4-[3-(4-hexoxyphenyl)-3-oxoprop-1-enyl]benzoic acid

C22H24O4 — CID 71347268

IUPAC4-[3-(4-hexoxyphenyl)-3-oxoprop-1-enyl]benzoic acid
SMILESCCCCCCOc1ccc(C(=O)C=Cc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C22H24O4/c1-2-3-4-5-16-26-20-13-11-18(12-14-20)21(23)15-8-17-6-9-19(10-7-17)22(24)25/h6-15H,2-5,16H2,1H3,(H,24,25)
InChIKeySSKYJHUJRMLHCB-UHFFFAOYSA-N
MW352.43 g/mol
LogP5.24
Rot. Bonds10

About 4-[3-(4-hexoxyphenyl)-3-oxoprop-1-enyl]benzoic acid

4-[3-(4-hexoxyphenyl)-3-oxoprop-1-enyl]benzoic acid (PubChem CID 71347268) has the molecular formula C22H24O4 and a molecular weight of 352.43 g/mol. Its IUPAC name is 4-[3-(4-hexoxyphenyl)-3-oxoprop-1-enyl]benzoic acid.

Molecular Properties

Compound Name4-[3-(4-hexoxyphenyl)-3-oxoprop-1-enyl]benzoic acid
PubChem CID71347268
Molecular FormulaC22H24O4
Molecular Weight352.43 g/mol
Exact Mass352.17
IUPAC Name4-[3-(4-hexoxyphenyl)-3-oxoprop-1-enyl]benzoic acid
SMILESCCCCCCOc1ccc(C(=O)C=Cc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C22H24O4/c1-2-3-4-5-16-26-20-13-11-18(12-14-20)21(23)15-8-17-6-9-19(10-7-17)22(24)25/h6-15H,2-5,16H2,1H3,(H,24,25)
InChIKeySSKYJHUJRMLHCB-UHFFFAOYSA-N
XLogP5.24
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.43
LogP ≤ 55.24
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

(E)-1-(4-hexadecoxyphenyl)-3-(4-tetradecoxyphenyl)prop-2-en-1-one
CID 132575724
3-(4-methylphenyl)-1-(4-octadecoxyphenyl)prop-2-en-1-one
CID 70379262
(E)-3-[4-(3-bromopropoxy)phenyl]-1-(4-hexadecoxyphenyl)prop-2-en-1-one
CID 101163513
[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
1-(4-chlorophenyl)-3-(4-octadecoxyphenyl)prop-2-en-1-one
CID 139681232
[4-[(E)-3-(4-octoxyphenyl)prop-2-enoyl]phenyl] 4-tetradecoxybenzoate
CID 177385649
(E)-1-(4-aminophenyl)-3-(4-pentoxyphenyl)prop-2-en-1-one
CID 18795152
1-butoxy-4-ethenylbenzene;4-[(E)-3-oxo-3-phenylprop-1-enyl]benzoic acid
CID 174464143
(E)-1-(4-pentoxyphenyl)-3-(4-prop-2-enoxyphenyl)prop-2-en-1-one
CID 6056566
1-(4-butylsulfanylphenyl)-3-(4-docosoxyphenyl)prop-2-en-1-one
CID 70379377
3-(4-henicosylsulfanylphenyl)-1-(4-heptoxyphenyl)prop-2-en-1-one
CID 70379754

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-hexoxyphenyl)-3-oxoprop-1-enyl]benzoic acid?
The IUPAC name of 4-[3-(4-hexoxyphenyl)-3-oxoprop-1-enyl]benzoic acid (CID 71347268) is 4-[3-(4-hexoxyphenyl)-3-oxoprop-1-enyl]benzoic acid.
What is the SMILES notation for 4-[3-(4-hexoxyphenyl)-3-oxoprop-1-enyl]benzoic acid?
The canonical SMILES for 4-[3-(4-hexoxyphenyl)-3-oxoprop-1-enyl]benzoic acid is CCCCCCOc1ccc(C(=O)C=Cc2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[3-(4-hexoxyphenyl)-3-oxoprop-1-enyl]benzoic acid?
The InChIKey is SSKYJHUJRMLHCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24O4/c1-2-3-4-5-16-26-20-13-11-18(12-14-20)21(23)15-8-17-6-9-19(10-7-17)22(24)25/h6-15H,2-5,16H2,1H3,(H,24,25).
What are the key properties of 4-[3-(4-hexoxyphenyl)-3-oxoprop-1-enyl]benzoic acid?
4-[3-(4-hexoxyphenyl)-3-oxoprop-1-enyl]benzoic acid has a molecular weight of 352.43 g/mol, XLogP of 5.24, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-hexoxyphenyl)-3-oxoprop-1-enyl]benzoic acid is sourced from PubChem (CID 71347268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).