4-O-(3-chlorophenyl) 1-O-[(E)-3-phenylprop-2-enyl] butanedioate

C19H17ClO4 — CID 91709902

IUPAC4-O-(3-chlorophenyl) 1-O-[(E)-3-phenylprop-2-enyl] butanedioate
SMILESO=C(CCC(=O)Oc1cccc(Cl)c1)OC/C=C/c1ccccc1
InChIInChI=1S/C19H17ClO4/c20-16-9-4-10-17(14-16)24-19(22)12-11-18(21)23-13-5-8-15-6-2-1-3-7-15/h1-10,14H,11-13H2/b8-5+
InChIKeyCIVQBGWYHIENPB-VMPITWQZSA-N
MW344.79 g/mol
LogP4.28
Rot. Bonds7

About 4-O-(3-chlorophenyl) 1-O-[(E)-3-phenylprop-2-enyl] butanedioate

4-O-(3-chlorophenyl) 1-O-[(E)-3-phenylprop-2-enyl] butanedioate (PubChem CID 91709902) has the molecular formula C19H17ClO4 and a molecular weight of 344.79 g/mol. Its IUPAC name is 4-O-(3-chlorophenyl) 1-O-[(E)-3-phenylprop-2-enyl] butanedioate.

Molecular Properties

Compound Name4-O-(3-chlorophenyl) 1-O-[(E)-3-phenylprop-2-enyl] butanedioate
PubChem CID91709902
Molecular FormulaC19H17ClO4
Molecular Weight344.79 g/mol
Exact Mass344.08
IUPAC Name4-O-(3-chlorophenyl) 1-O-[(E)-3-phenylprop-2-enyl] butanedioate
SMILESO=C(CCC(=O)Oc1cccc(Cl)c1)OC/C=C/c1ccccc1
InChIInChI=1S/C19H17ClO4/c20-16-9-4-10-17(14-16)24-19(22)12-11-18(21)23-13-5-8-15-6-2-1-3-7-15/h1-10,14H,11-13H2/b8-5+
InChIKeyCIVQBGWYHIENPB-VMPITWQZSA-N
XLogP4.28
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.79
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-O-(3-chlorophenyl) 1-O-[(E)-3-phenylprop-2-enyl] butanedioate?
The IUPAC name of 4-O-(3-chlorophenyl) 1-O-[(E)-3-phenylprop-2-enyl] butanedioate (CID 91709902) is 4-O-(3-chlorophenyl) 1-O-[(E)-3-phenylprop-2-enyl] butanedioate.
What is the SMILES notation for 4-O-(3-chlorophenyl) 1-O-[(E)-3-phenylprop-2-enyl] butanedioate?
The canonical SMILES for 4-O-(3-chlorophenyl) 1-O-[(E)-3-phenylprop-2-enyl] butanedioate is O=C(CCC(=O)Oc1cccc(Cl)c1)OC/C=C/c1ccccc1.
What is the InChIKey of 4-O-(3-chlorophenyl) 1-O-[(E)-3-phenylprop-2-enyl] butanedioate?
The InChIKey is CIVQBGWYHIENPB-VMPITWQZSA-N. The full InChI is InChI=1S/C19H17ClO4/c20-16-9-4-10-17(14-16)24-19(22)12-11-18(21)23-13-5-8-15-6-2-1-3-7-15/h1-10,14H,11-13H2/b8-5+.
What are the key properties of 4-O-(3-chlorophenyl) 1-O-[(E)-3-phenylprop-2-enyl] butanedioate?
4-O-(3-chlorophenyl) 1-O-[(E)-3-phenylprop-2-enyl] butanedioate has a molecular weight of 344.79 g/mol, XLogP of 4.28, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(3-chlorophenyl) 1-O-[(E)-3-phenylprop-2-enyl] butanedioate is sourced from PubChem (CID 91709902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).