methyl (E)-3-[4-[2-(3-bromophenoxy)ethoxy]-3-methoxyphenyl]-2-cyanoprop-2-enoate

C20H18BrNO5 — CID 35770710

IUPACmethyl (E)-3-[4-[2-(3-bromophenoxy)ethoxy]-3-methoxyphenyl]-2-cyanoprop-2-enoate
SMILESCOC(=O)/C(C#N)=C/c1ccc(OCCOc2cccc(Br)c2)c(OC)c1
InChIInChI=1S/C20H18BrNO5/c1-24-19-11-14(10-15(13-22)20(23)25-2)6-7-18(19)27-9-8-26-17-5-3-4-16(21)12-17/h3-7,10-12H,8-9H2,1-2H3/b15-10+
InChIKeyASXALXVCKNODSA-XNTDXEJSSA-N
MW432.27 g/mol
LogP4.00
Rot. Bonds8

About methyl (E)-3-[4-[2-(3-bromophenoxy)ethoxy]-3-methoxyphenyl]-2-cyanoprop-2-enoate

methyl (E)-3-[4-[2-(3-bromophenoxy)ethoxy]-3-methoxyphenyl]-2-cyanoprop-2-enoate (PubChem CID 35770710) has the molecular formula C20H18BrNO5 and a molecular weight of 432.27 g/mol. Its IUPAC name is methyl (E)-3-[4-[2-(3-bromophenoxy)ethoxy]-3-methoxyphenyl]-2-cyanoprop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[4-[2-(3-bromophenoxy)ethoxy]-3-methoxyphenyl]-2-cyanoprop-2-enoate
PubChem CID35770710
Molecular FormulaC20H18BrNO5
Molecular Weight432.27 g/mol
Exact Mass431.04
IUPAC Namemethyl (E)-3-[4-[2-(3-bromophenoxy)ethoxy]-3-methoxyphenyl]-2-cyanoprop-2-enoate
SMILESCOC(=O)/C(C#N)=C/c1ccc(OCCOc2cccc(Br)c2)c(OC)c1
InChIInChI=1S/C20H18BrNO5/c1-24-19-11-14(10-15(13-22)20(23)25-2)6-7-18(19)27-9-8-26-17-5-3-4-16(21)12-17/h3-7,10-12H,8-9H2,1-2H3/b15-10+
InChIKeyASXALXVCKNODSA-XNTDXEJSSA-N
XLogP4.00
TPSA77.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.27
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(3-bromophenoxy)ethyl (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 7506324
2-cyano-3-[3-methoxy-4-(2-phenoxyethoxy)phenyl]prop-2-enamide
CID 3518624
methyl 2-cyano-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 3437873
(E)-N-(3-bromophenyl)-2-cyano-3-(4-hexoxy-3-methoxyphenyl)prop-2-enamide
CID 19172479
methyl 4-[2-(3-bromophenoxy)ethoxy]-3-methoxybenzoate
CID 7694604
methyl (E)-2-cyano-3-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoate
CID 776338
methyl (E)-3-(4-acetyloxy-3-methoxyphenyl)-2-cyanoprop-2-enoate
CID 796992
methyl (E)-3-[4-[2-(2-bromophenoxy)acetyl]oxy-3-methoxyphenyl]-2-cyanoprop-2-enoate
CID 19173801
methyl 3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-2-cyanoprop-2-enoate
CID 3484231
3-[4-[2-(4-chlorophenoxy)ethoxy]-3-methoxyphenyl]-2-cyanoprop-2-enoic acid
CID 20991416
methyl (Z)-2-cyano-3-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enoate
CID 17388997
2-[[4-[13-[4-(2-cyano-4-methyl-3-oxopent-1-enyl)-2-methoxyphenoxy]tridecoxy]-3-methoxyphenyl]methylidene]-4-methyl-3-oxopentanenitrile
CID 139830815

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[4-[2-(3-bromophenoxy)ethoxy]-3-methoxyphenyl]-2-cyanoprop-2-enoate?
The IUPAC name of methyl (E)-3-[4-[2-(3-bromophenoxy)ethoxy]-3-methoxyphenyl]-2-cyanoprop-2-enoate (CID 35770710) is methyl (E)-3-[4-[2-(3-bromophenoxy)ethoxy]-3-methoxyphenyl]-2-cyanoprop-2-enoate.
What is the SMILES notation for methyl (E)-3-[4-[2-(3-bromophenoxy)ethoxy]-3-methoxyphenyl]-2-cyanoprop-2-enoate?
The canonical SMILES for methyl (E)-3-[4-[2-(3-bromophenoxy)ethoxy]-3-methoxyphenyl]-2-cyanoprop-2-enoate is COC(=O)/C(C#N)=C/c1ccc(OCCOc2cccc(Br)c2)c(OC)c1.
What is the InChIKey of methyl (E)-3-[4-[2-(3-bromophenoxy)ethoxy]-3-methoxyphenyl]-2-cyanoprop-2-enoate?
The InChIKey is ASXALXVCKNODSA-XNTDXEJSSA-N. The full InChI is InChI=1S/C20H18BrNO5/c1-24-19-11-14(10-15(13-22)20(23)25-2)6-7-18(19)27-9-8-26-17-5-3-4-16(21)12-17/h3-7,10-12H,8-9H2,1-2H3/b15-10+.
What are the key properties of methyl (E)-3-[4-[2-(3-bromophenoxy)ethoxy]-3-methoxyphenyl]-2-cyanoprop-2-enoate?
methyl (E)-3-[4-[2-(3-bromophenoxy)ethoxy]-3-methoxyphenyl]-2-cyanoprop-2-enoate has a molecular weight of 432.27 g/mol, XLogP of 4.00, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[4-[2-(3-bromophenoxy)ethoxy]-3-methoxyphenyl]-2-cyanoprop-2-enoate is sourced from PubChem (CID 35770710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).