methyl 3-[(E)-3-(5-phenylthiophen-2-yl)prop-2-enoyl]oxybenzoate

C21H16O4S — CID 8895236

IUPACmethyl 3-[(E)-3-(5-phenylthiophen-2-yl)prop-2-enoyl]oxybenzoate
SMILESCOC(=O)c1cccc(OC(=O)/C=C/c2ccc(-c3ccccc3)s2)c1
InChIInChI=1S/C21H16O4S/c1-24-21(23)16-8-5-9-17(14-16)25-20(22)13-11-18-10-12-19(26-18)15-6-3-2-4-7-15/h2-14H,1H3/b13-11+
InChIKeyQQHKNWFEJALKHT-ACCUITESSA-N
MW364.42 g/mol
LogP4.82
Rot. Bonds5

About methyl 3-[(E)-3-(5-phenylthiophen-2-yl)prop-2-enoyl]oxybenzoate

methyl 3-[(E)-3-(5-phenylthiophen-2-yl)prop-2-enoyl]oxybenzoate (PubChem CID 8895236) has the molecular formula C21H16O4S and a molecular weight of 364.42 g/mol. Its IUPAC name is methyl 3-[(E)-3-(5-phenylthiophen-2-yl)prop-2-enoyl]oxybenzoate.

Molecular Properties

Compound Namemethyl 3-[(E)-3-(5-phenylthiophen-2-yl)prop-2-enoyl]oxybenzoate
PubChem CID8895236
Molecular FormulaC21H16O4S
Molecular Weight364.42 g/mol
Exact Mass364.08
IUPAC Namemethyl 3-[(E)-3-(5-phenylthiophen-2-yl)prop-2-enoyl]oxybenzoate
SMILESCOC(=O)c1cccc(OC(=O)/C=C/c2ccc(-c3ccccc3)s2)c1
InChIInChI=1S/C21H16O4S/c1-24-21(23)16-8-5-9-17(14-16)25-20(22)13-11-18-10-12-19(26-18)15-6-3-2-4-7-15/h2-14H,1H3/b13-11+
InChIKeyQQHKNWFEJALKHT-ACCUITESSA-N
XLogP4.82
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.42
LogP ≤ 54.82
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-methoxyphenyl)prop-2-enoyl]oxybenzoate
CID 7924254
methyl 3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxybenzoate
CID 7924255
[(1R)-1-cyanoethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate
CID 8516105
(E)-N-(3,5-dimethoxyphenyl)-3-(5-phenylthiophen-2-yl)prop-2-enamide
CID 7668716
dimethyl 5-[(E)-4-oxo-4-phenoxybut-2-enoyl]oxybenzene-1,3-dicarboxylate
CID 130409788
methyl 4-[(E)-3-(3-acetylphenoxy)-3-oxoprop-1-enyl]benzoate
CID 8840169
3-[5-(4-methylphenyl)thiophen-2-yl]-1-phenylprop-2-en-1-one
CID 71366312
(E)-N-(3-acetylphenyl)-3-(5-phenylthiophen-2-yl)prop-2-enamide
CID 7668831
(E)-N-(4-methoxyphenyl)-3-(5-phenylthiophen-2-yl)prop-2-enamide
CID 7667979
(1-amino-1-oxopropan-2-yl) (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate
CID 47009511
[4-(1,3,4-oxadiazol-2-yl)phenyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate
CID 8893959
(E)-3-(5-phenylthiophen-2-yl)prop-2-enamide
CID 47116505

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(E)-3-(5-phenylthiophen-2-yl)prop-2-enoyl]oxybenzoate?
The IUPAC name of methyl 3-[(E)-3-(5-phenylthiophen-2-yl)prop-2-enoyl]oxybenzoate (CID 8895236) is methyl 3-[(E)-3-(5-phenylthiophen-2-yl)prop-2-enoyl]oxybenzoate.
What is the SMILES notation for methyl 3-[(E)-3-(5-phenylthiophen-2-yl)prop-2-enoyl]oxybenzoate?
The canonical SMILES for methyl 3-[(E)-3-(5-phenylthiophen-2-yl)prop-2-enoyl]oxybenzoate is COC(=O)c1cccc(OC(=O)/C=C/c2ccc(-c3ccccc3)s2)c1.
What is the InChIKey of methyl 3-[(E)-3-(5-phenylthiophen-2-yl)prop-2-enoyl]oxybenzoate?
The InChIKey is QQHKNWFEJALKHT-ACCUITESSA-N. The full InChI is InChI=1S/C21H16O4S/c1-24-21(23)16-8-5-9-17(14-16)25-20(22)13-11-18-10-12-19(26-18)15-6-3-2-4-7-15/h2-14H,1H3/b13-11+.
What are the key properties of methyl 3-[(E)-3-(5-phenylthiophen-2-yl)prop-2-enoyl]oxybenzoate?
methyl 3-[(E)-3-(5-phenylthiophen-2-yl)prop-2-enoyl]oxybenzoate has a molecular weight of 364.42 g/mol, XLogP of 4.82, 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-(5-phenylthiophen-2-yl)prop-2-enoyl]oxybenzoate is sourced from PubChem (CID 8895236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).