2-[3-oxo-3-(4-pentoxyphenyl)prop-1-enyl]benzoic acid

C21H22O4 — CID 150978242

IUPAC2-[3-oxo-3-(4-pentoxyphenyl)prop-1-enyl]benzoic acid
SMILESCCCCCOc1ccc(C(=O)C=Cc2ccccc2C(=O)O)cc1
InChIInChI=1S/C21H22O4/c1-2-3-6-15-25-18-12-9-17(10-13-18)20(22)14-11-16-7-4-5-8-19(16)21(23)24/h4-5,7-14H,2-3,6,15H2,1H3,(H,23,24)
InChIKeyLPNVMYXEFGENEQ-UHFFFAOYSA-N
MW338.40 g/mol
LogP4.85
Rot. Bonds9

About 2-[3-oxo-3-(4-pentoxyphenyl)prop-1-enyl]benzoic acid

2-[3-oxo-3-(4-pentoxyphenyl)prop-1-enyl]benzoic acid (PubChem CID 150978242) has the molecular formula C21H22O4 and a molecular weight of 338.40 g/mol. Its IUPAC name is 2-[3-oxo-3-(4-pentoxyphenyl)prop-1-enyl]benzoic acid.

Molecular Properties

Compound Name2-[3-oxo-3-(4-pentoxyphenyl)prop-1-enyl]benzoic acid
PubChem CID150978242
Molecular FormulaC21H22O4
Molecular Weight338.40 g/mol
Exact Mass338.15
IUPAC Name2-[3-oxo-3-(4-pentoxyphenyl)prop-1-enyl]benzoic acid
SMILESCCCCCOc1ccc(C(=O)C=Cc2ccccc2C(=O)O)cc1
InChIInChI=1S/C21H22O4/c1-2-3-6-15-25-18-12-9-17(10-13-18)20(22)14-11-16-7-4-5-8-19(16)21(23)24/h4-5,7-14H,2-3,6,15H2,1H3,(H,23,24)
InChIKeyLPNVMYXEFGENEQ-UHFFFAOYSA-N
XLogP4.85
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(4-hexoxyphenyl)-3-oxoprop-1-enyl]benzoic acid
CID 71347268
(E)-1-(4-hexadecoxyphenyl)-3-(4-tetradecoxyphenyl)prop-2-en-1-one
CID 132575724
1-butoxy-4-ethenylbenzene;4-[(E)-3-oxo-3-phenylprop-1-enyl]benzoic acid
CID 174464143
(E)-1-[4-[4-(dibutylamino)butoxy]phenyl]-3-phenylprop-2-en-1-one
CID 118715723
3-(4-methylphenyl)-1-(4-octadecoxyphenyl)prop-2-en-1-one
CID 70379262
(E)-1-(4-aminophenyl)-3-(4-pentoxyphenyl)prop-2-en-1-one
CID 18795152
(Z)-3-[4-[3-[4-[(Z)-3-oxo-3-phenylprop-1-enyl]phenoxy]propoxy]phenyl]-1-phenylprop-2-en-1-one
CID 92531173
(E)-3-(3,5-dimethoxyphenyl)-1-(4-pentoxyphenyl)prop-2-en-1-one
CID 70291591
[4-[(E)-3-(4-heptoxyphenyl)prop-2-enoyl]phenyl] (E)-3-(4-octadecoxyphenyl)prop-2-enoate
CID 132513116
1-(4-aminophenyl)-3-(4-octoxyphenyl)prop-2-en-1-one
CID 54348512
(E)-1-(4-pentoxyphenyl)-3-(4-prop-2-enoxyphenyl)prop-2-en-1-one
CID 6056566
(E)-3-[4-(3-bromopropoxy)phenyl]-1-(4-hexadecoxyphenyl)prop-2-en-1-one
CID 101163513

Frequently Asked Questions

What is the IUPAC name of 2-[3-oxo-3-(4-pentoxyphenyl)prop-1-enyl]benzoic acid?
The IUPAC name of 2-[3-oxo-3-(4-pentoxyphenyl)prop-1-enyl]benzoic acid (CID 150978242) is 2-[3-oxo-3-(4-pentoxyphenyl)prop-1-enyl]benzoic acid.
What is the SMILES notation for 2-[3-oxo-3-(4-pentoxyphenyl)prop-1-enyl]benzoic acid?
The canonical SMILES for 2-[3-oxo-3-(4-pentoxyphenyl)prop-1-enyl]benzoic acid is CCCCCOc1ccc(C(=O)C=Cc2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[3-oxo-3-(4-pentoxyphenyl)prop-1-enyl]benzoic acid?
The InChIKey is LPNVMYXEFGENEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O4/c1-2-3-6-15-25-18-12-9-17(10-13-18)20(22)14-11-16-7-4-5-8-19(16)21(23)24/h4-5,7-14H,2-3,6,15H2,1H3,(H,23,24).
What are the key properties of 2-[3-oxo-3-(4-pentoxyphenyl)prop-1-enyl]benzoic acid?
2-[3-oxo-3-(4-pentoxyphenyl)prop-1-enyl]benzoic acid has a molecular weight of 338.40 g/mol, XLogP of 4.85, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-oxo-3-(4-pentoxyphenyl)prop-1-enyl]benzoic acid is sourced from PubChem (CID 150978242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).