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

C20H17ClO3 — CID 6448153

IUPACethyl (E)-3-[3-[(E)-3-(4-chlorophenyl)prop-2-enoyl]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cccc(C(=O)/C=C/c2ccc(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/b12-8+,13-9+
InChIKeyMPMYNCUDKKYWRG-QHKWOANTSA-N
MW340.81 g/mol
LogP4.81
Rot. Bonds6

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

ethyl (E)-3-[3-[(E)-3-(4-chlorophenyl)prop-2-enoyl]phenyl]prop-2-enoate (PubChem CID 6448153) has the molecular formula C20H17ClO3 and a molecular weight of 340.81 g/mol. Its IUPAC name is ethyl (E)-3-[3-[(E)-3-(4-chlorophenyl)prop-2-enoyl]phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[3-[(E)-3-(4-chlorophenyl)prop-2-enoyl]phenyl]prop-2-enoate
PubChem CID6448153
Molecular FormulaC20H17ClO3
Molecular Weight340.81 g/mol
Exact Mass340.09
IUPAC Nameethyl (E)-3-[3-[(E)-3-(4-chlorophenyl)prop-2-enoyl]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cccc(C(=O)/C=C/c2ccc(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/b12-8+,13-9+
InChIKeyMPMYNCUDKKYWRG-QHKWOANTSA-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 (E)-3-[3-[(E)-3-(4-chlorophenyl)prop-2-enoyl]phenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[3-[(E)-3-(4-chlorophenyl)prop-2-enoyl]phenyl]prop-2-enoate (CID 6448153) is ethyl (E)-3-[3-[(E)-3-(4-chlorophenyl)prop-2-enoyl]phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[3-[(E)-3-(4-chlorophenyl)prop-2-enoyl]phenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[3-[(E)-3-(4-chlorophenyl)prop-2-enoyl]phenyl]prop-2-enoate is CCOC(=O)/C=C/c1cccc(C(=O)/C=C/c2ccc(Cl)cc2)c1.
What is the InChIKey of ethyl (E)-3-[3-[(E)-3-(4-chlorophenyl)prop-2-enoyl]phenyl]prop-2-enoate?
The InChIKey is MPMYNCUDKKYWRG-QHKWOANTSA-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/b12-8+,13-9+.
What are the key properties of ethyl (E)-3-[3-[(E)-3-(4-chlorophenyl)prop-2-enoyl]phenyl]prop-2-enoate?
ethyl (E)-3-[3-[(E)-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 (E)-3-[3-[(E)-3-(4-chlorophenyl)prop-2-enoyl]phenyl]prop-2-enoate is sourced from PubChem (CID 6448153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).