2-[5-chloro-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-2-ethoxyphenoxy]acetic acid

C17H17ClO8 — CID 168599265

IUPAC2-[5-chloro-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-2-ethoxyphenoxy]acetic acid
SMILESCCOc1cc(C=C2C(=O)OC(C)(C)OC2=O)c(Cl)cc1OCC(=O)O
InChIInChI=1S/C17H17ClO8/c1-4-23-12-6-9(11(18)7-13(12)24-8-14(19)20)5-10-15(21)25-17(2,3)26-16(10)22/h5-7H,4,8H2,1-3H3,(H,19,20)
InChIKeyRVTFKPGJWONTTM-UHFFFAOYSA-N
MW384.77 g/mol
LogP2.42
Rot. Bonds6

About 2-[5-chloro-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-2-ethoxyphenoxy]acetic acid

2-[5-chloro-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-2-ethoxyphenoxy]acetic acid (PubChem CID 168599265) has the molecular formula C17H17ClO8 and a molecular weight of 384.77 g/mol. Its IUPAC name is 2-[5-chloro-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-2-ethoxyphenoxy]acetic acid.

Molecular Properties

Compound Name2-[5-chloro-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-2-ethoxyphenoxy]acetic acid
PubChem CID168599265
Molecular FormulaC17H17ClO8
Molecular Weight384.77 g/mol
Exact Mass384.06
IUPAC Name2-[5-chloro-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-2-ethoxyphenoxy]acetic acid
SMILESCCOc1cc(C=C2C(=O)OC(C)(C)OC2=O)c(Cl)cc1OCC(=O)O
InChIInChI=1S/C17H17ClO8/c1-4-23-12-6-9(11(18)7-13(12)24-8-14(19)20)5-10-15(21)25-17(2,3)26-16(10)22/h5-7H,4,8H2,1-3H3,(H,19,20)
InChIKeyRVTFKPGJWONTTM-UHFFFAOYSA-N
XLogP2.42
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.77
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[5-bromo-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-2-ethoxyphenoxy]acetate
CID 168599399
5-[(5-chloro-2-ethoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168600129
5-[(2-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168600345
[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-2-ethoxyphenyl] 2-chlorobenzoate
CID 168599681
5-[(2-bromo-5-ethoxy-4-propoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168599401
2-[5-bromo-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-2-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 168599385
2-[4-[(carbamothioylhydrazinylidene)methyl]-5-chloro-2-ethoxyphenoxy]acetic acid
CID 168535799
2-(5-chloro-4-formyl-2-methoxyphenoxy)acetic acid
CID 19575264
propan-2-yl 2-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-2-ethoxyphenoxy]acetate
CID 168599250
5-[(2,3-dibromo-4-butoxy-5-ethoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168599377
2-[2-chloro-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]phenoxy]acetamide
CID 168599937
5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 50884524

Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-2-ethoxyphenoxy]acetic acid?
The IUPAC name of 2-[5-chloro-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-2-ethoxyphenoxy]acetic acid (CID 168599265) is 2-[5-chloro-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-2-ethoxyphenoxy]acetic acid.
What is the SMILES notation for 2-[5-chloro-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-2-ethoxyphenoxy]acetic acid?
The canonical SMILES for 2-[5-chloro-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-2-ethoxyphenoxy]acetic acid is CCOc1cc(C=C2C(=O)OC(C)(C)OC2=O)c(Cl)cc1OCC(=O)O.
What is the InChIKey of 2-[5-chloro-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-2-ethoxyphenoxy]acetic acid?
The InChIKey is RVTFKPGJWONTTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClO8/c1-4-23-12-6-9(11(18)7-13(12)24-8-14(19)20)5-10-15(21)25-17(2,3)26-16(10)22/h5-7H,4,8H2,1-3H3,(H,19,20).
What are the key properties of 2-[5-chloro-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-2-ethoxyphenoxy]acetic acid?
2-[5-chloro-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-2-ethoxyphenoxy]acetic acid has a molecular weight of 384.77 g/mol, XLogP of 2.42, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-2-ethoxyphenoxy]acetic acid is sourced from PubChem (CID 168599265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).