methyl (E)-2-[2-[[4-[(E)-3-(3-bromophenyl)prop-2-enoyl]phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate

C27H23BrO5 — CID 16748675

IUPACmethyl (E)-2-[2-[[4-[(E)-3-(3-bromophenyl)prop-2-enoyl]phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate
SMILESCO/C=C(/C(=O)OC)c1ccccc1COc1ccc(C(=O)/C=C/c2cccc(Br)c2)cc1
InChIInChI=1S/C27H23BrO5/c1-31-18-25(27(30)32-2)24-9-4-3-7-21(24)17-33-23-13-11-20(12-14-23)26(29)15-10-19-6-5-8-22(28)16-19/h3-16,18H,17H2,1-2H3/b15-10+,25-18+
InChIKeyFIRZSTHPHOAXJB-IPEPUNFFSA-N
MW507.38 g/mol
LogP6.08
Rot. Bonds9

About methyl (E)-2-[2-[[4-[(E)-3-(3-bromophenyl)prop-2-enoyl]phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate

methyl (E)-2-[2-[[4-[(E)-3-(3-bromophenyl)prop-2-enoyl]phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate (PubChem CID 16748675) has the molecular formula C27H23BrO5 and a molecular weight of 507.38 g/mol. Its IUPAC name is methyl (E)-2-[2-[[4-[(E)-3-(3-bromophenyl)prop-2-enoyl]phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-[2-[[4-[(E)-3-(3-bromophenyl)prop-2-enoyl]phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate
PubChem CID16748675
Molecular FormulaC27H23BrO5
Molecular Weight507.38 g/mol
Exact Mass506.07
IUPAC Namemethyl (E)-2-[2-[[4-[(E)-3-(3-bromophenyl)prop-2-enoyl]phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate
SMILESCO/C=C(/C(=O)OC)c1ccccc1COc1ccc(C(=O)/C=C/c2cccc(Br)c2)cc1
InChIInChI=1S/C27H23BrO5/c1-31-18-25(27(30)32-2)24-9-4-3-7-21(24)17-33-23-13-11-20(12-14-23)26(29)15-10-19-6-5-8-22(28)16-19/h3-16,18H,17H2,1-2H3/b15-10+,25-18+
InChIKeyFIRZSTHPHOAXJB-IPEPUNFFSA-N
XLogP6.08
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.38
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-[2-[[4-[(E)-3-(3-bromophenyl)prop-2-enoyl]phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate?
The IUPAC name of methyl (E)-2-[2-[[4-[(E)-3-(3-bromophenyl)prop-2-enoyl]phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate (CID 16748675) is methyl (E)-2-[2-[[4-[(E)-3-(3-bromophenyl)prop-2-enoyl]phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate.
What is the SMILES notation for methyl (E)-2-[2-[[4-[(E)-3-(3-bromophenyl)prop-2-enoyl]phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate?
The canonical SMILES for methyl (E)-2-[2-[[4-[(E)-3-(3-bromophenyl)prop-2-enoyl]phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate is CO/C=C(/C(=O)OC)c1ccccc1COc1ccc(C(=O)/C=C/c2cccc(Br)c2)cc1.
What is the InChIKey of methyl (E)-2-[2-[[4-[(E)-3-(3-bromophenyl)prop-2-enoyl]phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate?
The InChIKey is FIRZSTHPHOAXJB-IPEPUNFFSA-N. The full InChI is InChI=1S/C27H23BrO5/c1-31-18-25(27(30)32-2)24-9-4-3-7-21(24)17-33-23-13-11-20(12-14-23)26(29)15-10-19-6-5-8-22(28)16-19/h3-16,18H,17H2,1-2H3/b15-10+,25-18+.
What are the key properties of methyl (E)-2-[2-[[4-[(E)-3-(3-bromophenyl)prop-2-enoyl]phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate?
methyl (E)-2-[2-[[4-[(E)-3-(3-bromophenyl)prop-2-enoyl]phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate has a molecular weight of 507.38 g/mol, XLogP of 6.08, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-[2-[[4-[(E)-3-(3-bromophenyl)prop-2-enoyl]phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate is sourced from PubChem (CID 16748675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).