methyl (E)-3-[3-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]prop-2-enoate

C18H15BrClFO4 — CID 91685221

IUPACmethyl (E)-3-[3-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cc(Br)c(OCc2ccc(F)cc2Cl)c(OC)c1
InChIInChI=1S/C18H15BrClFO4/c1-23-16-8-11(3-6-17(22)24-2)7-14(19)18(16)25-10-12-4-5-13(21)9-15(12)20/h3-9H,10H2,1-2H3/b6-3+
InChIKeyZAQICBINNZAVHA-ZZXKWVIFSA-N
MW429.67 g/mol
LogP5.02
Rot. Bonds6

About methyl (E)-3-[3-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]prop-2-enoate

methyl (E)-3-[3-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]prop-2-enoate (PubChem CID 91685221) has the molecular formula C18H15BrClFO4 and a molecular weight of 429.67 g/mol. Its IUPAC name is methyl (E)-3-[3-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[3-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]prop-2-enoate
PubChem CID91685221
Molecular FormulaC18H15BrClFO4
Molecular Weight429.67 g/mol
Exact Mass427.98
IUPAC Namemethyl (E)-3-[3-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cc(Br)c(OCc2ccc(F)cc2Cl)c(OC)c1
InChIInChI=1S/C18H15BrClFO4/c1-23-16-8-11(3-6-17(22)24-2)7-14(19)18(16)25-10-12-4-5-13(21)9-15(12)20/h3-9H,10H2,1-2H3/b6-3+
InChIKeyZAQICBINNZAVHA-ZZXKWVIFSA-N
XLogP5.02
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.67
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxybenzaldehyde
CID 43622437
(E)-3-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]prop-2-enehydrazide
CID 91685179
methyl (E)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]prop-2-enoate
CID 102535059
methyl (E)-3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)prop-2-enoate
CID 91684947
3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]prop-2-enoic acid
CID 3525198
2-[[3-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]acetic acid
CID 66528222
3-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxybenzaldehyde
CID 66528859
(E)-3-[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoyl chloride
CID 91685230
methyl (E)-3-[4-[(4-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]prop-2-enoate
CID 91685278
(E)-3-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-N-(4-fluorophenyl)prop-2-enamide
CID 53267420
(E)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-N-(2-methoxyphenyl)prop-2-enamide
CID 53267052
(2R)-1-[[3-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]propan-2-ol
CID 51996982

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[3-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[3-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]prop-2-enoate (CID 91685221) is methyl (E)-3-[3-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[3-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[3-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]prop-2-enoate is COC(=O)/C=C/c1cc(Br)c(OCc2ccc(F)cc2Cl)c(OC)c1.
What is the InChIKey of methyl (E)-3-[3-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]prop-2-enoate?
The InChIKey is ZAQICBINNZAVHA-ZZXKWVIFSA-N. The full InChI is InChI=1S/C18H15BrClFO4/c1-23-16-8-11(3-6-17(22)24-2)7-14(19)18(16)25-10-12-4-5-13(21)9-15(12)20/h3-9H,10H2,1-2H3/b6-3+.
What are the key properties of methyl (E)-3-[3-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]prop-2-enoate?
methyl (E)-3-[3-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]prop-2-enoate has a molecular weight of 429.67 g/mol, XLogP of 5.02, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[3-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]prop-2-enoate is sourced from PubChem (CID 91685221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).