methyl (3R,4S)-4-benzoyl-2-methylidene-3-phenylhex-5-enoate

C21H20O3 — CID 71714346

IUPACmethyl (3R,4S)-4-benzoyl-2-methylidene-3-phenylhex-5-enoate
SMILESC=C[C@H](C(=O)c1ccccc1)[C@@H](C(=C)C(=O)OC)c1ccccc1
InChIInChI=1S/C21H20O3/c1-4-18(20(22)17-13-9-6-10-14-17)19(15(2)21(23)24-3)16-11-7-5-8-12-16/h4-14,18-19H,1-2H2,3H3/t18-,19-/m0/s1
InChIKeyXDYDIHGFMARMDR-OALUTQOASA-N
MW320.39 g/mol
LogP4.18
Rot. Bonds7

About methyl (3R,4S)-4-benzoyl-2-methylidene-3-phenylhex-5-enoate

methyl (3R,4S)-4-benzoyl-2-methylidene-3-phenylhex-5-enoate (PubChem CID 71714346) has the molecular formula C21H20O3 and a molecular weight of 320.39 g/mol. Its IUPAC name is methyl (3R,4S)-4-benzoyl-2-methylidene-3-phenylhex-5-enoate.

Molecular Properties

Compound Namemethyl (3R,4S)-4-benzoyl-2-methylidene-3-phenylhex-5-enoate
PubChem CID71714346
Molecular FormulaC21H20O3
Molecular Weight320.39 g/mol
Exact Mass320.14
IUPAC Namemethyl (3R,4S)-4-benzoyl-2-methylidene-3-phenylhex-5-enoate
SMILESC=C[C@H](C(=O)c1ccccc1)[C@@H](C(=C)C(=O)OC)c1ccccc1
InChIInChI=1S/C21H20O3/c1-4-18(20(22)17-13-9-6-10-14-17)19(15(2)21(23)24-3)16-11-7-5-8-12-16/h4-14,18-19H,1-2H2,3H3/t18-,19-/m0/s1
InChIKeyXDYDIHGFMARMDR-OALUTQOASA-N
XLogP4.18
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-benzoyl-3-(4-fluorophenyl)-2-methylidenehex-5-enoate
CID 78156415
methyl (3R,4S)-4-(4-methoxybenzoyl)-2-methylidene-3-phenylhex-5-enoate
CID 71712413
methyl (3R,4S)-4-(2-methoxybenzoyl)-2-methylidene-3-phenylhex-5-enoate
CID 71712550
methyl 2-benzhydrylprop-2-enoate
CID 67016942
methyl 2-[bromo(phenyl)methyl]prop-2-enoate
CID 15812396
methyl 2-[phenyl(prop-2-enoyloxy)methyl]prop-2-enoate
CID 15642603
methyl 2-[phenyl(prop-2-enoxy)methyl]prop-2-enoate
CID 11770323
methyl (3S,4R)-4-hydroxy-4-(4-isocyanophenyl)-2-methylidene-3-phenylbutanoate
CID 58957333
methyl 4-hydroxy-2-methylidene-3-phenylbutanoate
CID 10632091
methyl (3S)-4,4,4-trichloro-2-methylidene-3-phenylbutanoate
CID 132597424
methyl 2-[(S)-acetyloxy(phenyl)methyl]prop-2-enoate
CID 51550449
methyl (3S)-3-(4-fluorophenyl)-2-methylidenepent-4-enoate
CID 102598500

Frequently Asked Questions

What is the IUPAC name of methyl (3R,4S)-4-benzoyl-2-methylidene-3-phenylhex-5-enoate?
The IUPAC name of methyl (3R,4S)-4-benzoyl-2-methylidene-3-phenylhex-5-enoate (CID 71714346) is methyl (3R,4S)-4-benzoyl-2-methylidene-3-phenylhex-5-enoate.
What is the SMILES notation for methyl (3R,4S)-4-benzoyl-2-methylidene-3-phenylhex-5-enoate?
The canonical SMILES for methyl (3R,4S)-4-benzoyl-2-methylidene-3-phenylhex-5-enoate is C=C[C@H](C(=O)c1ccccc1)[C@@H](C(=C)C(=O)OC)c1ccccc1.
What is the InChIKey of methyl (3R,4S)-4-benzoyl-2-methylidene-3-phenylhex-5-enoate?
The InChIKey is XDYDIHGFMARMDR-OALUTQOASA-N. The full InChI is InChI=1S/C21H20O3/c1-4-18(20(22)17-13-9-6-10-14-17)19(15(2)21(23)24-3)16-11-7-5-8-12-16/h4-14,18-19H,1-2H2,3H3/t18-,19-/m0/s1.
What are the key properties of methyl (3R,4S)-4-benzoyl-2-methylidene-3-phenylhex-5-enoate?
methyl (3R,4S)-4-benzoyl-2-methylidene-3-phenylhex-5-enoate has a molecular weight of 320.39 g/mol, XLogP of 4.18, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4S)-4-benzoyl-2-methylidene-3-phenylhex-5-enoate is sourced from PubChem (CID 71714346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).