4-[2-(3-carboxy-2,3-dichloroprop-2-enyl)phenyl]-2,3-dichlorobut-2-enoic acid

C14H10Cl4O4 — CID 149434235

IUPAC4-[2-(3-carboxy-2,3-dichloroprop-2-enyl)phenyl]-2,3-dichlorobut-2-enoic acid
SMILESO=C(O)C(Cl)=C(Cl)Cc1ccccc1CC(Cl)=C(Cl)C(=O)O
InChIInChI=1S/C14H10Cl4O4/c15-9(11(17)13(19)20)5-7-3-1-2-4-8(7)6-10(16)12(18)14(21)22/h1-4H,5-6H2,(H,19,20)(H,21,22)
InChIKeyHKYOKVYTJWJHJS-UHFFFAOYSA-N
MW384.04 g/mol
LogP4.32
Rot. Bonds6

About 4-[2-(3-carboxy-2,3-dichloroprop-2-enyl)phenyl]-2,3-dichlorobut-2-enoic acid

4-[2-(3-carboxy-2,3-dichloroprop-2-enyl)phenyl]-2,3-dichlorobut-2-enoic acid (PubChem CID 149434235) has the molecular formula C14H10Cl4O4 and a molecular weight of 384.04 g/mol. Its IUPAC name is 4-[2-(3-carboxy-2,3-dichloroprop-2-enyl)phenyl]-2,3-dichlorobut-2-enoic acid.

Molecular Properties

Compound Name4-[2-(3-carboxy-2,3-dichloroprop-2-enyl)phenyl]-2,3-dichlorobut-2-enoic acid
PubChem CID149434235
Molecular FormulaC14H10Cl4O4
Molecular Weight384.04 g/mol
Exact Mass381.93
IUPAC Name4-[2-(3-carboxy-2,3-dichloroprop-2-enyl)phenyl]-2,3-dichlorobut-2-enoic acid
SMILESO=C(O)C(Cl)=C(Cl)Cc1ccccc1CC(Cl)=C(Cl)C(=O)O
InChIInChI=1S/C14H10Cl4O4/c15-9(11(17)13(19)20)5-7-3-1-2-4-8(7)6-10(16)12(18)14(21)22/h1-4H,5-6H2,(H,19,20)(H,21,22)
InChIKeyHKYOKVYTJWJHJS-UHFFFAOYSA-N
XLogP4.32
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.04
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-carboxy-2,3-dichloroprop-2-enyl)phenyl]-2,3-dichlorobut-2-enoic acid?
The IUPAC name of 4-[2-(3-carboxy-2,3-dichloroprop-2-enyl)phenyl]-2,3-dichlorobut-2-enoic acid (CID 149434235) is 4-[2-(3-carboxy-2,3-dichloroprop-2-enyl)phenyl]-2,3-dichlorobut-2-enoic acid.
What is the SMILES notation for 4-[2-(3-carboxy-2,3-dichloroprop-2-enyl)phenyl]-2,3-dichlorobut-2-enoic acid?
The canonical SMILES for 4-[2-(3-carboxy-2,3-dichloroprop-2-enyl)phenyl]-2,3-dichlorobut-2-enoic acid is O=C(O)C(Cl)=C(Cl)Cc1ccccc1CC(Cl)=C(Cl)C(=O)O.
What is the InChIKey of 4-[2-(3-carboxy-2,3-dichloroprop-2-enyl)phenyl]-2,3-dichlorobut-2-enoic acid?
The InChIKey is HKYOKVYTJWJHJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Cl4O4/c15-9(11(17)13(19)20)5-7-3-1-2-4-8(7)6-10(16)12(18)14(21)22/h1-4H,5-6H2,(H,19,20)(H,21,22).
What are the key properties of 4-[2-(3-carboxy-2,3-dichloroprop-2-enyl)phenyl]-2,3-dichlorobut-2-enoic acid?
4-[2-(3-carboxy-2,3-dichloroprop-2-enyl)phenyl]-2,3-dichlorobut-2-enoic acid has a molecular weight of 384.04 g/mol, XLogP of 4.32, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-carboxy-2,3-dichloroprop-2-enyl)phenyl]-2,3-dichlorobut-2-enoic acid is sourced from PubChem (CID 149434235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).