(E)-3-(3,5-dimethoxyphenyl)-1-(4-pentoxyphenyl)prop-2-en-1-one

C22H26O4 — CID 70291591

IUPAC(E)-3-(3,5-dimethoxyphenyl)-1-(4-pentoxyphenyl)prop-2-en-1-one
SMILESCCCCCOc1ccc(C(=O)/C=C/c2cc(OC)cc(OC)c2)cc1
InChIInChI=1S/C22H26O4/c1-4-5-6-13-26-19-10-8-18(9-11-19)22(23)12-7-17-14-20(24-2)16-21(15-17)25-3/h7-12,14-16H,4-6,13H2,1-3H3/b12-7+
InChIKeyUIHADLAZGFQACD-KPKJPENVSA-N
MW354.45 g/mol
LogP5.17
Rot. Bonds10

About (E)-3-(3,5-dimethoxyphenyl)-1-(4-pentoxyphenyl)prop-2-en-1-one

(E)-3-(3,5-dimethoxyphenyl)-1-(4-pentoxyphenyl)prop-2-en-1-one (PubChem CID 70291591) has the molecular formula C22H26O4 and a molecular weight of 354.45 g/mol. Its IUPAC name is (E)-3-(3,5-dimethoxyphenyl)-1-(4-pentoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3,5-dimethoxyphenyl)-1-(4-pentoxyphenyl)prop-2-en-1-one
PubChem CID70291591
Molecular FormulaC22H26O4
Molecular Weight354.45 g/mol
Exact Mass354.18
IUPAC Name(E)-3-(3,5-dimethoxyphenyl)-1-(4-pentoxyphenyl)prop-2-en-1-one
SMILESCCCCCOc1ccc(C(=O)/C=C/c2cc(OC)cc(OC)c2)cc1
InChIInChI=1S/C22H26O4/c1-4-5-6-13-26-19-10-8-18(9-11-19)22(23)12-7-17-14-20(24-2)16-21(15-17)25-3/h7-12,14-16H,4-6,13H2,1-3H3/b12-7+
InChIKeyUIHADLAZGFQACD-KPKJPENVSA-N
XLogP5.17
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.45
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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
(E)-1-(4-hexoxyphenyl)-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-en-1-one
CID 59733703
[3-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] (E)-3-(4-tetradecoxyphenyl)prop-2-enoate
CID 102308662
(E)-3-[3,5-di(nonoxy)phenyl]-1-(4-propylsulfanylphenyl)prop-2-en-1-one
CID 19824539
(E)-3-(3,5-dihexadecoxyphenyl)-1-(4-propylsulfanylphenyl)prop-2-en-1-one
CID 19824498
4-[3-(4-hexoxyphenyl)-3-oxoprop-1-enyl]benzoic acid
CID 71347268
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-chlorophenyl)-3-(4-octadecoxyphenyl)prop-2-en-1-one
CID 139681232
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

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,5-dimethoxyphenyl)-1-(4-pentoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(3,5-dimethoxyphenyl)-1-(4-pentoxyphenyl)prop-2-en-1-one (CID 70291591) is (E)-3-(3,5-dimethoxyphenyl)-1-(4-pentoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3,5-dimethoxyphenyl)-1-(4-pentoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(3,5-dimethoxyphenyl)-1-(4-pentoxyphenyl)prop-2-en-1-one is CCCCCOc1ccc(C(=O)/C=C/c2cc(OC)cc(OC)c2)cc1.
What is the InChIKey of (E)-3-(3,5-dimethoxyphenyl)-1-(4-pentoxyphenyl)prop-2-en-1-one?
The InChIKey is UIHADLAZGFQACD-KPKJPENVSA-N. The full InChI is InChI=1S/C22H26O4/c1-4-5-6-13-26-19-10-8-18(9-11-19)22(23)12-7-17-14-20(24-2)16-21(15-17)25-3/h7-12,14-16H,4-6,13H2,1-3H3/b12-7+.
What are the key properties of (E)-3-(3,5-dimethoxyphenyl)-1-(4-pentoxyphenyl)prop-2-en-1-one?
(E)-3-(3,5-dimethoxyphenyl)-1-(4-pentoxyphenyl)prop-2-en-1-one has a molecular weight of 354.45 g/mol, XLogP of 5.17, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,5-dimethoxyphenyl)-1-(4-pentoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 70291591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).