(E)-1-[4-[4-(dibutylamino)butoxy]phenyl]-3-phenylprop-2-en-1-one

C27H37NO2 — CID 118715723

IUPAC(E)-1-[4-[4-(dibutylamino)butoxy]phenyl]-3-phenylprop-2-en-1-one
SMILESCCCCN(CCCC)CCCCOc1ccc(C(=O)/C=C/c2ccccc2)cc1
InChIInChI=1S/C27H37NO2/c1-3-5-20-28(21-6-4-2)22-10-11-23-30-26-17-15-25(16-18-26)27(29)19-14-24-12-8-7-9-13-24/h7-9,12-19H,3-6,10-11,20-23H2,1-2H3/b19-14+
InChIKeyGTRFZKVGZAEOAG-XMHGGMMESA-N
MW407.60 g/mol
LogP6.64
Rot. Bonds15

About (E)-1-[4-[4-(dibutylamino)butoxy]phenyl]-3-phenylprop-2-en-1-one

(E)-1-[4-[4-(dibutylamino)butoxy]phenyl]-3-phenylprop-2-en-1-one (PubChem CID 118715723) has the molecular formula C27H37NO2 and a molecular weight of 407.60 g/mol. Its IUPAC name is (E)-1-[4-[4-(dibutylamino)butoxy]phenyl]-3-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-[4-(dibutylamino)butoxy]phenyl]-3-phenylprop-2-en-1-one
PubChem CID118715723
Molecular FormulaC27H37NO2
Molecular Weight407.60 g/mol
Exact Mass407.28
IUPAC Name(E)-1-[4-[4-(dibutylamino)butoxy]phenyl]-3-phenylprop-2-en-1-one
SMILESCCCCN(CCCC)CCCCOc1ccc(C(=O)/C=C/c2ccccc2)cc1
InChIInChI=1S/C27H37NO2/c1-3-5-20-28(21-6-4-2)22-10-11-23-30-26-17-15-25(16-18-26)27(29)19-14-24-12-8-7-9-13-24/h7-9,12-19H,3-6,10-11,20-23H2,1-2H3/b19-14+
InChIKeyGTRFZKVGZAEOAG-XMHGGMMESA-N
XLogP6.64
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.60
LogP ≤ 56.64
H-Bond Donors ≤ 50
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
4-[3-(4-hexoxyphenyl)-3-oxoprop-1-enyl]benzoic acid
CID 71347268
(E)-3-[4-(3-bromopropoxy)phenyl]-1-(4-hexadecoxyphenyl)prop-2-en-1-one
CID 101163513
(E)-1-(4-ethylperoxyphenyl)-3-(4-pentoxyphenyl)prop-2-en-1-one
CID 21182429
(Z)-3-[4-[3-[4-[(Z)-3-oxo-3-phenylprop-1-enyl]phenoxy]propoxy]phenyl]-1-phenylprop-2-en-1-one
CID 92531173
1-butoxy-4-ethenylbenzene;4-[(E)-3-oxo-3-phenylprop-1-enyl]benzoic acid
CID 174464143
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
[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
1-(4-chlorophenyl)-3-(4-octadecoxyphenyl)prop-2-en-1-one
CID 139681232

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[4-(dibutylamino)butoxy]phenyl]-3-phenylprop-2-en-1-one?
The IUPAC name of (E)-1-[4-[4-(dibutylamino)butoxy]phenyl]-3-phenylprop-2-en-1-one (CID 118715723) is (E)-1-[4-[4-(dibutylamino)butoxy]phenyl]-3-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-[4-(dibutylamino)butoxy]phenyl]-3-phenylprop-2-en-1-one?
The canonical SMILES for (E)-1-[4-[4-(dibutylamino)butoxy]phenyl]-3-phenylprop-2-en-1-one is CCCCN(CCCC)CCCCOc1ccc(C(=O)/C=C/c2ccccc2)cc1.
What is the InChIKey of (E)-1-[4-[4-(dibutylamino)butoxy]phenyl]-3-phenylprop-2-en-1-one?
The InChIKey is GTRFZKVGZAEOAG-XMHGGMMESA-N. The full InChI is InChI=1S/C27H37NO2/c1-3-5-20-28(21-6-4-2)22-10-11-23-30-26-17-15-25(16-18-26)27(29)19-14-24-12-8-7-9-13-24/h7-9,12-19H,3-6,10-11,20-23H2,1-2H3/b19-14+.
What are the key properties of (E)-1-[4-[4-(dibutylamino)butoxy]phenyl]-3-phenylprop-2-en-1-one?
(E)-1-[4-[4-(dibutylamino)butoxy]phenyl]-3-phenylprop-2-en-1-one has a molecular weight of 407.60 g/mol, XLogP of 6.64, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[4-(dibutylamino)butoxy]phenyl]-3-phenylprop-2-en-1-one is sourced from PubChem (CID 118715723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).