1,5-bis(3-butoxyphenyl)penta-1,4-dien-3-one

C25H30O3 — CID 77385934

IUPAC1,5-bis(3-butoxyphenyl)penta-1,4-dien-3-one
SMILESCCCCOc1cccc(C=CC(=O)C=Cc2cccc(OCCCC)c2)c1
InChIInChI=1S/C25H30O3/c1-3-5-17-27-24-11-7-9-21(19-24)13-15-23(26)16-14-22-10-8-12-25(20-22)28-18-6-4-2/h7-16,19-20H,3-6,17-18H2,1-2H3
InChIKeyLCUNJALORQQILK-UHFFFAOYSA-N
MW378.51 g/mol
LogP6.34
Rot. Bonds12

About 1,5-bis(3-butoxyphenyl)penta-1,4-dien-3-one

1,5-bis(3-butoxyphenyl)penta-1,4-dien-3-one (PubChem CID 77385934) has the molecular formula C25H30O3 and a molecular weight of 378.51 g/mol. Its IUPAC name is 1,5-bis(3-butoxyphenyl)penta-1,4-dien-3-one.

Molecular Properties

Compound Name1,5-bis(3-butoxyphenyl)penta-1,4-dien-3-one
PubChem CID77385934
Molecular FormulaC25H30O3
Molecular Weight378.51 g/mol
Exact Mass378.22
IUPAC Name1,5-bis(3-butoxyphenyl)penta-1,4-dien-3-one
SMILESCCCCOc1cccc(C=CC(=O)C=Cc2cccc(OCCCC)c2)c1
InChIInChI=1S/C25H30O3/c1-3-5-17-27-24-11-7-9-21(19-24)13-15-23(26)16-14-22-10-8-12-25(20-22)28-18-6-4-2/h7-16,19-20H,3-6,17-18H2,1-2H3
InChIKeyLCUNJALORQQILK-UHFFFAOYSA-N
XLogP6.34
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.51
LogP ≤ 56.34
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

3-(3-butoxyphenyl)prop-2-enoic acid
CID 54374126
propyl 3-(3-butoxyphenyl)prop-2-enoate
CID 130331772
3-(3-tridecoxyphenyl)prop-2-enoic acid
CID 139730309
3-(3-hexoxyphenyl)prop-2-enoic acid
CID 70242583
(E)-3-(3-butoxyphenyl)-1-(2-chlorophenyl)prop-2-en-1-one
CID 89063546
(E)-3-(3-butoxyphenyl)-1-(2,5-difluorophenyl)prop-2-en-1-one
CID 89063547
3-butoxybenzaldehyde;ethane
CID 91380350
3,7-dimethyl-9-(3-nonoxyphenyl)nona-2,4,6,8-tetraenoic acid
CID 173400330
propan-2-yl 3-(3-propoxyphenyl)prop-2-enoate
CID 130331837
(E)-N-(3-butoxyphenyl)-3-phenylprop-2-enamide
CID 17094994
3-butoxybenzaldehyde;3-hydroxybenzaldehyde
CID 157058924
[3-[(4E)-5-(3-acetyloxyphenyl)-3-oxopenta-1,4-dienyl]phenyl] acetate
CID 5356079

Frequently Asked Questions

What is the IUPAC name of 1,5-bis(3-butoxyphenyl)penta-1,4-dien-3-one?
The IUPAC name of 1,5-bis(3-butoxyphenyl)penta-1,4-dien-3-one (CID 77385934) is 1,5-bis(3-butoxyphenyl)penta-1,4-dien-3-one.
What is the SMILES notation for 1,5-bis(3-butoxyphenyl)penta-1,4-dien-3-one?
The canonical SMILES for 1,5-bis(3-butoxyphenyl)penta-1,4-dien-3-one is CCCCOc1cccc(C=CC(=O)C=Cc2cccc(OCCCC)c2)c1.
What is the InChIKey of 1,5-bis(3-butoxyphenyl)penta-1,4-dien-3-one?
The InChIKey is LCUNJALORQQILK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30O3/c1-3-5-17-27-24-11-7-9-21(19-24)13-15-23(26)16-14-22-10-8-12-25(20-22)28-18-6-4-2/h7-16,19-20H,3-6,17-18H2,1-2H3.
What are the key properties of 1,5-bis(3-butoxyphenyl)penta-1,4-dien-3-one?
1,5-bis(3-butoxyphenyl)penta-1,4-dien-3-one has a molecular weight of 378.51 g/mol, XLogP of 6.34, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-bis(3-butoxyphenyl)penta-1,4-dien-3-one is sourced from PubChem (CID 77385934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).