methyl (E)-4-(2-chloro-4-ethoxyphenyl)-4-oxobut-2-enoate

C13H13ClO4 — CID 82551811

IUPACmethyl (E)-4-(2-chloro-4-ethoxyphenyl)-4-oxobut-2-enoate
SMILESCCOc1ccc(C(=O)/C=C/C(=O)OC)c(Cl)c1
InChIInChI=1S/C13H13ClO4/c1-3-18-9-4-5-10(11(14)8-9)12(15)6-7-13(16)17-2/h4-8H,3H2,1-2H3/b7-6+
InChIKeyKGZTUNHZGRDUFP-VOTSOKGWSA-N
MW268.70 g/mol
LogP2.65
Rot. Bonds5

About methyl (E)-4-(2-chloro-4-ethoxyphenyl)-4-oxobut-2-enoate

methyl (E)-4-(2-chloro-4-ethoxyphenyl)-4-oxobut-2-enoate (PubChem CID 82551811) has the molecular formula C13H13ClO4 and a molecular weight of 268.70 g/mol. Its IUPAC name is methyl (E)-4-(2-chloro-4-ethoxyphenyl)-4-oxobut-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-(2-chloro-4-ethoxyphenyl)-4-oxobut-2-enoate
PubChem CID82551811
Molecular FormulaC13H13ClO4
Molecular Weight268.70 g/mol
Exact Mass268.05
IUPAC Namemethyl (E)-4-(2-chloro-4-ethoxyphenyl)-4-oxobut-2-enoate
SMILESCCOc1ccc(C(=O)/C=C/C(=O)OC)c(Cl)c1
InChIInChI=1S/C13H13ClO4/c1-3-18-9-4-5-10(11(14)8-9)12(15)6-7-13(16)17-2/h4-8H,3H2,1-2H3/b7-6+
InChIKeyKGZTUNHZGRDUFP-VOTSOKGWSA-N
XLogP2.65
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.70
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(2-chloro-4-methoxyphenyl)-4-oxobut-2-enoic acid
CID 77055038
4-chloro-1-(2-chloro-4-ethoxyphenyl)butan-1-one
CID 82267613
(2-chloro-4-ethoxyphenyl)-cyclopropylmethanone
CID 82267627
3-bromo-1-(2-chloro-4-ethoxyphenyl)propan-1-one
CID 134624497
methyl (E)-3-(4-ethoxyphenyl)prop-2-enoate
CID 13208556
(E)-1-(2,4-dichlorophenyl)-3-ethoxyprop-2-en-1-one
CID 60869996
2-chloro-4-ethoxy-1-ethylbenzene
CID 21064451
(E)-1-(2-chloro-4-methoxyphenyl)-3-phenylprop-2-en-1-one
CID 82638845
ethane;methyl (E)-3-[5-ethoxy-2-(2-hydroxyethoxy)phenyl]prop-2-enoate
CID 142930615
ethyl 2-chloro-4-propoxybenzoate
CID 82551799
4-ethoxy-N'-(4-ethoxy-2-hydroxybenzoyl)-2-hydroxybenzohydrazide
CID 20557201
1-(2-bromo-4-ethoxyphenyl)prop-2-en-1-one
CID 103522548

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-(2-chloro-4-ethoxyphenyl)-4-oxobut-2-enoate?
The IUPAC name of methyl (E)-4-(2-chloro-4-ethoxyphenyl)-4-oxobut-2-enoate (CID 82551811) is methyl (E)-4-(2-chloro-4-ethoxyphenyl)-4-oxobut-2-enoate.
What is the SMILES notation for methyl (E)-4-(2-chloro-4-ethoxyphenyl)-4-oxobut-2-enoate?
The canonical SMILES for methyl (E)-4-(2-chloro-4-ethoxyphenyl)-4-oxobut-2-enoate is CCOc1ccc(C(=O)/C=C/C(=O)OC)c(Cl)c1.
What is the InChIKey of methyl (E)-4-(2-chloro-4-ethoxyphenyl)-4-oxobut-2-enoate?
The InChIKey is KGZTUNHZGRDUFP-VOTSOKGWSA-N. The full InChI is InChI=1S/C13H13ClO4/c1-3-18-9-4-5-10(11(14)8-9)12(15)6-7-13(16)17-2/h4-8H,3H2,1-2H3/b7-6+.
What are the key properties of methyl (E)-4-(2-chloro-4-ethoxyphenyl)-4-oxobut-2-enoate?
methyl (E)-4-(2-chloro-4-ethoxyphenyl)-4-oxobut-2-enoate has a molecular weight of 268.70 g/mol, XLogP of 2.65, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-(2-chloro-4-ethoxyphenyl)-4-oxobut-2-enoate is sourced from PubChem (CID 82551811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).