(E)-1-(4-pentoxyphenyl)-3-(4-prop-2-enoxyphenyl)prop-2-en-1-one

C23H26O3 — CID 6056566

IUPAC(E)-1-(4-pentoxyphenyl)-3-(4-prop-2-enoxyphenyl)prop-2-en-1-one
SMILESC=CCOc1ccc(/C=C/C(=O)c2ccc(OCCCCC)cc2)cc1
InChIInChI=1S/C23H26O3/c1-3-5-6-18-26-22-14-10-20(11-15-22)23(24)16-9-19-7-12-21(13-8-19)25-17-4-2/h4,7-16H,2-3,5-6,17-18H2,1H3/b16-9+
InChIKeyCWHCKEMPCYSRSK-CXUHLZMHSA-N
MW350.46 g/mol
LogP5.72
Rot. Bonds11

About (E)-1-(4-pentoxyphenyl)-3-(4-prop-2-enoxyphenyl)prop-2-en-1-one

(E)-1-(4-pentoxyphenyl)-3-(4-prop-2-enoxyphenyl)prop-2-en-1-one (PubChem CID 6056566) has the molecular formula C23H26O3 and a molecular weight of 350.46 g/mol. Its IUPAC name is (E)-1-(4-pentoxyphenyl)-3-(4-prop-2-enoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-pentoxyphenyl)-3-(4-prop-2-enoxyphenyl)prop-2-en-1-one
PubChem CID6056566
Molecular FormulaC23H26O3
Molecular Weight350.46 g/mol
Exact Mass350.19
IUPAC Name(E)-1-(4-pentoxyphenyl)-3-(4-prop-2-enoxyphenyl)prop-2-en-1-one
SMILESC=CCOc1ccc(/C=C/C(=O)c2ccc(OCCCCC)cc2)cc1
InChIInChI=1S/C23H26O3/c1-3-5-6-18-26-22-14-10-20(11-15-22)23(24)16-9-19-7-12-21(13-8-19)25-17-4-2/h4,7-16H,2-3,5-6,17-18H2,1H3/b16-9+
InChIKeyCWHCKEMPCYSRSK-CXUHLZMHSA-N
XLogP5.72
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.46
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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
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)-3-[4-(3-bromopropoxy)phenyl]-1-(4-hexadecoxyphenyl)prop-2-en-1-one
CID 101163513
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-ethylperoxyphenyl)-3-(4-pentoxyphenyl)prop-2-en-1-one
CID 21182429
1-[4-(4-pentylphenyl)phenyl]-3-(4-undecoxyphenyl)prop-2-en-1-one
CID 91073436
1-(4-butylsulfanylphenyl)-3-(4-docosoxyphenyl)prop-2-en-1-one
CID 70379377

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-pentoxyphenyl)-3-(4-prop-2-enoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(4-pentoxyphenyl)-3-(4-prop-2-enoxyphenyl)prop-2-en-1-one (CID 6056566) is (E)-1-(4-pentoxyphenyl)-3-(4-prop-2-enoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-pentoxyphenyl)-3-(4-prop-2-enoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-pentoxyphenyl)-3-(4-prop-2-enoxyphenyl)prop-2-en-1-one is C=CCOc1ccc(/C=C/C(=O)c2ccc(OCCCCC)cc2)cc1.
What is the InChIKey of (E)-1-(4-pentoxyphenyl)-3-(4-prop-2-enoxyphenyl)prop-2-en-1-one?
The InChIKey is CWHCKEMPCYSRSK-CXUHLZMHSA-N. The full InChI is InChI=1S/C23H26O3/c1-3-5-6-18-26-22-14-10-20(11-15-22)23(24)16-9-19-7-12-21(13-8-19)25-17-4-2/h4,7-16H,2-3,5-6,17-18H2,1H3/b16-9+.
What are the key properties of (E)-1-(4-pentoxyphenyl)-3-(4-prop-2-enoxyphenyl)prop-2-en-1-one?
(E)-1-(4-pentoxyphenyl)-3-(4-prop-2-enoxyphenyl)prop-2-en-1-one has a molecular weight of 350.46 g/mol, XLogP of 5.72, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-pentoxyphenyl)-3-(4-prop-2-enoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 6056566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).