2-[2-chloro-4-[3-(4-chlorophenyl)prop-2-enoyl]-3-hydroxyphenyl]acetic acid

C17H12Cl2O4 — CID 4612769

IUPAC2-[2-chloro-4-[3-(4-chlorophenyl)prop-2-enoyl]-3-hydroxyphenyl]acetic acid
SMILESO=C(O)Cc1ccc(C(=O)C=Cc2ccc(Cl)cc2)c(O)c1Cl
InChIInChI=1S/C17H12Cl2O4/c18-12-5-1-10(2-6-12)3-8-14(20)13-7-4-11(9-15(21)22)16(19)17(13)23/h1-8,23H,9H2,(H,21,22)
InChIKeyBYKCPRQAEZFOFW-UHFFFAOYSA-N
MW351.19 g/mol
LogP4.22
Rot. Bonds5

About 2-[2-chloro-4-[3-(4-chlorophenyl)prop-2-enoyl]-3-hydroxyphenyl]acetic acid

2-[2-chloro-4-[3-(4-chlorophenyl)prop-2-enoyl]-3-hydroxyphenyl]acetic acid (PubChem CID 4612769) has the molecular formula C17H12Cl2O4 and a molecular weight of 351.19 g/mol. Its IUPAC name is 2-[2-chloro-4-[3-(4-chlorophenyl)prop-2-enoyl]-3-hydroxyphenyl]acetic acid.

Molecular Properties

Compound Name2-[2-chloro-4-[3-(4-chlorophenyl)prop-2-enoyl]-3-hydroxyphenyl]acetic acid
PubChem CID4612769
Molecular FormulaC17H12Cl2O4
Molecular Weight351.19 g/mol
Exact Mass350.01
IUPAC Name2-[2-chloro-4-[3-(4-chlorophenyl)prop-2-enoyl]-3-hydroxyphenyl]acetic acid
SMILESO=C(O)Cc1ccc(C(=O)C=Cc2ccc(Cl)cc2)c(O)c1Cl
InChIInChI=1S/C17H12Cl2O4/c18-12-5-1-10(2-6-12)3-8-14(20)13-7-4-11(9-15(21)22)16(19)17(13)23/h1-8,23H,9H2,(H,21,22)
InChIKeyBYKCPRQAEZFOFW-UHFFFAOYSA-N
XLogP4.22
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.19
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 2-[2-chloro-4-[3-(4-chlorophenyl)prop-2-enoyl]-3-hydroxyphenyl]acetic acid?
The IUPAC name of 2-[2-chloro-4-[3-(4-chlorophenyl)prop-2-enoyl]-3-hydroxyphenyl]acetic acid (CID 4612769) is 2-[2-chloro-4-[3-(4-chlorophenyl)prop-2-enoyl]-3-hydroxyphenyl]acetic acid.
What is the SMILES notation for 2-[2-chloro-4-[3-(4-chlorophenyl)prop-2-enoyl]-3-hydroxyphenyl]acetic acid?
The canonical SMILES for 2-[2-chloro-4-[3-(4-chlorophenyl)prop-2-enoyl]-3-hydroxyphenyl]acetic acid is O=C(O)Cc1ccc(C(=O)C=Cc2ccc(Cl)cc2)c(O)c1Cl.
What is the InChIKey of 2-[2-chloro-4-[3-(4-chlorophenyl)prop-2-enoyl]-3-hydroxyphenyl]acetic acid?
The InChIKey is BYKCPRQAEZFOFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl2O4/c18-12-5-1-10(2-6-12)3-8-14(20)13-7-4-11(9-15(21)22)16(19)17(13)23/h1-8,23H,9H2,(H,21,22).
What are the key properties of 2-[2-chloro-4-[3-(4-chlorophenyl)prop-2-enoyl]-3-hydroxyphenyl]acetic acid?
2-[2-chloro-4-[3-(4-chlorophenyl)prop-2-enoyl]-3-hydroxyphenyl]acetic acid has a molecular weight of 351.19 g/mol, XLogP of 4.22, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-4-[3-(4-chlorophenyl)prop-2-enoyl]-3-hydroxyphenyl]acetic acid is sourced from PubChem (CID 4612769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).