(E)-4-(4,5-dichloro-2-propan-2-yloxyphenyl)-4-oxobut-2-enoic acid

C13H12Cl2O4 — CID 82553860

IUPAC(E)-4-(4,5-dichloro-2-propan-2-yloxyphenyl)-4-oxobut-2-enoic acid
SMILESCC(C)Oc1cc(Cl)c(Cl)cc1C(=O)/C=C/C(=O)O
InChIInChI=1S/C13H12Cl2O4/c1-7(2)19-12-6-10(15)9(14)5-8(12)11(16)3-4-13(17)18/h3-7H,1-2H3,(H,17,18)/b4-3+
InChIKeyWHDHVVXALJGZIH-ONEGZZNKSA-N
MW303.14 g/mol
LogP3.60
Rot. Bonds5

About (E)-4-(4,5-dichloro-2-propan-2-yloxyphenyl)-4-oxobut-2-enoic acid

(E)-4-(4,5-dichloro-2-propan-2-yloxyphenyl)-4-oxobut-2-enoic acid (PubChem CID 82553860) has the molecular formula C13H12Cl2O4 and a molecular weight of 303.14 g/mol. Its IUPAC name is (E)-4-(4,5-dichloro-2-propan-2-yloxyphenyl)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(4,5-dichloro-2-propan-2-yloxyphenyl)-4-oxobut-2-enoic acid
PubChem CID82553860
Molecular FormulaC13H12Cl2O4
Molecular Weight303.14 g/mol
Exact Mass302.01
IUPAC Name(E)-4-(4,5-dichloro-2-propan-2-yloxyphenyl)-4-oxobut-2-enoic acid
SMILESCC(C)Oc1cc(Cl)c(Cl)cc1C(=O)/C=C/C(=O)O
InChIInChI=1S/C13H12Cl2O4/c1-7(2)19-12-6-10(15)9(14)5-8(12)11(16)3-4-13(17)18/h3-7H,1-2H3,(H,17,18)/b4-3+
InChIKeyWHDHVVXALJGZIH-ONEGZZNKSA-N
XLogP3.60
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.14
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-(3,5-dichloro-2-propan-2-yloxyphenyl)-4-oxobut-2-enoic acid
CID 82267062
(E)-4-(4-chloro-2,5-dipropoxyphenyl)-4-oxobut-2-enoic acid
CID 82551618
5-chloro-4-fluoro-2-propan-2-yloxybenzoic acid
CID 118331973
1-[2-chloro-4,5-di(propan-2-yloxy)phenyl]ethanone
CID 82268179
cyclohexyl-(4,5-dichloro-2-propan-2-yloxyphenyl)methanone
CID 82553847
5-chloro-2-methoxy-4-propan-2-yloxybenzoic acid
CID 54184190
2-chloro-5-iodo-4-propan-2-yloxybenzoic acid
CID 58801717
2-[4-chloro-2,5-di(propan-2-yloxy)phenyl]acetic acid
CID 82267978
propan-2-yl 5-chloro-4-methyl-2-propan-2-yloxybenzoate
CID 82553210
4-(2-chloro-4-methoxyphenyl)-4-oxobut-2-enoic acid
CID 77055038
4-(2-methoxy-5-methylphenyl)-4-oxobut-2-enoic acid
CID 77055045
(E)-4-[5-methyl-2-(2-methylpropoxy)phenyl]-4-oxobut-2-enoic acid
CID 82052018

Frequently Asked Questions

What is the IUPAC name of (E)-4-(4,5-dichloro-2-propan-2-yloxyphenyl)-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-(4,5-dichloro-2-propan-2-yloxyphenyl)-4-oxobut-2-enoic acid (CID 82553860) is (E)-4-(4,5-dichloro-2-propan-2-yloxyphenyl)-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-(4,5-dichloro-2-propan-2-yloxyphenyl)-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-(4,5-dichloro-2-propan-2-yloxyphenyl)-4-oxobut-2-enoic acid is CC(C)Oc1cc(Cl)c(Cl)cc1C(=O)/C=C/C(=O)O.
What is the InChIKey of (E)-4-(4,5-dichloro-2-propan-2-yloxyphenyl)-4-oxobut-2-enoic acid?
The InChIKey is WHDHVVXALJGZIH-ONEGZZNKSA-N. The full InChI is InChI=1S/C13H12Cl2O4/c1-7(2)19-12-6-10(15)9(14)5-8(12)11(16)3-4-13(17)18/h3-7H,1-2H3,(H,17,18)/b4-3+.
What are the key properties of (E)-4-(4,5-dichloro-2-propan-2-yloxyphenyl)-4-oxobut-2-enoic acid?
(E)-4-(4,5-dichloro-2-propan-2-yloxyphenyl)-4-oxobut-2-enoic acid has a molecular weight of 303.14 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(4,5-dichloro-2-propan-2-yloxyphenyl)-4-oxobut-2-enoic acid is sourced from PubChem (CID 82553860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).