ethyl 3-[3-[3-(4-chlorophenyl)prop-2-enoyl]phenyl]prop-2-enoate

C20H17ClO3 — CID 3068096

IUPACethyl 3-[3-[3-(4-chlorophenyl)prop-2-enoyl]phenyl]prop-2-enoate
SMILESCCOC(=O)C=Cc1cccc(C(=O)C=Cc2ccc(Cl)cc2)c1
InChIInChI=1S/C20H17ClO3/c1-2-24-20(23)13-9-16-4-3-5-17(14-16)19(22)12-8-15-6-10-18(21)11-7-15/h3-14H,2H2,1H3
InChIKeyMPMYNCUDKKYWRG-UHFFFAOYSA-N
MW340.81 g/mol
LogP4.81
Rot. Bonds6

About ethyl 3-[3-[3-(4-chlorophenyl)prop-2-enoyl]phenyl]prop-2-enoate

ethyl 3-[3-[3-(4-chlorophenyl)prop-2-enoyl]phenyl]prop-2-enoate (PubChem CID 3068096) has the molecular formula C20H17ClO3 and a molecular weight of 340.81 g/mol. Its IUPAC name is ethyl 3-[3-[3-(4-chlorophenyl)prop-2-enoyl]phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-[3-[3-(4-chlorophenyl)prop-2-enoyl]phenyl]prop-2-enoate
PubChem CID3068096
Molecular FormulaC20H17ClO3
Molecular Weight340.81 g/mol
Exact Mass340.09
IUPAC Nameethyl 3-[3-[3-(4-chlorophenyl)prop-2-enoyl]phenyl]prop-2-enoate
SMILESCCOC(=O)C=Cc1cccc(C(=O)C=Cc2ccc(Cl)cc2)c1
InChIInChI=1S/C20H17ClO3/c1-2-24-20(23)13-9-16-4-3-5-17(14-16)19(22)12-8-15-6-10-18(21)11-7-15/h3-14H,2H2,1H3
InChIKeyMPMYNCUDKKYWRG-UHFFFAOYSA-N
XLogP4.81
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.81
LogP ≤ 54.81
H-Bond Donors ≤ 50
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 ethyl 3-[3-[3-(4-chlorophenyl)prop-2-enoyl]phenyl]prop-2-enoate?
The IUPAC name of ethyl 3-[3-[3-(4-chlorophenyl)prop-2-enoyl]phenyl]prop-2-enoate (CID 3068096) is ethyl 3-[3-[3-(4-chlorophenyl)prop-2-enoyl]phenyl]prop-2-enoate.
What is the SMILES notation for ethyl 3-[3-[3-(4-chlorophenyl)prop-2-enoyl]phenyl]prop-2-enoate?
The canonical SMILES for ethyl 3-[3-[3-(4-chlorophenyl)prop-2-enoyl]phenyl]prop-2-enoate is CCOC(=O)C=Cc1cccc(C(=O)C=Cc2ccc(Cl)cc2)c1.
What is the InChIKey of ethyl 3-[3-[3-(4-chlorophenyl)prop-2-enoyl]phenyl]prop-2-enoate?
The InChIKey is MPMYNCUDKKYWRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClO3/c1-2-24-20(23)13-9-16-4-3-5-17(14-16)19(22)12-8-15-6-10-18(21)11-7-15/h3-14H,2H2,1H3.
What are the key properties of ethyl 3-[3-[3-(4-chlorophenyl)prop-2-enoyl]phenyl]prop-2-enoate?
ethyl 3-[3-[3-(4-chlorophenyl)prop-2-enoyl]phenyl]prop-2-enoate has a molecular weight of 340.81 g/mol, XLogP of 4.81, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-[3-(4-chlorophenyl)prop-2-enoyl]phenyl]prop-2-enoate is sourced from PubChem (CID 3068096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).