1-O-(2,4-dichlorophenyl) 4-O-(3-methylbutan-2-yl) (E)-but-2-enedioate

C15H16Cl2O4 — CID 91701225

IUPAC1-O-(2,4-dichlorophenyl) 4-O-(3-methylbutan-2-yl) (E)-but-2-enedioate
SMILESCC(C)C(C)OC(=O)/C=C/C(=O)Oc1ccc(Cl)cc1Cl
InChIInChI=1S/C15H16Cl2O4/c1-9(2)10(3)20-14(18)6-7-15(19)21-13-5-4-11(16)8-12(13)17/h4-10H,1-3H3/b7-6+
InChIKeyOGYGXLXKIAPJHA-VOTSOKGWSA-N
MW331.20 g/mol
LogP4.04
Rot. Bonds5

About 1-O-(2,4-dichlorophenyl) 4-O-(3-methylbutan-2-yl) (E)-but-2-enedioate

1-O-(2,4-dichlorophenyl) 4-O-(3-methylbutan-2-yl) (E)-but-2-enedioate (PubChem CID 91701225) has the molecular formula C15H16Cl2O4 and a molecular weight of 331.20 g/mol. Its IUPAC name is 1-O-(2,4-dichlorophenyl) 4-O-(3-methylbutan-2-yl) (E)-but-2-enedioate.

Molecular Properties

Compound Name1-O-(2,4-dichlorophenyl) 4-O-(3-methylbutan-2-yl) (E)-but-2-enedioate
PubChem CID91701225
Molecular FormulaC15H16Cl2O4
Molecular Weight331.20 g/mol
Exact Mass330.04
IUPAC Name1-O-(2,4-dichlorophenyl) 4-O-(3-methylbutan-2-yl) (E)-but-2-enedioate
SMILESCC(C)C(C)OC(=O)/C=C/C(=O)Oc1ccc(Cl)cc1Cl
InChIInChI=1S/C15H16Cl2O4/c1-9(2)10(3)20-14(18)6-7-15(19)21-13-5-4-11(16)8-12(13)17/h4-10H,1-3H3/b7-6+
InChIKeyOGYGXLXKIAPJHA-VOTSOKGWSA-N
XLogP4.04
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.20
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-O-(3-chlorophenyl) 4-O-(2,4-dichlorophenyl) (E)-but-2-enedioate
CID 91734070
(2,4-dichlorophenyl) 3-(4-methoxyphenyl)prop-2-enoate
CID 774847
2,4-dichloro-1-(1-chloro-3-methylbut-1-en-2-yl)oxybenzene
CID 54454428
(2,4-dichlorophenyl) 3-(4-fluorophenyl)prop-2-enoate
CID 918157
(2,4-dichlorophenyl) pent-3-enoate
CID 174799390
bis(2,4-dichlorophenyl) pentanedioate
CID 91739168
3-(2,4-dichlorophenoxy)but-2-enoic acid
CID 139622057
3-(2,4-dichlorophenoxy)but-2-enoyl chloride
CID 139622060
[(2S,3R)-2-(2,4-dichlorophenoxy)-4-methylpentan-3-yl] (2S)-2-aminopropanoate
CID 121462474
2-(2,4-dichlorophenoxy)propanoic acid
CID 8427
2-(2,4-dichlorophenoxy)propanoyl chloride
CID 14303380
azane;2-(2,4-dichlorophenoxy)propanoic acid
CID 173303839

Frequently Asked Questions

What is the IUPAC name of 1-O-(2,4-dichlorophenyl) 4-O-(3-methylbutan-2-yl) (E)-but-2-enedioate?
The IUPAC name of 1-O-(2,4-dichlorophenyl) 4-O-(3-methylbutan-2-yl) (E)-but-2-enedioate (CID 91701225) is 1-O-(2,4-dichlorophenyl) 4-O-(3-methylbutan-2-yl) (E)-but-2-enedioate.
What is the SMILES notation for 1-O-(2,4-dichlorophenyl) 4-O-(3-methylbutan-2-yl) (E)-but-2-enedioate?
The canonical SMILES for 1-O-(2,4-dichlorophenyl) 4-O-(3-methylbutan-2-yl) (E)-but-2-enedioate is CC(C)C(C)OC(=O)/C=C/C(=O)Oc1ccc(Cl)cc1Cl.
What is the InChIKey of 1-O-(2,4-dichlorophenyl) 4-O-(3-methylbutan-2-yl) (E)-but-2-enedioate?
The InChIKey is OGYGXLXKIAPJHA-VOTSOKGWSA-N. The full InChI is InChI=1S/C15H16Cl2O4/c1-9(2)10(3)20-14(18)6-7-15(19)21-13-5-4-11(16)8-12(13)17/h4-10H,1-3H3/b7-6+.
What are the key properties of 1-O-(2,4-dichlorophenyl) 4-O-(3-methylbutan-2-yl) (E)-but-2-enedioate?
1-O-(2,4-dichlorophenyl) 4-O-(3-methylbutan-2-yl) (E)-but-2-enedioate has a molecular weight of 331.20 g/mol, XLogP of 4.04, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2,4-dichlorophenyl) 4-O-(3-methylbutan-2-yl) (E)-but-2-enedioate is sourced from PubChem (CID 91701225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).