1-[4-[5-(4-hexoxyphenyl)-2-pyridinyl]phenyl]ethanone

C25H27NO2 — CID 58428302

IUPAC1-[4-[5-(4-hexoxyphenyl)-2-pyridinyl]phenyl]ethanone
SMILESCCCCCCOc1ccc(-c2ccc(-c3ccc(C(C)=O)cc3)nc2)cc1
InChIInChI=1S/C25H27NO2/c1-3-4-5-6-17-28-24-14-11-21(12-15-24)23-13-16-25(26-18-23)22-9-7-20(8-10-22)19(2)27/h7-16,18H,3-6,17H2,1-2H3
InChIKeyDLRNFGZQVKKJTA-UHFFFAOYSA-N
MW373.50 g/mol
LogP6.58
Rot. Bonds9

About 1-[4-[5-(4-hexoxyphenyl)-2-pyridinyl]phenyl]ethanone

1-[4-[5-(4-hexoxyphenyl)-2-pyridinyl]phenyl]ethanone (PubChem CID 58428302) has the molecular formula C25H27NO2 and a molecular weight of 373.50 g/mol. Its IUPAC name is 1-[4-[5-(4-hexoxyphenyl)-2-pyridinyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[5-(4-hexoxyphenyl)-2-pyridinyl]phenyl]ethanone
PubChem CID58428302
Molecular FormulaC25H27NO2
Molecular Weight373.50 g/mol
Exact Mass373.20
IUPAC Name1-[4-[5-(4-hexoxyphenyl)-2-pyridinyl]phenyl]ethanone
SMILESCCCCCCOc1ccc(-c2ccc(-c3ccc(C(C)=O)cc3)nc2)cc1
InChIInChI=1S/C25H27NO2/c1-3-4-5-6-17-28-24-14-11-21(12-15-24)23-13-16-25(26-18-23)22-9-7-20(8-10-22)19(2)27/h7-16,18H,3-6,17H2,1-2H3
InChIKeyDLRNFGZQVKKJTA-UHFFFAOYSA-N
XLogP6.58
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.50
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-(4-hexoxyphenyl)pyridine-3-carboxylic acid
CID 12576504
2-[4-(4-heptoxyphenyl)phenyl]-5-(4-methylphenyl)pyridine
CID 102122193
6-(4-pentoxyphenyl)pyridine-3-carboxylic acid
CID 12576503
5-(4-heptoxyphenyl)-2-(4-heptylphenyl)pyridine
CID 139601500
6-(1,1,1-trifluoropropan-2-yloxy)hexyl 4-[6-(4-nonoxyphenyl)-3-pyridinyl]benzoate
CID 139802755
6-(1,1,1-trifluoropropan-2-yloxy)hexyl 4-[5-(4-hexadecoxyphenyl)-2-pyridinyl]benzoate
CID 139802676
1-(4-pentoxyphenyl)ethanone;1,4-xylene
CID 142206673
[4-[6-[6-[5-[4-(4-tetradecoxybenzoyl)oxyphenyl]-2-pyridinyl]-2-pyridinyl]-3-pyridinyl]phenyl] 4-tetradecoxybenzoate
CID 101445710
2,5-bis(4-hexoxyphenyl)pyrazine
CID 86183417
1-[4-[4-(4-propoxyphenyl)phenyl]phenyl]ethanone
CID 59457885
[6-(4-hexoxyphenyl)-3-pyridinyl] 4-butylbenzoate
CID 139624157
[6-(4-heptoxyphenyl)-3-pyridinyl] 4-hexylbenzoate
CID 139624084

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-(4-hexoxyphenyl)-2-pyridinyl]phenyl]ethanone?
The IUPAC name of 1-[4-[5-(4-hexoxyphenyl)-2-pyridinyl]phenyl]ethanone (CID 58428302) is 1-[4-[5-(4-hexoxyphenyl)-2-pyridinyl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[5-(4-hexoxyphenyl)-2-pyridinyl]phenyl]ethanone?
The canonical SMILES for 1-[4-[5-(4-hexoxyphenyl)-2-pyridinyl]phenyl]ethanone is CCCCCCOc1ccc(-c2ccc(-c3ccc(C(C)=O)cc3)nc2)cc1.
What is the InChIKey of 1-[4-[5-(4-hexoxyphenyl)-2-pyridinyl]phenyl]ethanone?
The InChIKey is DLRNFGZQVKKJTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO2/c1-3-4-5-6-17-28-24-14-11-21(12-15-24)23-13-16-25(26-18-23)22-9-7-20(8-10-22)19(2)27/h7-16,18H,3-6,17H2,1-2H3.
What are the key properties of 1-[4-[5-(4-hexoxyphenyl)-2-pyridinyl]phenyl]ethanone?
1-[4-[5-(4-hexoxyphenyl)-2-pyridinyl]phenyl]ethanone has a molecular weight of 373.50 g/mol, XLogP of 6.58, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-(4-hexoxyphenyl)-2-pyridinyl]phenyl]ethanone is sourced from PubChem (CID 58428302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).