1-butoxy-4-ethenylbenzene;4-[(E)-3-oxo-3-phenylprop-1-enyl]benzoic acid

C28H28O4 — CID 174464143

IUPAC1-butoxy-4-ethenylbenzene;4-[(E)-3-oxo-3-phenylprop-1-enyl]benzoic acid
SMILESC=Cc1ccc(OCCCC)cc1.O=C(O)c1ccc(/C=C/C(=O)c2ccccc2)cc1
InChIInChI=1S/C16H12O3.C12H16O/c17-15(13-4-2-1-3-5-13)11-8-12-6-9-14(10-7-12)16(18)19;1-3-5-10-13-12-8-6-11(4-2)7-9-12/h1-11H,(H,18,19);4,6-9H,2-3,5,10H2,1H3/b11-8+;
InChIKeyHIJNLQWTEMSGCB-YGCVIUNWSA-N
MW428.53 g/mol
LogP6.79
Rot. Bonds9

About 1-butoxy-4-ethenylbenzene;4-[(E)-3-oxo-3-phenylprop-1-enyl]benzoic acid

1-butoxy-4-ethenylbenzene;4-[(E)-3-oxo-3-phenylprop-1-enyl]benzoic acid (PubChem CID 174464143) has the molecular formula C28H28O4 and a molecular weight of 428.53 g/mol. Its IUPAC name is 1-butoxy-4-ethenylbenzene;4-[(E)-3-oxo-3-phenylprop-1-enyl]benzoic acid.

Molecular Properties

Compound Name1-butoxy-4-ethenylbenzene;4-[(E)-3-oxo-3-phenylprop-1-enyl]benzoic acid
PubChem CID174464143
Molecular FormulaC28H28O4
Molecular Weight428.53 g/mol
Exact Mass428.20
IUPAC Name1-butoxy-4-ethenylbenzene;4-[(E)-3-oxo-3-phenylprop-1-enyl]benzoic acid
SMILESC=Cc1ccc(OCCCC)cc1.O=C(O)c1ccc(/C=C/C(=O)c2ccccc2)cc1
InChIInChI=1S/C16H12O3.C12H16O/c17-15(13-4-2-1-3-5-13)11-8-12-6-9-14(10-7-12)16(18)19;1-3-5-10-13-12-8-6-11(4-2)7-9-12/h1-11H,(H,18,19);4,6-9H,2-3,5,10H2,1H3/b11-8+;
InChIKeyHIJNLQWTEMSGCB-YGCVIUNWSA-N
XLogP6.79
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.53
LogP ≤ 56.79
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)-3-[4-[2-(4-ethenylphenoxy)ethoxy]phenyl]-1-phenylprop-2-en-1-one
CID 22026760
4-[3-(4-hexoxyphenyl)-3-oxoprop-1-enyl]benzoic acid
CID 71347268
(Z)-3-[4-[3-[4-[(Z)-3-oxo-3-phenylprop-1-enyl]phenoxy]propoxy]phenyl]-1-phenylprop-2-en-1-one
CID 92531173
4-[(E)-3-oxo-3-phenylprop-1-enyl]benzoic acid;styrene
CID 174464147
(E)-3-[4-[8-(4-ethenylphenyl)octoxy]phenyl]-1-phenylprop-2-en-1-one
CID 22026801
(E)-1-(4-hexadecoxyphenyl)-3-(4-tetradecoxyphenyl)prop-2-en-1-one
CID 132575724
(E)-1-(4-pentoxyphenyl)-3-(4-prop-2-enoxyphenyl)prop-2-en-1-one
CID 6056566
(E)-3-[4-[2-(4-ethenylphenoxy)ethoxy]phenyl]-1-(4-fluorophenyl)prop-2-en-1-one
CID 22026719
(E)-1-[4-[4-(dibutylamino)butoxy]phenyl]-3-phenylprop-2-en-1-one
CID 118715723
3-[4-(2-hydroxyethoxy)phenyl]-1-phenylprop-2-en-1-one
CID 50742117
4-[[4-[(E)-3-(4-butoxyphenyl)prop-2-enoyl]phenyl]sulfonylamino]benzoic acid
CID 6217472
3-(4-methylphenyl)-1-(4-octadecoxyphenyl)prop-2-en-1-one
CID 70379262

Frequently Asked Questions

What is the IUPAC name of 1-butoxy-4-ethenylbenzene;4-[(E)-3-oxo-3-phenylprop-1-enyl]benzoic acid?
The IUPAC name of 1-butoxy-4-ethenylbenzene;4-[(E)-3-oxo-3-phenylprop-1-enyl]benzoic acid (CID 174464143) is 1-butoxy-4-ethenylbenzene;4-[(E)-3-oxo-3-phenylprop-1-enyl]benzoic acid.
What is the SMILES notation for 1-butoxy-4-ethenylbenzene;4-[(E)-3-oxo-3-phenylprop-1-enyl]benzoic acid?
The canonical SMILES for 1-butoxy-4-ethenylbenzene;4-[(E)-3-oxo-3-phenylprop-1-enyl]benzoic acid is C=Cc1ccc(OCCCC)cc1.O=C(O)c1ccc(/C=C/C(=O)c2ccccc2)cc1.
What is the InChIKey of 1-butoxy-4-ethenylbenzene;4-[(E)-3-oxo-3-phenylprop-1-enyl]benzoic acid?
The InChIKey is HIJNLQWTEMSGCB-YGCVIUNWSA-N. The full InChI is InChI=1S/C16H12O3.C12H16O/c17-15(13-4-2-1-3-5-13)11-8-12-6-9-14(10-7-12)16(18)19;1-3-5-10-13-12-8-6-11(4-2)7-9-12/h1-11H,(H,18,19);4,6-9H,2-3,5,10H2,1H3/b11-8+;.
What are the key properties of 1-butoxy-4-ethenylbenzene;4-[(E)-3-oxo-3-phenylprop-1-enyl]benzoic acid?
1-butoxy-4-ethenylbenzene;4-[(E)-3-oxo-3-phenylprop-1-enyl]benzoic acid has a molecular weight of 428.53 g/mol, XLogP of 6.79, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxy-4-ethenylbenzene;4-[(E)-3-oxo-3-phenylprop-1-enyl]benzoic acid is sourced from PubChem (CID 174464143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).