2-[3-(carboxymethoxy)-2,6-dichlorophenyl]-3-(2-chlorophenyl)prop-2-enoic acid

C17H11Cl3O5 — CID 91222796

IUPAC2-[3-(carboxymethoxy)-2,6-dichlorophenyl]-3-(2-chlorophenyl)prop-2-enoic acid
SMILESO=C(O)COc1ccc(Cl)c(C(=Cc2ccccc2Cl)C(=O)O)c1Cl
InChIInChI=1S/C17H11Cl3O5/c18-11-4-2-1-3-9(11)7-10(17(23)24)15-12(19)5-6-13(16(15)20)25-8-14(21)22/h1-7H,8H2,(H,21,22)(H,23,24)
InChIKeyKERQHLKWRKZWHI-UHFFFAOYSA-N
MW401.63 g/mol
LogP4.74
Rot. Bonds6

About 2-[3-(carboxymethoxy)-2,6-dichlorophenyl]-3-(2-chlorophenyl)prop-2-enoic acid

2-[3-(carboxymethoxy)-2,6-dichlorophenyl]-3-(2-chlorophenyl)prop-2-enoic acid (PubChem CID 91222796) has the molecular formula C17H11Cl3O5 and a molecular weight of 401.63 g/mol. Its IUPAC name is 2-[3-(carboxymethoxy)-2,6-dichlorophenyl]-3-(2-chlorophenyl)prop-2-enoic acid.

Molecular Properties

Compound Name2-[3-(carboxymethoxy)-2,6-dichlorophenyl]-3-(2-chlorophenyl)prop-2-enoic acid
PubChem CID91222796
Molecular FormulaC17H11Cl3O5
Molecular Weight401.63 g/mol
Exact Mass399.97
IUPAC Name2-[3-(carboxymethoxy)-2,6-dichlorophenyl]-3-(2-chlorophenyl)prop-2-enoic acid
SMILESO=C(O)COc1ccc(Cl)c(C(=Cc2ccccc2Cl)C(=O)O)c1Cl
InChIInChI=1S/C17H11Cl3O5/c18-11-4-2-1-3-9(11)7-10(17(23)24)15-12(19)5-6-13(16(15)20)25-8-14(21)22/h1-7H,8H2,(H,21,22)(H,23,24)
InChIKeyKERQHLKWRKZWHI-UHFFFAOYSA-N
XLogP4.74
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.63
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(carboxymethoxy)-2,6-dichlorophenyl]-3-(2-chlorophenyl)prop-2-enoic acid?
The IUPAC name of 2-[3-(carboxymethoxy)-2,6-dichlorophenyl]-3-(2-chlorophenyl)prop-2-enoic acid (CID 91222796) is 2-[3-(carboxymethoxy)-2,6-dichlorophenyl]-3-(2-chlorophenyl)prop-2-enoic acid.
What is the SMILES notation for 2-[3-(carboxymethoxy)-2,6-dichlorophenyl]-3-(2-chlorophenyl)prop-2-enoic acid?
The canonical SMILES for 2-[3-(carboxymethoxy)-2,6-dichlorophenyl]-3-(2-chlorophenyl)prop-2-enoic acid is O=C(O)COc1ccc(Cl)c(C(=Cc2ccccc2Cl)C(=O)O)c1Cl.
What is the InChIKey of 2-[3-(carboxymethoxy)-2,6-dichlorophenyl]-3-(2-chlorophenyl)prop-2-enoic acid?
The InChIKey is KERQHLKWRKZWHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11Cl3O5/c18-11-4-2-1-3-9(11)7-10(17(23)24)15-12(19)5-6-13(16(15)20)25-8-14(21)22/h1-7H,8H2,(H,21,22)(H,23,24).
What are the key properties of 2-[3-(carboxymethoxy)-2,6-dichlorophenyl]-3-(2-chlorophenyl)prop-2-enoic acid?
2-[3-(carboxymethoxy)-2,6-dichlorophenyl]-3-(2-chlorophenyl)prop-2-enoic acid has a molecular weight of 401.63 g/mol, XLogP of 4.74, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(carboxymethoxy)-2,6-dichlorophenyl]-3-(2-chlorophenyl)prop-2-enoic acid is sourced from PubChem (CID 91222796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).