butyl (E)-3-[5-(4-bromophenyl)furan-2-yl]-2-cyanoprop-2-enoate

C18H16BrNO3 — CID 5292135

IUPACbutyl (E)-3-[5-(4-bromophenyl)furan-2-yl]-2-cyanoprop-2-enoate
SMILESCCCCOC(=O)/C(C#N)=C/c1ccc(-c2ccc(Br)cc2)o1
InChIInChI=1S/C18H16BrNO3/c1-2-3-10-22-18(21)14(12-20)11-16-8-9-17(23-16)13-4-6-15(19)7-5-13/h4-9,11H,2-3,10H2,1H3/b14-11+
InChIKeyTXWZMVYTJBPUTG-SDNWHVSQSA-N
MW374.23 g/mol
LogP4.96
Rot. Bonds6

About butyl (E)-3-[5-(4-bromophenyl)furan-2-yl]-2-cyanoprop-2-enoate

butyl (E)-3-[5-(4-bromophenyl)furan-2-yl]-2-cyanoprop-2-enoate (PubChem CID 5292135) has the molecular formula C18H16BrNO3 and a molecular weight of 374.23 g/mol. Its IUPAC name is butyl (E)-3-[5-(4-bromophenyl)furan-2-yl]-2-cyanoprop-2-enoate.

Molecular Properties

Compound Namebutyl (E)-3-[5-(4-bromophenyl)furan-2-yl]-2-cyanoprop-2-enoate
PubChem CID5292135
Molecular FormulaC18H16BrNO3
Molecular Weight374.23 g/mol
Exact Mass373.03
IUPAC Namebutyl (E)-3-[5-(4-bromophenyl)furan-2-yl]-2-cyanoprop-2-enoate
SMILESCCCCOC(=O)/C(C#N)=C/c1ccc(-c2ccc(Br)cc2)o1
InChIInChI=1S/C18H16BrNO3/c1-2-3-10-22-18(21)14(12-20)11-16-8-9-17(23-16)13-4-6-15(19)7-5-13/h4-9,11H,2-3,10H2,1H3/b14-11+
InChIKeyTXWZMVYTJBPUTG-SDNWHVSQSA-N
XLogP4.96
TPSA63.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.23
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

heptyl 3-[5-(4-chlorophenyl)furan-2-yl]-2-cyanoprop-2-enoate
CID 5221844
butyl 4-[5-[(Z)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]furan-2-yl]benzoate
CID 6370746
decyl 4-[5-[(E)-2-cyano-3-decoxy-3-oxoprop-1-enyl]furan-2-yl]benzoate
CID 6238287
3-[5-(4-bromophenyl)furan-2-yl]-2-cyanoprop-2-enamide
CID 2866324
(E)-3-[5-(4-bromophenyl)furan-2-yl]-2-cyano-N,N-diethylprop-2-enamide
CID 1050401
ethyl 4-[5-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)furan-2-yl]benzoate
CID 3736481
propyl 2-cyano-3-(5-methylfuran-2-yl)prop-2-enoate
CID 72595600
pyridin-1-ium-1-yl (Z)-3-[5-(4-bromophenyl)furan-2-yl]-2-cyanoprop-2-enoate
CID 22300232
ethyl 4-[5-[(Z)-2-cyano-3-[2-(dimethylamino)ethoxy]-3-oxoprop-1-enyl]furan-2-yl]benzoate
CID 6999719
(E)-3-[5-(4-bromophenyl)furan-2-yl]-2-cyanoprop-2-enethioamide
CID 772459
ethyl (E)-3-[5-(4-bromophenyl)furan-2-yl]-2-methylprop-2-enoate
CID 104503771
(Z)-3-[5-(4-bromophenyl)furan-2-yl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 2188253

Frequently Asked Questions

What is the IUPAC name of butyl (E)-3-[5-(4-bromophenyl)furan-2-yl]-2-cyanoprop-2-enoate?
The IUPAC name of butyl (E)-3-[5-(4-bromophenyl)furan-2-yl]-2-cyanoprop-2-enoate (CID 5292135) is butyl (E)-3-[5-(4-bromophenyl)furan-2-yl]-2-cyanoprop-2-enoate.
What is the SMILES notation for butyl (E)-3-[5-(4-bromophenyl)furan-2-yl]-2-cyanoprop-2-enoate?
The canonical SMILES for butyl (E)-3-[5-(4-bromophenyl)furan-2-yl]-2-cyanoprop-2-enoate is CCCCOC(=O)/C(C#N)=C/c1ccc(-c2ccc(Br)cc2)o1.
What is the InChIKey of butyl (E)-3-[5-(4-bromophenyl)furan-2-yl]-2-cyanoprop-2-enoate?
The InChIKey is TXWZMVYTJBPUTG-SDNWHVSQSA-N. The full InChI is InChI=1S/C18H16BrNO3/c1-2-3-10-22-18(21)14(12-20)11-16-8-9-17(23-16)13-4-6-15(19)7-5-13/h4-9,11H,2-3,10H2,1H3/b14-11+.
What are the key properties of butyl (E)-3-[5-(4-bromophenyl)furan-2-yl]-2-cyanoprop-2-enoate?
butyl (E)-3-[5-(4-bromophenyl)furan-2-yl]-2-cyanoprop-2-enoate has a molecular weight of 374.23 g/mol, XLogP of 4.96, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (E)-3-[5-(4-bromophenyl)furan-2-yl]-2-cyanoprop-2-enoate is sourced from PubChem (CID 5292135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).