methyl 3-[(E)-3-(3-methoxyphenyl)prop-2-enoyl]oxybenzoate

C18H16O5 — CID 7924254

IUPACmethyl 3-[(E)-3-(3-methoxyphenyl)prop-2-enoyl]oxybenzoate
SMILESCOC(=O)c1cccc(OC(=O)/C=C/c2cccc(OC)c2)c1
InChIInChI=1S/C18H16O5/c1-21-15-7-3-5-13(11-15)9-10-17(19)23-16-8-4-6-14(12-16)18(20)22-2/h3-12H,1-2H3/b10-9+
InChIKeyJUSJJYDRNWHWAT-MDZDMXLPSA-N
MW312.32 g/mol
LogP3.10
Rot. Bonds5

About methyl 3-[(E)-3-(3-methoxyphenyl)prop-2-enoyl]oxybenzoate

methyl 3-[(E)-3-(3-methoxyphenyl)prop-2-enoyl]oxybenzoate (PubChem CID 7924254) has the molecular formula C18H16O5 and a molecular weight of 312.32 g/mol. Its IUPAC name is methyl 3-[(E)-3-(3-methoxyphenyl)prop-2-enoyl]oxybenzoate.

Molecular Properties

Compound Namemethyl 3-[(E)-3-(3-methoxyphenyl)prop-2-enoyl]oxybenzoate
PubChem CID7924254
Molecular FormulaC18H16O5
Molecular Weight312.32 g/mol
Exact Mass312.10
IUPAC Namemethyl 3-[(E)-3-(3-methoxyphenyl)prop-2-enoyl]oxybenzoate
SMILESCOC(=O)c1cccc(OC(=O)/C=C/c2cccc(OC)c2)c1
InChIInChI=1S/C18H16O5/c1-21-15-7-3-5-13(11-15)9-10-17(19)23-16-8-4-6-14(12-16)18(20)22-2/h3-12H,1-2H3/b10-9+
InChIKeyJUSJJYDRNWHWAT-MDZDMXLPSA-N
XLogP3.10
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxybenzoate
CID 7924255
methyl 4-[(E)-3-(3-acetylphenoxy)-3-oxoprop-1-enyl]benzoate
CID 8840169
(4-carbamoylphenyl) (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 8803322
methyl 3-acetyloxybenzoate
CID 577969
methyl 3-(3-ethoxy-3-oxoprop-1-enyl)benzoate
CID 54092134
ethyl (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 5373781
3-[(E)-3-phenylprop-2-enoyl]oxybenzoic acid
CID 54854728
[3-(3-oxo-3-phenylprop-1-enyl)phenyl] 4-methoxybenzoate
CID 5088437
[3-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-ethenylbenzoate
CID 102244216
(Z)-3-(3-methoxyphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 92913082
methyl 3-[(E)-3-(5-phenylthiophen-2-yl)prop-2-enoyl]oxybenzoate
CID 8895236
(4-cyano-2-methoxyphenyl) (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 2715605

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(E)-3-(3-methoxyphenyl)prop-2-enoyl]oxybenzoate?
The IUPAC name of methyl 3-[(E)-3-(3-methoxyphenyl)prop-2-enoyl]oxybenzoate (CID 7924254) is methyl 3-[(E)-3-(3-methoxyphenyl)prop-2-enoyl]oxybenzoate.
What is the SMILES notation for methyl 3-[(E)-3-(3-methoxyphenyl)prop-2-enoyl]oxybenzoate?
The canonical SMILES for methyl 3-[(E)-3-(3-methoxyphenyl)prop-2-enoyl]oxybenzoate is COC(=O)c1cccc(OC(=O)/C=C/c2cccc(OC)c2)c1.
What is the InChIKey of methyl 3-[(E)-3-(3-methoxyphenyl)prop-2-enoyl]oxybenzoate?
The InChIKey is JUSJJYDRNWHWAT-MDZDMXLPSA-N. The full InChI is InChI=1S/C18H16O5/c1-21-15-7-3-5-13(11-15)9-10-17(19)23-16-8-4-6-14(12-16)18(20)22-2/h3-12H,1-2H3/b10-9+.
What are the key properties of methyl 3-[(E)-3-(3-methoxyphenyl)prop-2-enoyl]oxybenzoate?
methyl 3-[(E)-3-(3-methoxyphenyl)prop-2-enoyl]oxybenzoate has a molecular weight of 312.32 g/mol, XLogP of 3.10, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(E)-3-(3-methoxyphenyl)prop-2-enoyl]oxybenzoate is sourced from PubChem (CID 7924254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).