1,5-bis(4-pentoxyphenyl)-3-phenylpentane-1,5-dione

C33H40O4 — CID 3785979

IUPAC1,5-bis(4-pentoxyphenyl)-3-phenylpentane-1,5-dione
SMILESCCCCCOc1ccc(C(=O)CC(CC(=O)c2ccc(OCCCCC)cc2)c2ccccc2)cc1
InChIInChI=1S/C33H40O4/c1-3-5-10-22-36-30-18-14-27(15-19-30)32(34)24-29(26-12-8-7-9-13-26)25-33(35)28-16-20-31(21-17-28)37-23-11-6-4-2/h7-9,12-21,29H,3-6,10-11,22-25H2,1-2H3
InChIKeyUVDDSHKURWQSGT-UHFFFAOYSA-N
MW500.68 g/mol
LogP8.45
Rot. Bonds17

About 1,5-bis(4-pentoxyphenyl)-3-phenylpentane-1,5-dione

1,5-bis(4-pentoxyphenyl)-3-phenylpentane-1,5-dione (PubChem CID 3785979) has the molecular formula C33H40O4 and a molecular weight of 500.68 g/mol. Its IUPAC name is 1,5-bis(4-pentoxyphenyl)-3-phenylpentane-1,5-dione.

Molecular Properties

Compound Name1,5-bis(4-pentoxyphenyl)-3-phenylpentane-1,5-dione
PubChem CID3785979
Molecular FormulaC33H40O4
Molecular Weight500.68 g/mol
Exact Mass500.29
IUPAC Name1,5-bis(4-pentoxyphenyl)-3-phenylpentane-1,5-dione
SMILESCCCCCOc1ccc(C(=O)CC(CC(=O)c2ccc(OCCCCC)cc2)c2ccccc2)cc1
InChIInChI=1S/C33H40O4/c1-3-5-10-22-36-30-18-14-27(15-19-30)32(34)24-29(26-12-8-7-9-13-26)25-33(35)28-16-20-31(21-17-28)37-23-11-6-4-2/h7-9,12-21,29H,3-6,10-11,22-25H2,1-2H3
InChIKeyUVDDSHKURWQSGT-UHFFFAOYSA-N
XLogP8.45
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.68
LogP ≤ 58.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-hydroxy-4-(4-octoxyphenyl)-4-oxobutanoic acid
CID 70679366
(3R)-3-amino-3-(4-butoxyphenyl)-1-phenylpropan-1-one
CID 129064445
[4-[hydroxy(phenyl)methyl]phenyl]-(4-octoxyphenyl)methanone
CID 57009230
1-phenylpropyl 4-pentoxybenzoate
CID 54114898
1-(4-butoxyphenyl)-2-phenylpropan-1-one
CID 101074435
[2-(4-octoxybenzoyl)oxy-2-phenylethyl] 4-octoxybenzoate
CID 19742341
[2-(4-decoxybenzoyl)oxy-2-phenylethyl] 4-decoxybenzoate
CID 19742408
3-(4-hexoxyphenyl)-3-oxopropanoic acid
CID 170886905
S-dodecyl (3S)-5-oxo-3,5-diphenylpentanethioate
CID 11974271
4-heptoxy-N-(1-phenylpropyl)benzamide
CID 43911534
(3S)-5-butoxy-5-oxo-3-phenylpentanoic acid
CID 45116505
2-bromo-1-(4-decoxyphenyl)ethanone
CID 13435454

Frequently Asked Questions

What is the IUPAC name of 1,5-bis(4-pentoxyphenyl)-3-phenylpentane-1,5-dione?
The IUPAC name of 1,5-bis(4-pentoxyphenyl)-3-phenylpentane-1,5-dione (CID 3785979) is 1,5-bis(4-pentoxyphenyl)-3-phenylpentane-1,5-dione.
What is the SMILES notation for 1,5-bis(4-pentoxyphenyl)-3-phenylpentane-1,5-dione?
The canonical SMILES for 1,5-bis(4-pentoxyphenyl)-3-phenylpentane-1,5-dione is CCCCCOc1ccc(C(=O)CC(CC(=O)c2ccc(OCCCCC)cc2)c2ccccc2)cc1.
What is the InChIKey of 1,5-bis(4-pentoxyphenyl)-3-phenylpentane-1,5-dione?
The InChIKey is UVDDSHKURWQSGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40O4/c1-3-5-10-22-36-30-18-14-27(15-19-30)32(34)24-29(26-12-8-7-9-13-26)25-33(35)28-16-20-31(21-17-28)37-23-11-6-4-2/h7-9,12-21,29H,3-6,10-11,22-25H2,1-2H3.
What are the key properties of 1,5-bis(4-pentoxyphenyl)-3-phenylpentane-1,5-dione?
1,5-bis(4-pentoxyphenyl)-3-phenylpentane-1,5-dione has a molecular weight of 500.68 g/mol, XLogP of 8.45, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-bis(4-pentoxyphenyl)-3-phenylpentane-1,5-dione is sourced from PubChem (CID 3785979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).