(5-acetyl-2-ethoxyphenyl)methyl 3-(5-bromofuran-2-yl)prop-2-enoate

C18H17BrO5 — CID 71953426

IUPAC(5-acetyl-2-ethoxyphenyl)methyl 3-(5-bromofuran-2-yl)prop-2-enoate
SMILESCCOc1ccc(C(C)=O)cc1COC(=O)C=Cc1ccc(Br)o1
InChIInChI=1S/C18H17BrO5/c1-3-22-16-7-4-13(12(2)20)10-14(16)11-23-18(21)9-6-15-5-8-17(19)24-15/h4-10H,3,11H2,1-2H3
InChIKeyYRTMFXGEEAAVSP-UHFFFAOYSA-N
MW393.23 g/mol
LogP4.40
Rot. Bonds7

About (5-acetyl-2-ethoxyphenyl)methyl 3-(5-bromofuran-2-yl)prop-2-enoate

(5-acetyl-2-ethoxyphenyl)methyl 3-(5-bromofuran-2-yl)prop-2-enoate (PubChem CID 71953426) has the molecular formula C18H17BrO5 and a molecular weight of 393.23 g/mol. Its IUPAC name is (5-acetyl-2-ethoxyphenyl)methyl 3-(5-bromofuran-2-yl)prop-2-enoate.

Molecular Properties

Compound Name(5-acetyl-2-ethoxyphenyl)methyl 3-(5-bromofuran-2-yl)prop-2-enoate
PubChem CID71953426
Molecular FormulaC18H17BrO5
Molecular Weight393.23 g/mol
Exact Mass392.03
IUPAC Name(5-acetyl-2-ethoxyphenyl)methyl 3-(5-bromofuran-2-yl)prop-2-enoate
SMILESCCOc1ccc(C(C)=O)cc1COC(=O)C=Cc1ccc(Br)o1
InChIInChI=1S/C18H17BrO5/c1-3-22-16-7-4-13(12(2)20)10-14(16)11-23-18(21)9-6-15-5-8-17(19)24-15/h4-10H,3,11H2,1-2H3
InChIKeyYRTMFXGEEAAVSP-UHFFFAOYSA-N
XLogP4.40
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.23
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2-methoxy-5-methylphenyl)methyl (E)-3-(5-bromofuran-2-yl)prop-2-enoate
CID 7604103
(5-acetyl-2-ethoxyphenyl)methyl (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8661007
(5-acetyl-2-methoxyphenyl)methyl (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoate
CID 7683917
(5-acetyl-2-ethoxyphenyl)methyl 3,4-dimethoxybenzoate
CID 2630514
(5-acetyl-2-methoxyphenyl)methyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 6087705
(E)-3-(5-bromofuran-2-yl)-N-(2,5-diethoxyphenyl)prop-2-enamide
CID 26663841
(5-acetyl-2-ethoxyphenyl)methyl (E)-3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate
CID 2128970
(3,4-dichlorophenyl)methyl (E)-3-(5-bromofuran-2-yl)prop-2-enoate
CID 7875213
(5-acetyl-2-ethoxyphenyl)methyl 3,5-dimethoxybenzoate
CID 2629792
methyl 3-(5-bromofuran-2-yl)prop-2-enoate
CID 66591461
[2-(4-methoxyphenyl)-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
CID 2379769
(5-acetyl-2-ethoxyphenyl)methyl 4-(2-amino-2-oxoethoxy)benzoate
CID 8678567

Frequently Asked Questions

What is the IUPAC name of (5-acetyl-2-ethoxyphenyl)methyl 3-(5-bromofuran-2-yl)prop-2-enoate?
The IUPAC name of (5-acetyl-2-ethoxyphenyl)methyl 3-(5-bromofuran-2-yl)prop-2-enoate (CID 71953426) is (5-acetyl-2-ethoxyphenyl)methyl 3-(5-bromofuran-2-yl)prop-2-enoate.
What is the SMILES notation for (5-acetyl-2-ethoxyphenyl)methyl 3-(5-bromofuran-2-yl)prop-2-enoate?
The canonical SMILES for (5-acetyl-2-ethoxyphenyl)methyl 3-(5-bromofuran-2-yl)prop-2-enoate is CCOc1ccc(C(C)=O)cc1COC(=O)C=Cc1ccc(Br)o1.
What is the InChIKey of (5-acetyl-2-ethoxyphenyl)methyl 3-(5-bromofuran-2-yl)prop-2-enoate?
The InChIKey is YRTMFXGEEAAVSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrO5/c1-3-22-16-7-4-13(12(2)20)10-14(16)11-23-18(21)9-6-15-5-8-17(19)24-15/h4-10H,3,11H2,1-2H3.
What are the key properties of (5-acetyl-2-ethoxyphenyl)methyl 3-(5-bromofuran-2-yl)prop-2-enoate?
(5-acetyl-2-ethoxyphenyl)methyl 3-(5-bromofuran-2-yl)prop-2-enoate has a molecular weight of 393.23 g/mol, XLogP of 4.40, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-acetyl-2-ethoxyphenyl)methyl 3-(5-bromofuran-2-yl)prop-2-enoate is sourced from PubChem (CID 71953426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).