(3,4-dichlorophenyl)methyl (E)-3-(5-bromofuran-2-yl)prop-2-enoate

C14H9BrCl2O3 — CID 7875213

IUPAC(3,4-dichlorophenyl)methyl (E)-3-(5-bromofuran-2-yl)prop-2-enoate
SMILESO=C(/C=C/c1ccc(Br)o1)OCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H9BrCl2O3/c15-13-5-2-10(20-13)3-6-14(18)19-8-9-1-4-11(16)12(17)7-9/h1-7H,8H2/b6-3+
InChIKeyNMKCMHJMZWHPQU-ZZXKWVIFSA-N
MW376.03 g/mol
LogP5.11
Rot. Bonds4

About (3,4-dichlorophenyl)methyl (E)-3-(5-bromofuran-2-yl)prop-2-enoate

(3,4-dichlorophenyl)methyl (E)-3-(5-bromofuran-2-yl)prop-2-enoate (PubChem CID 7875213) has the molecular formula C14H9BrCl2O3 and a molecular weight of 376.03 g/mol. Its IUPAC name is (3,4-dichlorophenyl)methyl (E)-3-(5-bromofuran-2-yl)prop-2-enoate.

Molecular Properties

Compound Name(3,4-dichlorophenyl)methyl (E)-3-(5-bromofuran-2-yl)prop-2-enoate
PubChem CID7875213
Molecular FormulaC14H9BrCl2O3
Molecular Weight376.03 g/mol
Exact Mass373.91
IUPAC Name(3,4-dichlorophenyl)methyl (E)-3-(5-bromofuran-2-yl)prop-2-enoate
SMILESO=C(/C=C/c1ccc(Br)o1)OCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H9BrCl2O3/c15-13-5-2-10(20-13)3-6-14(18)19-8-9-1-4-11(16)12(17)7-9/h1-7H,8H2/b6-3+
InChIKeyNMKCMHJMZWHPQU-ZZXKWVIFSA-N
XLogP5.11
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.03
LogP ≤ 55.11
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

(3-nitrophenyl)methyl 3-(5-bromofuran-2-yl)prop-2-enoate
CID 3886204
[4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl (E)-3-(5-bromofuran-2-yl)prop-2-enoate
CID 8933026
(3,4-dichlorophenyl)methyl (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate
CID 30129372
[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl (E)-3-(5-bromofuran-2-yl)prop-2-enoate
CID 30928179
[2-(3,5-dichloroanilino)-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
CID 2348270
(2-methoxy-5-methylphenyl)methyl (E)-3-(5-bromofuran-2-yl)prop-2-enoate
CID 7604103
methyl 3-(5-bromofuran-2-yl)prop-2-enoate
CID 66591461
(3,4-dichlorophenyl)methyl (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate
CID 43040848
[2-(benzhydrylamino)-2-oxoethyl] 3-(5-bromofuran-2-yl)prop-2-enoate
CID 3620266
(3,4-dichlorophenyl)methyl (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate
CID 41218908
(5-acetyl-2-ethoxyphenyl)methyl 3-(5-bromofuran-2-yl)prop-2-enoate
CID 71953426
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl (E)-3-(5-bromofuran-2-yl)prop-2-enoate
CID 6212241

Frequently Asked Questions

What is the IUPAC name of (3,4-dichlorophenyl)methyl (E)-3-(5-bromofuran-2-yl)prop-2-enoate?
The IUPAC name of (3,4-dichlorophenyl)methyl (E)-3-(5-bromofuran-2-yl)prop-2-enoate (CID 7875213) is (3,4-dichlorophenyl)methyl (E)-3-(5-bromofuran-2-yl)prop-2-enoate.
What is the SMILES notation for (3,4-dichlorophenyl)methyl (E)-3-(5-bromofuran-2-yl)prop-2-enoate?
The canonical SMILES for (3,4-dichlorophenyl)methyl (E)-3-(5-bromofuran-2-yl)prop-2-enoate is O=C(/C=C/c1ccc(Br)o1)OCc1ccc(Cl)c(Cl)c1.
What is the InChIKey of (3,4-dichlorophenyl)methyl (E)-3-(5-bromofuran-2-yl)prop-2-enoate?
The InChIKey is NMKCMHJMZWHPQU-ZZXKWVIFSA-N. The full InChI is InChI=1S/C14H9BrCl2O3/c15-13-5-2-10(20-13)3-6-14(18)19-8-9-1-4-11(16)12(17)7-9/h1-7H,8H2/b6-3+.
What are the key properties of (3,4-dichlorophenyl)methyl (E)-3-(5-bromofuran-2-yl)prop-2-enoate?
(3,4-dichlorophenyl)methyl (E)-3-(5-bromofuran-2-yl)prop-2-enoate has a molecular weight of 376.03 g/mol, XLogP of 5.11, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dichlorophenyl)methyl (E)-3-(5-bromofuran-2-yl)prop-2-enoate is sourced from PubChem (CID 7875213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).