azocan-1-yl-[4-(4-hydroxy-3-methoxyphenyl)phenyl]methanone

C21H25NO3 — CID 118777173

IUPACazocan-1-yl-[4-(4-hydroxy-3-methoxyphenyl)phenyl]methanone
SMILESCOc1cc(-c2ccc(C(=O)N3CCCCCCC3)cc2)ccc1O
InChIInChI=1S/C21H25NO3/c1-25-20-15-18(11-12-19(20)23)16-7-9-17(10-8-16)21(24)22-13-5-3-2-4-6-14-22/h7-12,15,23H,2-6,13-14H2,1H3
InChIKeyBDNFOVGEZCGYDE-UHFFFAOYSA-N
MW339.44 g/mol
LogP4.47
Rot. Bonds3

About azocan-1-yl-[4-(4-hydroxy-3-methoxyphenyl)phenyl]methanone

azocan-1-yl-[4-(4-hydroxy-3-methoxyphenyl)phenyl]methanone (PubChem CID 118777173) has the molecular formula C21H25NO3 and a molecular weight of 339.44 g/mol. Its IUPAC name is azocan-1-yl-[4-(4-hydroxy-3-methoxyphenyl)phenyl]methanone.

Molecular Properties

Compound Nameazocan-1-yl-[4-(4-hydroxy-3-methoxyphenyl)phenyl]methanone
PubChem CID118777173
Molecular FormulaC21H25NO3
Molecular Weight339.44 g/mol
Exact Mass339.18
IUPAC Nameazocan-1-yl-[4-(4-hydroxy-3-methoxyphenyl)phenyl]methanone
SMILESCOc1cc(-c2ccc(C(=O)N3CCCCCCC3)cc2)ccc1O
InChIInChI=1S/C21H25NO3/c1-25-20-15-18(11-12-19(20)23)16-7-9-17(10-8-16)21(24)22-13-5-3-2-4-6-14-22/h7-12,15,23H,2-6,13-14H2,1H3
InChIKeyBDNFOVGEZCGYDE-UHFFFAOYSA-N
XLogP4.47
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-hydroxy-3-methoxybenzoyl)piperidine-4-carboxylic acid
CID 110465982
[4-(azocane-1-carbonyl)phenyl]-(azocan-1-yl)methanone
CID 3317192
azocan-1-yl-(3-fluoro-4-methoxyphenyl)methanone
CID 86906608
(4-hydroxy-3,5-dimethoxyphenyl)-pyrrolidin-1-ylmethanone
CID 13410310
4-hydroxy-3-methoxybenzoic acid;(4-hydroxy-3-methoxyphenyl)-(4-methylpiperazin-1-yl)methanone
CID 158397827
(4-methoxyphenyl)-pyrrolidin-1-yl(111C)methanone
CID 10976580
1-[(3R)-1-[6-(4-hydroxy-3-methoxyphenyl)pyridine-3-carbonyl]piperidin-3-yl]-3-methylbutan-1-one
CID 136713648
(3-ethyl-4-methoxyphenyl)-piperidin-1-ylmethanone
CID 110761899
[4-[3-(1-methoxyethyl)phenyl]phenyl]-piperidin-1-ylmethanone
CID 119065535
(4-iodo-3-methoxyphenyl)-pyrrolidin-1-ylmethanone
CID 155908718
ethane;(4-methylphenyl)-piperidin-1-ylmethanone
CID 142182120
2-chloro-5-[4-(piperidine-1-carbonyl)phenyl]benzoic acid
CID 53228855

Frequently Asked Questions

What is the IUPAC name of azocan-1-yl-[4-(4-hydroxy-3-methoxyphenyl)phenyl]methanone?
The IUPAC name of azocan-1-yl-[4-(4-hydroxy-3-methoxyphenyl)phenyl]methanone (CID 118777173) is azocan-1-yl-[4-(4-hydroxy-3-methoxyphenyl)phenyl]methanone.
What is the SMILES notation for azocan-1-yl-[4-(4-hydroxy-3-methoxyphenyl)phenyl]methanone?
The canonical SMILES for azocan-1-yl-[4-(4-hydroxy-3-methoxyphenyl)phenyl]methanone is COc1cc(-c2ccc(C(=O)N3CCCCCCC3)cc2)ccc1O.
What is the InChIKey of azocan-1-yl-[4-(4-hydroxy-3-methoxyphenyl)phenyl]methanone?
The InChIKey is BDNFOVGEZCGYDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO3/c1-25-20-15-18(11-12-19(20)23)16-7-9-17(10-8-16)21(24)22-13-5-3-2-4-6-14-22/h7-12,15,23H,2-6,13-14H2,1H3.
What are the key properties of azocan-1-yl-[4-(4-hydroxy-3-methoxyphenyl)phenyl]methanone?
azocan-1-yl-[4-(4-hydroxy-3-methoxyphenyl)phenyl]methanone has a molecular weight of 339.44 g/mol, XLogP of 4.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azocan-1-yl-[4-(4-hydroxy-3-methoxyphenyl)phenyl]methanone is sourced from PubChem (CID 118777173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).