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

C22H22O4 — CID 71712413

IUPACmethyl (3R,4S)-4-(4-methoxybenzoyl)-2-methylidene-3-phenylhex-5-enoate
SMILESC=C[C@H](C(=O)c1ccc(OC)cc1)[C@@H](C(=C)C(=O)OC)c1ccccc1
InChIInChI=1S/C22H22O4/c1-5-19(21(23)17-11-13-18(25-3)14-12-17)20(15(2)22(24)26-4)16-9-7-6-8-10-16/h5-14,19-20H,1-2H2,3-4H3/t19-,20-/m0/s1
InChIKeyDHQIXDKGSPRREQ-PMACEKPBSA-N
MW350.41 g/mol
LogP4.19
Rot. Bonds8

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

methyl (3R,4S)-4-(4-methoxybenzoyl)-2-methylidene-3-phenylhex-5-enoate (PubChem CID 71712413) has the molecular formula C22H22O4 and a molecular weight of 350.41 g/mol. Its IUPAC name is methyl (3R,4S)-4-(4-methoxybenzoyl)-2-methylidene-3-phenylhex-5-enoate.

Molecular Properties

Compound Namemethyl (3R,4S)-4-(4-methoxybenzoyl)-2-methylidene-3-phenylhex-5-enoate
PubChem CID71712413
Molecular FormulaC22H22O4
Molecular Weight350.41 g/mol
Exact Mass350.15
IUPAC Namemethyl (3R,4S)-4-(4-methoxybenzoyl)-2-methylidene-3-phenylhex-5-enoate
SMILESC=C[C@H](C(=O)c1ccc(OC)cc1)[C@@H](C(=C)C(=O)OC)c1ccccc1
InChIInChI=1S/C22H22O4/c1-5-19(21(23)17-11-13-18(25-3)14-12-17)20(15(2)22(24)26-4)16-9-7-6-8-10-16/h5-14,19-20H,1-2H2,3-4H3/t19-,20-/m0/s1
InChIKeyDHQIXDKGSPRREQ-PMACEKPBSA-N
XLogP4.19
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.41
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (3R,4S)-4-benzoyl-2-methylidene-3-phenylhex-5-enoate
CID 71714346
methyl 4-benzoyl-3-(4-fluorophenyl)-2-methylidenehex-5-enoate
CID 78156415
methyl (3R,4S)-4-(2-methoxybenzoyl)-2-methylidene-3-phenylhex-5-enoate
CID 71712550
4,5-bis(4-methoxyphenyl)-2-methylidene-5-oxo-3-phenylpentanoic acid
CID 101477479
2-benzoyl-1-(4-methoxyphenyl)-3,4-diphenylbutane-1,4-dione
CID 122221336
(2S)-1-(4-methoxyphenyl)-2-[(1S)-1-phenylprop-2-enyl]butane-1,3-dione
CID 122378401
2-isocyano-1-(4-methoxyphenyl)-2-phenylethanone
CID 140853508
methyl 2-benzhydrylprop-2-enoate
CID 67016942
(2S,3R)-1-(4-methoxyphenyl)-2,3-dimethylpent-4-en-1-one
CID 132529754
(2S)-4,4,4-trifluoro-1-(4-methoxyphenyl)-2-phenylbutan-1-one
CID 129404550
methyl (3R,4R)-4-bromo-4-(4-methoxyphenyl)-2-methylidene-3-(4-methylphenyl)butanoate
CID 102187308
2-(4-methoxyphenoxy)-1,2-diphenylethanone
CID 20722156

Frequently Asked Questions

What is the IUPAC name of methyl (3R,4S)-4-(4-methoxybenzoyl)-2-methylidene-3-phenylhex-5-enoate?
The IUPAC name of methyl (3R,4S)-4-(4-methoxybenzoyl)-2-methylidene-3-phenylhex-5-enoate (CID 71712413) is methyl (3R,4S)-4-(4-methoxybenzoyl)-2-methylidene-3-phenylhex-5-enoate.
What is the SMILES notation for methyl (3R,4S)-4-(4-methoxybenzoyl)-2-methylidene-3-phenylhex-5-enoate?
The canonical SMILES for methyl (3R,4S)-4-(4-methoxybenzoyl)-2-methylidene-3-phenylhex-5-enoate is C=C[C@H](C(=O)c1ccc(OC)cc1)[C@@H](C(=C)C(=O)OC)c1ccccc1.
What is the InChIKey of methyl (3R,4S)-4-(4-methoxybenzoyl)-2-methylidene-3-phenylhex-5-enoate?
The InChIKey is DHQIXDKGSPRREQ-PMACEKPBSA-N. The full InChI is InChI=1S/C22H22O4/c1-5-19(21(23)17-11-13-18(25-3)14-12-17)20(15(2)22(24)26-4)16-9-7-6-8-10-16/h5-14,19-20H,1-2H2,3-4H3/t19-,20-/m0/s1.
What are the key properties of methyl (3R,4S)-4-(4-methoxybenzoyl)-2-methylidene-3-phenylhex-5-enoate?
methyl (3R,4S)-4-(4-methoxybenzoyl)-2-methylidene-3-phenylhex-5-enoate has a molecular weight of 350.41 g/mol, XLogP of 4.19, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4S)-4-(4-methoxybenzoyl)-2-methylidene-3-phenylhex-5-enoate is sourced from PubChem (CID 71712413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).