(4-propanoylphenyl) prop-2-enoate

C12H12O3 — CID 86070287

IUPAC(4-propanoylphenyl) prop-2-enoate
SMILESC=CC(=O)Oc1ccc(C(=O)CC)cc1
InChIInChI=1S/C12H12O3/c1-3-11(13)9-5-7-10(8-6-9)15-12(14)4-2/h4-8H,2-3H2,1H3
InChIKeyHCRRCFCMPOUGSN-UHFFFAOYSA-N
MW204.22 g/mol
LogP2.37
Rot. Bonds4

About (4-propanoylphenyl) prop-2-enoate

(4-propanoylphenyl) prop-2-enoate (PubChem CID 86070287) has the molecular formula C12H12O3 and a molecular weight of 204.22 g/mol. Its IUPAC name is (4-propanoylphenyl) prop-2-enoate.

Molecular Properties

Compound Name(4-propanoylphenyl) prop-2-enoate
PubChem CID86070287
Molecular FormulaC12H12O3
Molecular Weight204.22 g/mol
Exact Mass204.08
IUPAC Name(4-propanoylphenyl) prop-2-enoate
SMILESC=CC(=O)Oc1ccc(C(=O)CC)cc1
InChIInChI=1S/C12H12O3/c1-3-11(13)9-5-7-10(8-6-9)15-12(14)4-2/h4-8H,2-3H2,1H3
InChIKeyHCRRCFCMPOUGSN-UHFFFAOYSA-N
XLogP2.37
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.22
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

(4-propanoylphenyl) propanoate
CID 19170728
methyl 4-prop-2-enoyloxybenzoate
CID 18402609
(4-propanoylphenyl) 2-methylpropanoate
CID 19170731
[4-[2-(4-propylphenyl)ethyl]phenyl] prop-2-enoate
CID 70189649
(4-butylphenyl) prop-2-enoate
CID 23635599
[4-(1-hydroxy-3-oxobut-1-enyl)phenyl] prop-2-enoate
CID 72521598
(4-hydroxyphenyl) prop-2-enoate;methoxymethane
CID 67882332
(4-propanoylphenyl) (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
CID 26691631
[4-(4-bromobenzoyl)phenyl] prop-2-enoate
CID 67394017
(4-hexadecoxyphenyl) prop-2-enoate
CID 141237346
(4-hexoxyphenyl) prop-2-enoate
CID 71357716
1-butoxyethyl 4-prop-2-enoyloxybenzoate
CID 150490967

Frequently Asked Questions

What is the IUPAC name of (4-propanoylphenyl) prop-2-enoate?
The IUPAC name of (4-propanoylphenyl) prop-2-enoate (CID 86070287) is (4-propanoylphenyl) prop-2-enoate.
What is the SMILES notation for (4-propanoylphenyl) prop-2-enoate?
The canonical SMILES for (4-propanoylphenyl) prop-2-enoate is C=CC(=O)Oc1ccc(C(=O)CC)cc1.
What is the InChIKey of (4-propanoylphenyl) prop-2-enoate?
The InChIKey is HCRRCFCMPOUGSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O3/c1-3-11(13)9-5-7-10(8-6-9)15-12(14)4-2/h4-8H,2-3H2,1H3.
What are the key properties of (4-propanoylphenyl) prop-2-enoate?
(4-propanoylphenyl) prop-2-enoate has a molecular weight of 204.22 g/mol, XLogP of 2.37, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-propanoylphenyl) prop-2-enoate is sourced from PubChem (CID 86070287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).