[4-[1-[6-(4-acetylphenyl)-2-pyridinyl]pentoxy]-2-methylphenyl] acetate

C27H29NO4 — CID 90968659

IUPAC[4-[1-[6-(4-acetylphenyl)-2-pyridinyl]pentoxy]-2-methylphenyl] acetate
SMILESCCCCC(Oc1ccc(OC(C)=O)c(C)c1)c1cccc(-c2ccc(C(C)=O)cc2)n1
InChIInChI=1S/C27H29NO4/c1-5-6-10-27(32-23-15-16-26(18(2)17-23)31-20(4)30)25-9-7-8-24(28-25)22-13-11-21(12-14-22)19(3)29/h7-9,11-17,27H,5-6,10H2,1-4H3
InChIKeyNZGVLYARAAGVKQ-UHFFFAOYSA-N
MW431.53 g/mol
LogP6.50
Rot. Bonds9

About [4-[1-[6-(4-acetylphenyl)-2-pyridinyl]pentoxy]-2-methylphenyl] acetate

[4-[1-[6-(4-acetylphenyl)-2-pyridinyl]pentoxy]-2-methylphenyl] acetate (PubChem CID 90968659) has the molecular formula C27H29NO4 and a molecular weight of 431.53 g/mol. Its IUPAC name is [4-[1-[6-(4-acetylphenyl)-2-pyridinyl]pentoxy]-2-methylphenyl] acetate.

Molecular Properties

Compound Name[4-[1-[6-(4-acetylphenyl)-2-pyridinyl]pentoxy]-2-methylphenyl] acetate
PubChem CID90968659
Molecular FormulaC27H29NO4
Molecular Weight431.53 g/mol
Exact Mass431.21
IUPAC Name[4-[1-[6-(4-acetylphenyl)-2-pyridinyl]pentoxy]-2-methylphenyl] acetate
SMILESCCCCC(Oc1ccc(OC(C)=O)c(C)c1)c1cccc(-c2ccc(C(C)=O)cc2)n1
InChIInChI=1S/C27H29NO4/c1-5-6-10-27(32-23-15-16-26(18(2)17-23)31-20(4)30)25-9-7-8-24(28-25)22-13-11-21(12-14-22)19(3)29/h7-9,11-17,27H,5-6,10H2,1-4H3
InChIKeyNZGVLYARAAGVKQ-UHFFFAOYSA-N
XLogP6.50
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.53
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-methyl-4-[(1S)-1-[6-(4-prop-1-en-2-ylphenyl)-2-pyridinyl]pentoxy]phenoxy]acetic acid
CID 89319005
3-[2-methyl-4-[1-[6-(4-prop-1-en-2-ylphenyl)-2-pyridinyl]pentoxy]phenoxy]prop-1-en-2-ol
CID 89319004
[4-[(1S)-2-ethoxy-1-[6-(4-methoxyphenyl)-2-pyridinyl]ethoxy]-2-methylphenyl] acetate
CID 90799911
2-[4-[1-[6-(4-acetylphenyl)-2-pyridinyl]-2-ethoxyethoxy]-2-methylphenoxy]acetic acid
CID 58629810
3-[4-[(1S)-1-[6-(4-chlorophenyl)-2-pyridinyl]pentoxy]-2-methylphenoxy]prop-1-en-2-ol
CID 89319108
4-[1-[6-(4-chlorophenyl)-2-pyridinyl]pentoxy]-2-methylphenol
CID 69381377
[4-[(1S)-1-(6-bromo-2-pyridinyl)pentoxy]-2-methylphenyl] butanoate
CID 91239317
3-[2-methyl-4-[(1R)-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]propanoic acid
CID 69211889
[4-[1-[3-(4-fluorophenyl)-2-methylphenyl]pentoxy]-2-methylphenyl] acetate
CID 91609810
2-[4-[1-[6-(4-acetyl-3-methoxyphenyl)-2-pyridinyl]ethoxy]-2-methylphenoxy]acetic acid;butane
CID 160899507
2-[4-[1-[6-(4-cyanophenyl)-2-pyridinyl]pentoxy]-2-ethylphenoxy]acetic acid;2-[2-ethyl-4-[1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenoxy]acetic acid
CID 160691882
ethyl 2-[2-methyl-4-[3-methyl-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]butoxy]phenoxy]acetate
CID 58629882

Frequently Asked Questions

What is the IUPAC name of [4-[1-[6-(4-acetylphenyl)-2-pyridinyl]pentoxy]-2-methylphenyl] acetate?
The IUPAC name of [4-[1-[6-(4-acetylphenyl)-2-pyridinyl]pentoxy]-2-methylphenyl] acetate (CID 90968659) is [4-[1-[6-(4-acetylphenyl)-2-pyridinyl]pentoxy]-2-methylphenyl] acetate.
What is the SMILES notation for [4-[1-[6-(4-acetylphenyl)-2-pyridinyl]pentoxy]-2-methylphenyl] acetate?
The canonical SMILES for [4-[1-[6-(4-acetylphenyl)-2-pyridinyl]pentoxy]-2-methylphenyl] acetate is CCCCC(Oc1ccc(OC(C)=O)c(C)c1)c1cccc(-c2ccc(C(C)=O)cc2)n1.
What is the InChIKey of [4-[1-[6-(4-acetylphenyl)-2-pyridinyl]pentoxy]-2-methylphenyl] acetate?
The InChIKey is NZGVLYARAAGVKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NO4/c1-5-6-10-27(32-23-15-16-26(18(2)17-23)31-20(4)30)25-9-7-8-24(28-25)22-13-11-21(12-14-22)19(3)29/h7-9,11-17,27H,5-6,10H2,1-4H3.
What are the key properties of [4-[1-[6-(4-acetylphenyl)-2-pyridinyl]pentoxy]-2-methylphenyl] acetate?
[4-[1-[6-(4-acetylphenyl)-2-pyridinyl]pentoxy]-2-methylphenyl] acetate has a molecular weight of 431.53 g/mol, XLogP of 6.50, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-[6-(4-acetylphenyl)-2-pyridinyl]pentoxy]-2-methylphenyl] acetate is sourced from PubChem (CID 90968659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).