(2S)-2-[5-chloro-2-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]-2-(2,2-dimethylpropanoyloxy)acetic acid

C17H19ClO6 — CID 132538843

IUPAC(2S)-2-[5-chloro-2-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]-2-(2,2-dimethylpropanoyloxy)acetic acid
SMILESCOC(=O)/C=C/c1ccc(Cl)cc1[C@H](OC(=O)C(C)(C)C)C(=O)O
InChIInChI=1S/C17H19ClO6/c1-17(2,3)16(22)24-14(15(20)21)12-9-11(18)7-5-10(12)6-8-13(19)23-4/h5-9,14H,1-4H3,(H,20,21)/b8-6+/t14-/m0/s1
InChIKeyACCACJQHEZEAHV-OWNNVSBGSA-N
MW354.79 g/mol
LogP3.24
Rot. Bonds5

About (2S)-2-[5-chloro-2-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]-2-(2,2-dimethylpropanoyloxy)acetic acid

(2S)-2-[5-chloro-2-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]-2-(2,2-dimethylpropanoyloxy)acetic acid (PubChem CID 132538843) has the molecular formula C17H19ClO6 and a molecular weight of 354.79 g/mol. Its IUPAC name is (2S)-2-[5-chloro-2-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]-2-(2,2-dimethylpropanoyloxy)acetic acid.

Molecular Properties

Compound Name(2S)-2-[5-chloro-2-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]-2-(2,2-dimethylpropanoyloxy)acetic acid
PubChem CID132538843
Molecular FormulaC17H19ClO6
Molecular Weight354.79 g/mol
Exact Mass354.09
IUPAC Name(2S)-2-[5-chloro-2-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]-2-(2,2-dimethylpropanoyloxy)acetic acid
SMILESCOC(=O)/C=C/c1ccc(Cl)cc1[C@H](OC(=O)C(C)(C)C)C(=O)O
InChIInChI=1S/C17H19ClO6/c1-17(2,3)16(22)24-14(15(20)21)12-9-11(18)7-5-10(12)6-8-13(19)23-4/h5-9,14H,1-4H3,(H,20,21)/b8-6+/t14-/m0/s1
InChIKeyACCACJQHEZEAHV-OWNNVSBGSA-N
XLogP3.24
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.79
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (2S)-2-[5-chloro-2-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]-2-(2,2-dimethylpropanoyloxy)acetic acid?
The IUPAC name of (2S)-2-[5-chloro-2-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]-2-(2,2-dimethylpropanoyloxy)acetic acid (CID 132538843) is (2S)-2-[5-chloro-2-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]-2-(2,2-dimethylpropanoyloxy)acetic acid.
What is the SMILES notation for (2S)-2-[5-chloro-2-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]-2-(2,2-dimethylpropanoyloxy)acetic acid?
The canonical SMILES for (2S)-2-[5-chloro-2-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]-2-(2,2-dimethylpropanoyloxy)acetic acid is COC(=O)/C=C/c1ccc(Cl)cc1[C@H](OC(=O)C(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[5-chloro-2-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]-2-(2,2-dimethylpropanoyloxy)acetic acid?
The InChIKey is ACCACJQHEZEAHV-OWNNVSBGSA-N. The full InChI is InChI=1S/C17H19ClO6/c1-17(2,3)16(22)24-14(15(20)21)12-9-11(18)7-5-10(12)6-8-13(19)23-4/h5-9,14H,1-4H3,(H,20,21)/b8-6+/t14-/m0/s1.
What are the key properties of (2S)-2-[5-chloro-2-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]-2-(2,2-dimethylpropanoyloxy)acetic acid?
(2S)-2-[5-chloro-2-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]-2-(2,2-dimethylpropanoyloxy)acetic acid has a molecular weight of 354.79 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[5-chloro-2-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]-2-(2,2-dimethylpropanoyloxy)acetic acid is sourced from PubChem (CID 132538843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).