1-[2-[1-[4-(2-methylpropyl)phenyl]butoxy]phenyl]-2-pyridin-2-ylethanone

C27H31NO2 — CID 23203299

IUPAC1-[2-[1-[4-(2-methylpropyl)phenyl]butoxy]phenyl]-2-pyridin-2-ylethanone
SMILESCCCC(Oc1ccccc1C(=O)Cc1ccccn1)c1ccc(CC(C)C)cc1
InChIInChI=1S/C27H31NO2/c1-4-9-26(22-15-13-21(14-16-22)18-20(2)3)30-27-12-6-5-11-24(27)25(29)19-23-10-7-8-17-28-23/h5-8,10-17,20,26H,4,9,18-19H2,1-3H3
InChIKeyZACPQKKXNUTWLR-UHFFFAOYSA-N
MW401.55 g/mol
LogP6.63
Rot. Bonds10

About 1-[2-[1-[4-(2-methylpropyl)phenyl]butoxy]phenyl]-2-pyridin-2-ylethanone

1-[2-[1-[4-(2-methylpropyl)phenyl]butoxy]phenyl]-2-pyridin-2-ylethanone (PubChem CID 23203299) has the molecular formula C27H31NO2 and a molecular weight of 401.55 g/mol. Its IUPAC name is 1-[2-[1-[4-(2-methylpropyl)phenyl]butoxy]phenyl]-2-pyridin-2-ylethanone.

Molecular Properties

Compound Name1-[2-[1-[4-(2-methylpropyl)phenyl]butoxy]phenyl]-2-pyridin-2-ylethanone
PubChem CID23203299
Molecular FormulaC27H31NO2
Molecular Weight401.55 g/mol
Exact Mass401.24
IUPAC Name1-[2-[1-[4-(2-methylpropyl)phenyl]butoxy]phenyl]-2-pyridin-2-ylethanone
SMILESCCCC(Oc1ccccc1C(=O)Cc1ccccn1)c1ccc(CC(C)C)cc1
InChIInChI=1S/C27H31NO2/c1-4-9-26(22-15-13-21(14-16-22)18-20(2)3)30-27-12-6-5-11-24(27)25(29)19-23-10-7-8-17-28-23/h5-8,10-17,20,26H,4,9,18-19H2,1-3H3
InChIKeyZACPQKKXNUTWLR-UHFFFAOYSA-N
XLogP6.63
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.55
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2,3-dimethyl-4-[1-[4-(2-methylpropyl)phenyl]butoxy]phenyl]-2-[4-(hydroxyamino)-4-oxobutoxy]benzamide
CID 139610103
4-(2-methylpropyl)-N-propyl-N-(2-pyridin-2-ylethyl)benzamide
CID 86873559
4-methyl-1-pyridin-2-ylheptan-2-one
CID 62620777
4-(2-methylpropyl)-N-(pyridin-2-ylmethyl)benzamide;molecular hydrogen
CID 142259068
1-(2-iodophenyl)-2-pyridin-2-ylethanone
CID 43118474
3-ethoxy-1-pyridin-2-ylhexan-2-one
CID 116707835
1-(5-fluoro-2-methoxyphenyl)-2-pyridin-2-ylethanone
CID 82769914
N,N-dipropyl-2-pyridin-2-ylacetamide
CID 110696960
methane;3-methyl-1-pyridin-2-ylbutan-2-one
CID 159764567
methyl 4-[1-[4-[(1S)-1-[4-(2-methylpropyl)phenyl]butoxy]benzoyl]imidazo[1,5-a]pyridin-3-yl]butanoate
CID 54207573
bis(pyridin-2-ylmethyl) (2R,3R)-2,3-dipropylbutanedioate
CID 102384709
bis(pyridin-2-ylmethyl) (2S,3S)-2,3-dipropylbutanedioate
CID 102384710

Frequently Asked Questions

What is the IUPAC name of 1-[2-[1-[4-(2-methylpropyl)phenyl]butoxy]phenyl]-2-pyridin-2-ylethanone?
The IUPAC name of 1-[2-[1-[4-(2-methylpropyl)phenyl]butoxy]phenyl]-2-pyridin-2-ylethanone (CID 23203299) is 1-[2-[1-[4-(2-methylpropyl)phenyl]butoxy]phenyl]-2-pyridin-2-ylethanone.
What is the SMILES notation for 1-[2-[1-[4-(2-methylpropyl)phenyl]butoxy]phenyl]-2-pyridin-2-ylethanone?
The canonical SMILES for 1-[2-[1-[4-(2-methylpropyl)phenyl]butoxy]phenyl]-2-pyridin-2-ylethanone is CCCC(Oc1ccccc1C(=O)Cc1ccccn1)c1ccc(CC(C)C)cc1.
What is the InChIKey of 1-[2-[1-[4-(2-methylpropyl)phenyl]butoxy]phenyl]-2-pyridin-2-ylethanone?
The InChIKey is ZACPQKKXNUTWLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31NO2/c1-4-9-26(22-15-13-21(14-16-22)18-20(2)3)30-27-12-6-5-11-24(27)25(29)19-23-10-7-8-17-28-23/h5-8,10-17,20,26H,4,9,18-19H2,1-3H3.
What are the key properties of 1-[2-[1-[4-(2-methylpropyl)phenyl]butoxy]phenyl]-2-pyridin-2-ylethanone?
1-[2-[1-[4-(2-methylpropyl)phenyl]butoxy]phenyl]-2-pyridin-2-ylethanone has a molecular weight of 401.55 g/mol, XLogP of 6.63, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[1-[4-(2-methylpropyl)phenyl]butoxy]phenyl]-2-pyridin-2-ylethanone is sourced from PubChem (CID 23203299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).