bromo-2-fluorophenyl)-2-methylprop-2-enoyl]amino]methyl]-4-methylphenyl]-2-propan-2-yloxypropanoic acid;methylcyclopropane is sourced from PubChem (CID 142055703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).