methyl (3R,4R)-4-bromo-4-(4-methoxyphenyl)-2-methylidene-3-(4-methylphenyl)butanoate

C20H21BrO3 — CID 102187308

IUPACmethyl (3R,4R)-4-bromo-4-(4-methoxyphenyl)-2-methylidene-3-(4-methylphenyl)butanoate
SMILESC=C(C(=O)OC)[C@@H](c1ccc(C)cc1)[C@@H](Br)c1ccc(OC)cc1
InChIInChI=1S/C20H21BrO3/c1-13-5-7-15(8-6-13)18(14(2)20(22)24-4)19(21)16-9-11-17(23-3)12-10-16/h5-12,18-19H,2H2,1,3-4H3/t18-,19-/m0/s1
InChIKeyDAEARZXVERXSPY-OALUTQOASA-N
MW389.29 g/mol
LogP4.95
Rot. Bonds6

About methyl (3R,4R)-4-bromo-4-(4-methoxyphenyl)-2-methylidene-3-(4-methylphenyl)butanoate

methyl (3R,4R)-4-bromo-4-(4-methoxyphenyl)-2-methylidene-3-(4-methylphenyl)butanoate (PubChem CID 102187308) has the molecular formula C20H21BrO3 and a molecular weight of 389.29 g/mol. Its IUPAC name is methyl (3R,4R)-4-bromo-4-(4-methoxyphenyl)-2-methylidene-3-(4-methylphenyl)butanoate.

Molecular Properties

Compound Namemethyl (3R,4R)-4-bromo-4-(4-methoxyphenyl)-2-methylidene-3-(4-methylphenyl)butanoate
PubChem CID102187308
Molecular FormulaC20H21BrO3
Molecular Weight389.29 g/mol
Exact Mass388.07
IUPAC Namemethyl (3R,4R)-4-bromo-4-(4-methoxyphenyl)-2-methylidene-3-(4-methylphenyl)butanoate
SMILESC=C(C(=O)OC)[C@@H](c1ccc(C)cc1)[C@@H](Br)c1ccc(OC)cc1
InChIInChI=1S/C20H21BrO3/c1-13-5-7-15(8-6-13)18(14(2)20(22)24-4)19(21)16-9-11-17(23-3)12-10-16/h5-12,18-19H,2H2,1,3-4H3/t18-,19-/m0/s1
InChIKeyDAEARZXVERXSPY-OALUTQOASA-N
XLogP4.95
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.29
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[bromo-(4-methoxyphenyl)methyl]-4-methylbenzene
CID 51340411
dimethyl (2S,3R)-2-bromo-3-(4-methylphenyl)butanedioate
CID 92860865
methyl (3R,4S)-4-(4-methoxybenzoyl)-2-methylidene-3-phenylhex-5-enoate
CID 71712413
2,3-dibromo-1,3-bis(4-methoxyphenyl)propan-1-one
CID 10895225
methyl 2-bromo-2-(4-methoxyphenyl)acetate
CID 10753737
1-O-ethyl 5-O-methyl 3-(4-bromophenyl)-2-cyano-4-methylidenepentanedioate
CID 101403200
1-(113C)methoxy-4-methylbenzene
CID 166176950
1-[(1R,2S)-1,2-dibromopropyl]-4-methoxybenzene
CID 101388569
ethyl 2-[hydroxy-(4-methoxyphenyl)methyl]prop-2-enoate
CID 11447702
dimethyl 2-[(1S)-1-(4-methoxyphenyl)prop-2-enyl]-2-methylpropanedioate
CID 11808469
methyl 2-(4-methoxyanilino)-2-(4-methylphenyl)acetate
CID 60991897
methyl 2-[(4-methoxyanilino)-naphthalen-2-ylmethyl]prop-2-enoate
CID 166436763

Frequently Asked Questions

What is the IUPAC name of methyl (3R,4R)-4-bromo-4-(4-methoxyphenyl)-2-methylidene-3-(4-methylphenyl)butanoate?
The IUPAC name of methyl (3R,4R)-4-bromo-4-(4-methoxyphenyl)-2-methylidene-3-(4-methylphenyl)butanoate (CID 102187308) is methyl (3R,4R)-4-bromo-4-(4-methoxyphenyl)-2-methylidene-3-(4-methylphenyl)butanoate.
What is the SMILES notation for methyl (3R,4R)-4-bromo-4-(4-methoxyphenyl)-2-methylidene-3-(4-methylphenyl)butanoate?
The canonical SMILES for methyl (3R,4R)-4-bromo-4-(4-methoxyphenyl)-2-methylidene-3-(4-methylphenyl)butanoate is C=C(C(=O)OC)[C@@H](c1ccc(C)cc1)[C@@H](Br)c1ccc(OC)cc1.
What is the InChIKey of methyl (3R,4R)-4-bromo-4-(4-methoxyphenyl)-2-methylidene-3-(4-methylphenyl)butanoate?
The InChIKey is DAEARZXVERXSPY-OALUTQOASA-N. The full InChI is InChI=1S/C20H21BrO3/c1-13-5-7-15(8-6-13)18(14(2)20(22)24-4)19(21)16-9-11-17(23-3)12-10-16/h5-12,18-19H,2H2,1,3-4H3/t18-,19-/m0/s1.
What are the key properties of methyl (3R,4R)-4-bromo-4-(4-methoxyphenyl)-2-methylidene-3-(4-methylphenyl)butanoate?
methyl (3R,4R)-4-bromo-4-(4-methoxyphenyl)-2-methylidene-3-(4-methylphenyl)butanoate has a molecular weight of 389.29 g/mol, XLogP of 4.95, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4R)-4-bromo-4-(4-methoxyphenyl)-2-methylidene-3-(4-methylphenyl)butanoate is sourced from PubChem (CID 102187308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).