methyl (E)-3-[4-[(3-bromophenyl)methoxy]-3-chlorophenyl]prop-2-enoate

C17H14BrClO3 — CID 91684869

IUPACmethyl (E)-3-[4-[(3-bromophenyl)methoxy]-3-chlorophenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(OCc2cccc(Br)c2)c(Cl)c1
InChIInChI=1S/C17H14BrClO3/c1-21-17(20)8-6-12-5-7-16(15(19)10-12)22-11-13-3-2-4-14(18)9-13/h2-10H,11H2,1H3/b8-6+
InChIKeyLAUAOKACUDVOTJ-SOFGYWHQSA-N
MW381.65 g/mol
LogP4.87
Rot. Bonds5

About methyl (E)-3-[4-[(3-bromophenyl)methoxy]-3-chlorophenyl]prop-2-enoate

methyl (E)-3-[4-[(3-bromophenyl)methoxy]-3-chlorophenyl]prop-2-enoate (PubChem CID 91684869) has the molecular formula C17H14BrClO3 and a molecular weight of 381.65 g/mol. Its IUPAC name is methyl (E)-3-[4-[(3-bromophenyl)methoxy]-3-chlorophenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[4-[(3-bromophenyl)methoxy]-3-chlorophenyl]prop-2-enoate
PubChem CID91684869
Molecular FormulaC17H14BrClO3
Molecular Weight381.65 g/mol
Exact Mass379.98
IUPAC Namemethyl (E)-3-[4-[(3-bromophenyl)methoxy]-3-chlorophenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(OCc2cccc(Br)c2)c(Cl)c1
InChIInChI=1S/C17H14BrClO3/c1-21-17(20)8-6-12-5-7-16(15(19)10-12)22-11-13-3-2-4-14(18)9-13/h2-10H,11H2,1H3/b8-6+
InChIKeyLAUAOKACUDVOTJ-SOFGYWHQSA-N
XLogP4.87
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.65
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (E)-3-[3-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]prop-2-enoate
CID 91684816
(E)-3-[4-[(3-bromophenyl)methoxy]-3-methoxyphenyl]prop-2-enoyl chloride
CID 91685253
methyl (E)-3-[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]prop-2-enoate
CID 91684683
methyl (E)-3-(3-bromophenyl)prop-2-enoate
CID 1482751
methyl (E)-3-(3-iodo-4-phenylmethoxyphenyl)prop-2-enoate
CID 91684493
(E)-3-[4-[(4-bromophenyl)methoxy]-3-chlorophenyl]prop-2-enoyl chloride
CID 91684850
4-[(3-bromophenyl)methoxy]-3-chlorobenzamide
CID 91683338
prop-2-ynyl (E)-3-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]prop-2-enoate
CID 91684687
prop-2-ynyl (E)-3-[4-[(4-bromophenyl)methoxy]-3-chlorophenyl]prop-2-enoate
CID 91684865
(E)-2-acetamido-3-[4-[(3-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]prop-2-enoic acid
CID 6209696
methyl (E)-3-[3-[(3,4-dichlorophenyl)methoxy]phenyl]prop-2-enoate
CID 91685556
methyl (E)-3-[4-[(4-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]prop-2-enoate
CID 91685278

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[4-[(3-bromophenyl)methoxy]-3-chlorophenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[4-[(3-bromophenyl)methoxy]-3-chlorophenyl]prop-2-enoate (CID 91684869) is methyl (E)-3-[4-[(3-bromophenyl)methoxy]-3-chlorophenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[4-[(3-bromophenyl)methoxy]-3-chlorophenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[4-[(3-bromophenyl)methoxy]-3-chlorophenyl]prop-2-enoate is COC(=O)/C=C/c1ccc(OCc2cccc(Br)c2)c(Cl)c1.
What is the InChIKey of methyl (E)-3-[4-[(3-bromophenyl)methoxy]-3-chlorophenyl]prop-2-enoate?
The InChIKey is LAUAOKACUDVOTJ-SOFGYWHQSA-N. The full InChI is InChI=1S/C17H14BrClO3/c1-21-17(20)8-6-12-5-7-16(15(19)10-12)22-11-13-3-2-4-14(18)9-13/h2-10H,11H2,1H3/b8-6+.
What are the key properties of methyl (E)-3-[4-[(3-bromophenyl)methoxy]-3-chlorophenyl]prop-2-enoate?
methyl (E)-3-[4-[(3-bromophenyl)methoxy]-3-chlorophenyl]prop-2-enoate has a molecular weight of 381.65 g/mol, XLogP of 4.87, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[4-[(3-bromophenyl)methoxy]-3-chlorophenyl]prop-2-enoate is sourced from PubChem (CID 91684869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).