methyl (E)-3-[4-[(E)-2-phenylethenyl]phenyl]prop-2-enoate

C18H16O2 — CID 5377681

IUPACmethyl (E)-3-[4-[(E)-2-phenylethenyl]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(/C=C/c2ccccc2)cc1
InChIInChI=1S/C18H16O2/c1-20-18(19)14-13-17-11-9-16(10-12-17)8-7-15-5-3-2-4-6-15/h2-14H,1H3/b8-7+,14-13+
InChIKeyXXBDOBCPYGFGCH-SCCLZRITSA-N
MW264.32 g/mol
LogP4.04
Rot. Bonds4

About methyl (E)-3-[4-[(E)-2-phenylethenyl]phenyl]prop-2-enoate

methyl (E)-3-[4-[(E)-2-phenylethenyl]phenyl]prop-2-enoate (PubChem CID 5377681) has the molecular formula C18H16O2 and a molecular weight of 264.32 g/mol. Its IUPAC name is methyl (E)-3-[4-[(E)-2-phenylethenyl]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[4-[(E)-2-phenylethenyl]phenyl]prop-2-enoate
PubChem CID5377681
Molecular FormulaC18H16O2
Molecular Weight264.32 g/mol
Exact Mass264.12
IUPAC Namemethyl (E)-3-[4-[(E)-2-phenylethenyl]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(/C=C/c2ccccc2)cc1
InChIInChI=1S/C18H16O2/c1-20-18(19)14-13-17-11-9-16(10-12-17)8-7-15-5-3-2-4-6-15/h2-14H,1H3/b8-7+,14-13+
InChIKeyXXBDOBCPYGFGCH-SCCLZRITSA-N
XLogP4.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[4-[(E)-2-phenylethenyl]phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[4-[(E)-2-phenylethenyl]phenyl]prop-2-enoate (CID 5377681) is methyl (E)-3-[4-[(E)-2-phenylethenyl]phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[4-[(E)-2-phenylethenyl]phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[4-[(E)-2-phenylethenyl]phenyl]prop-2-enoate is COC(=O)/C=C/c1ccc(/C=C/c2ccccc2)cc1.
What is the InChIKey of methyl (E)-3-[4-[(E)-2-phenylethenyl]phenyl]prop-2-enoate?
The InChIKey is XXBDOBCPYGFGCH-SCCLZRITSA-N. The full InChI is InChI=1S/C18H16O2/c1-20-18(19)14-13-17-11-9-16(10-12-17)8-7-15-5-3-2-4-6-15/h2-14H,1H3/b8-7+,14-13+.
What are the key properties of methyl (E)-3-[4-[(E)-2-phenylethenyl]phenyl]prop-2-enoate?
methyl (E)-3-[4-[(E)-2-phenylethenyl]phenyl]prop-2-enoate has a molecular weight of 264.32 g/mol, XLogP of 4.04, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[4-[(E)-2-phenylethenyl]phenyl]prop-2-enoate is sourced from PubChem (CID 5377681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).