ethyl (Z)-4-bromo-3-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]phenoxy]but-2-enoate

C18H23BrO5 — CID 66899641

IUPACethyl (Z)-4-bromo-3-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]phenoxy]but-2-enoate
SMILESCCOC(=O)/C=C(/CBr)Oc1ccc(C[C@H]2COC(C)(C)O2)cc1
InChIInChI=1S/C18H23BrO5/c1-4-21-17(20)10-15(11-19)23-14-7-5-13(6-8-14)9-16-12-22-18(2,3)24-16/h5-8,10,16H,4,9,11-12H2,1-3H3/b15-10-/t16-/m0/s1
InChIKeyFMFZKIWLHVGHRD-IZNAZMGOSA-N
MW399.28 g/mol
LogP3.60
Rot. Bonds7

About ethyl (Z)-4-bromo-3-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]phenoxy]but-2-enoate

ethyl (Z)-4-bromo-3-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]phenoxy]but-2-enoate (PubChem CID 66899641) has the molecular formula C18H23BrO5 and a molecular weight of 399.28 g/mol. Its IUPAC name is ethyl (Z)-4-bromo-3-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]phenoxy]but-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-4-bromo-3-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]phenoxy]but-2-enoate
PubChem CID66899641
Molecular FormulaC18H23BrO5
Molecular Weight399.28 g/mol
Exact Mass398.07
IUPAC Nameethyl (Z)-4-bromo-3-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]phenoxy]but-2-enoate
SMILESCCOC(=O)/C=C(/CBr)Oc1ccc(C[C@H]2COC(C)(C)O2)cc1
InChIInChI=1S/C18H23BrO5/c1-4-21-17(20)10-15(11-19)23-14-7-5-13(6-8-14)9-16-12-22-18(2,3)24-16/h5-8,10,16H,4,9,11-12H2,1-3H3/b15-10-/t16-/m0/s1
InChIKeyFMFZKIWLHVGHRD-IZNAZMGOSA-N
XLogP3.60
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.28
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl (Z)-4-bromo-3-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]phenoxy]but-2-enoate with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-amino-2-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]phenyl]acetic acid
CID 70475085
ethyl (E)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate
CID 11736033
ethyl 4-bromo-3-(2-methylphenoxy)but-2-enoate
CID 66895070
(4S)-4-benzyl-2,2-dimethyl-1,3-dioxolane
CID 14271784
ethyl (Z)-4-bromo-3-(2,3-dimethylphenoxy)but-2-enoate
CID 66895042
methyl 4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]benzenesulfonate
CID 172820946
ethyl (Z)-4-bromo-3-(2-fluoro-3-methylphenoxy)but-2-enoate
CID 66895442
methyl 2-[2-amino-4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]phenyl]acetate
CID 70475171
ethyl (Z)-3-(4-methoxyphenoxy)but-2-enoate
CID 66894793
(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 3-[4-(oxiran-2-ylmethoxy)phenyl]propanoate
CID 15034748
ethyl (Z)-4-bromo-3-(2-fluorophenoxy)but-2-enoate
CID 66895214
ethyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-oxopropanoate
CID 78099434

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-4-bromo-3-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]phenoxy]but-2-enoate?
The IUPAC name of ethyl (Z)-4-bromo-3-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]phenoxy]but-2-enoate (CID 66899641) is ethyl (Z)-4-bromo-3-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]phenoxy]but-2-enoate.
What is the SMILES notation for ethyl (Z)-4-bromo-3-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]phenoxy]but-2-enoate?
The canonical SMILES for ethyl (Z)-4-bromo-3-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]phenoxy]but-2-enoate is CCOC(=O)/C=C(/CBr)Oc1ccc(C[C@H]2COC(C)(C)O2)cc1.
What is the InChIKey of ethyl (Z)-4-bromo-3-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]phenoxy]but-2-enoate?
The InChIKey is FMFZKIWLHVGHRD-IZNAZMGOSA-N. The full InChI is InChI=1S/C18H23BrO5/c1-4-21-17(20)10-15(11-19)23-14-7-5-13(6-8-14)9-16-12-22-18(2,3)24-16/h5-8,10,16H,4,9,11-12H2,1-3H3/b15-10-/t16-/m0/s1.
What are the key properties of ethyl (Z)-4-bromo-3-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]phenoxy]but-2-enoate?
ethyl (Z)-4-bromo-3-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]phenoxy]but-2-enoate has a molecular weight of 399.28 g/mol, XLogP of 3.60, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-4-bromo-3-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]phenoxy]but-2-enoate is sourced from PubChem (CID 66899641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).