(E)-2-(3-bromophenyl)-5-chloro-2-ethoxycarbonyl-4-methylpent-4-enoic acid

C15H16BrClO4 — CID 106440924

IUPAC(E)-2-(3-bromophenyl)-5-chloro-2-ethoxycarbonyl-4-methylpent-4-enoic acid
SMILESCCOC(=O)C(C/C(C)=C/Cl)(C(=O)O)c1cccc(Br)c1
InChIInChI=1S/C15H16BrClO4/c1-3-21-14(20)15(13(18)19,8-10(2)9-17)11-5-4-6-12(16)7-11/h4-7,9H,3,8H2,1-2H3,(H,18,19)/b10-9+
InChIKeyJWRXFCOKQZUCSL-MDZDMXLPSA-N
MW375.65 g/mol
LogP3.87
Rot. Bonds6

About (E)-2-(3-bromophenyl)-5-chloro-2-ethoxycarbonyl-4-methylpent-4-enoic acid

(E)-2-(3-bromophenyl)-5-chloro-2-ethoxycarbonyl-4-methylpent-4-enoic acid (PubChem CID 106440924) has the molecular formula C15H16BrClO4 and a molecular weight of 375.65 g/mol. Its IUPAC name is (E)-2-(3-bromophenyl)-5-chloro-2-ethoxycarbonyl-4-methylpent-4-enoic acid.

Molecular Properties

Compound Name(E)-2-(3-bromophenyl)-5-chloro-2-ethoxycarbonyl-4-methylpent-4-enoic acid
PubChem CID106440924
Molecular FormulaC15H16BrClO4
Molecular Weight375.65 g/mol
Exact Mass373.99
IUPAC Name(E)-2-(3-bromophenyl)-5-chloro-2-ethoxycarbonyl-4-methylpent-4-enoic acid
SMILESCCOC(=O)C(C/C(C)=C/Cl)(C(=O)O)c1cccc(Br)c1
InChIInChI=1S/C15H16BrClO4/c1-3-21-14(20)15(13(18)19,8-10(2)9-17)11-5-4-6-12(16)7-11/h4-7,9H,3,8H2,1-2H3,(H,18,19)/b10-9+
InChIKeyJWRXFCOKQZUCSL-MDZDMXLPSA-N
XLogP3.87
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.65
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-(3-bromophenyl)-3-ethoxy-2-(methoxymethyl)-3-oxopropanoic acid
CID 113361923
2-(3-bromophenyl)-2-ethoxycarbonylhex-5-enoic acid
CID 103975043
2-(3-bromophenyl)-2-ethoxycarbonyl-4,4-difluorobutanoic acid
CID 103975040
(E)-5-chloro-2-ethoxycarbonyl-2-(3-fluorophenyl)pent-4-enoic acid
CID 107902577
2-(3-chlorophenyl)-2-ethoxycarbonyl-4,4,4-trifluorobutanoic acid
CID 103974959
2-ethoxycarbonyl-2-(3-methylphenyl)hexanoic acid
CID 103974851
2-ethoxycarbonyl-5-methyl-2-(3-methylphenyl)hex-5-enoic acid
CID 114477828
ethyl 3-(3-bromophenyl)-3-(diethylamino)butanoate
CID 64539273
2-(4-bromophenyl)-2-ethoxycarbonyl-4-hydroxybutanoic acid
CID 103975020
2-ethoxycarbonyl-4,5-dihydroxy-2-(3-methylphenyl)pentanoic acid
CID 103974849
ethyl 2-(3-bromophenyl)-2-(prop-2-ynylamino)propanoate
CID 62367212
diethyl 2-ethyl-2-(3-fluorophenyl)propanedioate
CID 103973181

Frequently Asked Questions

What is the IUPAC name of (E)-2-(3-bromophenyl)-5-chloro-2-ethoxycarbonyl-4-methylpent-4-enoic acid?
The IUPAC name of (E)-2-(3-bromophenyl)-5-chloro-2-ethoxycarbonyl-4-methylpent-4-enoic acid (CID 106440924) is (E)-2-(3-bromophenyl)-5-chloro-2-ethoxycarbonyl-4-methylpent-4-enoic acid.
What is the SMILES notation for (E)-2-(3-bromophenyl)-5-chloro-2-ethoxycarbonyl-4-methylpent-4-enoic acid?
The canonical SMILES for (E)-2-(3-bromophenyl)-5-chloro-2-ethoxycarbonyl-4-methylpent-4-enoic acid is CCOC(=O)C(C/C(C)=C/Cl)(C(=O)O)c1cccc(Br)c1.
What is the InChIKey of (E)-2-(3-bromophenyl)-5-chloro-2-ethoxycarbonyl-4-methylpent-4-enoic acid?
The InChIKey is JWRXFCOKQZUCSL-MDZDMXLPSA-N. The full InChI is InChI=1S/C15H16BrClO4/c1-3-21-14(20)15(13(18)19,8-10(2)9-17)11-5-4-6-12(16)7-11/h4-7,9H,3,8H2,1-2H3,(H,18,19)/b10-9+.
What are the key properties of (E)-2-(3-bromophenyl)-5-chloro-2-ethoxycarbonyl-4-methylpent-4-enoic acid?
(E)-2-(3-bromophenyl)-5-chloro-2-ethoxycarbonyl-4-methylpent-4-enoic acid has a molecular weight of 375.65 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(3-bromophenyl)-5-chloro-2-ethoxycarbonyl-4-methylpent-4-enoic acid is sourced from PubChem (CID 106440924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).