[4-[2-(azepan-1-yl)ethoxy]phenyl]-[2-(2,4-difluorophenyl)-6-hydroxynaphthalen-1-yl]methanone;hydrochloride

C31H30ClF2NO3 — CID 67005075

IUPAC[4-[2-(azepan-1-yl)ethoxy]phenyl]-[2-(2,4-difluorophenyl)-6-hydroxynaphthalen-1-yl]methanone;hydrochloride
SMILESCl.O=C(c1ccc(OCCN2CCCCCC2)cc1)c1c(-c2ccc(F)cc2F)ccc2cc(O)ccc12
InChIInChI=1S/C31H29F2NO3.ClH/c32-23-8-13-27(29(33)20-23)28-12-7-22-19-24(35)9-14-26(22)30(28)31(36)21-5-10-25(11-6-21)37-18-17-34-15-3-1-2-4-16-34;/h5-14,19-20,35H,1-4,15-18H2;1H
InChIKeyMZYPZFIYKGJAAW-UHFFFAOYSA-N
MW538.03 g/mol
LogP7.40
Rot. Bonds7

About [4-[2-(azepan-1-yl)ethoxy]phenyl]-[2-(2,4-difluorophenyl)-6-hydroxynaphthalen-1-yl]methanone;hydrochloride

[4-[2-(azepan-1-yl)ethoxy]phenyl]-[2-(2,4-difluorophenyl)-6-hydroxynaphthalen-1-yl]methanone;hydrochloride (PubChem CID 67005075) has the molecular formula C31H30ClF2NO3 and a molecular weight of 538.03 g/mol. Its IUPAC name is [4-[2-(azepan-1-yl)ethoxy]phenyl]-[2-(2,4-difluorophenyl)-6-hydroxynaphthalen-1-yl]methanone;hydrochloride.

Molecular Properties

Compound Name[4-[2-(azepan-1-yl)ethoxy]phenyl]-[2-(2,4-difluorophenyl)-6-hydroxynaphthalen-1-yl]methanone;hydrochloride
PubChem CID67005075
Molecular FormulaC31H30ClF2NO3
Molecular Weight538.03 g/mol
Exact Mass537.19
IUPAC Name[4-[2-(azepan-1-yl)ethoxy]phenyl]-[2-(2,4-difluorophenyl)-6-hydroxynaphthalen-1-yl]methanone;hydrochloride
SMILESCl.O=C(c1ccc(OCCN2CCCCCC2)cc1)c1c(-c2ccc(F)cc2F)ccc2cc(O)ccc12
InChIInChI=1S/C31H29F2NO3.ClH/c32-23-8-13-27(29(33)20-23)28-12-7-22-19-24(35)9-14-26(22)30(28)31(36)21-5-10-25(11-6-21)37-18-17-34-15-3-1-2-4-16-34;/h5-14,19-20,35H,1-4,15-18H2;1H
InChIKeyMZYPZFIYKGJAAW-UHFFFAOYSA-N
XLogP7.40
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.03
LogP ≤ 57.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[6-hydroxy-2-(2,3,5-trifluorophenyl)naphthalen-1-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone
CID 11237470
[2-(2,4-difluorophenyl)naphthalen-1-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone
CID 123788766
[2-(3-fluorophenyl)-6-hydroxynaphthalen-1-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone;hydrochloride
CID 68950038
[2-(2,6-difluorophenyl)-6-hydroxynaphthalen-1-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone
CID 67004256
[2-(3,4-dihydroxyphenyl)-6-hydroxynaphthalen-1-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone
CID 19362234
1-[2-[4-[1-[2-(2,4-difluorophenyl)-6-methoxynaphthalen-1-yl]ethenyl]phenoxy]ethyl]piperidine
CID 143085015
6-(2-fluorophenyl)-5-[4-(2-piperidin-1-ylethoxy)phenoxy]naphthalen-2-ol;hydrochloride
CID 67005014
5-[hydroxy-[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-6-(2,4,6-trifluorophenyl)naphthalen-2-ol;hydrochloride
CID 67004190
[2-(4-chloro-2-methoxyphenyl)-6-methoxynaphthalen-1-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone
CID 19362215
bis([6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone);dihydrochloride
CID 173469458
2-methoxy-3-[6-methoxy-1-[4-(2-piperidin-1-ylethoxy)benzoyl]naphthalen-2-yl]benzoic acid
CID 58877996
[8-hydroxy-3-(4-hydroxyphenyl)-6H-isoindolo[2,1-a]indol-11-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone
CID 139932268

Frequently Asked Questions

What is the IUPAC name of [4-[2-(azepan-1-yl)ethoxy]phenyl]-[2-(2,4-difluorophenyl)-6-hydroxynaphthalen-1-yl]methanone;hydrochloride?
The IUPAC name of [4-[2-(azepan-1-yl)ethoxy]phenyl]-[2-(2,4-difluorophenyl)-6-hydroxynaphthalen-1-yl]methanone;hydrochloride (CID 67005075) is [4-[2-(azepan-1-yl)ethoxy]phenyl]-[2-(2,4-difluorophenyl)-6-hydroxynaphthalen-1-yl]methanone;hydrochloride.
What is the SMILES notation for [4-[2-(azepan-1-yl)ethoxy]phenyl]-[2-(2,4-difluorophenyl)-6-hydroxynaphthalen-1-yl]methanone;hydrochloride?
The canonical SMILES for [4-[2-(azepan-1-yl)ethoxy]phenyl]-[2-(2,4-difluorophenyl)-6-hydroxynaphthalen-1-yl]methanone;hydrochloride is Cl.O=C(c1ccc(OCCN2CCCCCC2)cc1)c1c(-c2ccc(F)cc2F)ccc2cc(O)ccc12.
What is the InChIKey of [4-[2-(azepan-1-yl)ethoxy]phenyl]-[2-(2,4-difluorophenyl)-6-hydroxynaphthalen-1-yl]methanone;hydrochloride?
The InChIKey is MZYPZFIYKGJAAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F2NO3.ClH/c32-23-8-13-27(29(33)20-23)28-12-7-22-19-24(35)9-14-26(22)30(28)31(36)21-5-10-25(11-6-21)37-18-17-34-15-3-1-2-4-16-34;/h5-14,19-20,35H,1-4,15-18H2;1H.
What are the key properties of [4-[2-(azepan-1-yl)ethoxy]phenyl]-[2-(2,4-difluorophenyl)-6-hydroxynaphthalen-1-yl]methanone;hydrochloride?
[4-[2-(azepan-1-yl)ethoxy]phenyl]-[2-(2,4-difluorophenyl)-6-hydroxynaphthalen-1-yl]methanone;hydrochloride has a molecular weight of 538.03 g/mol, XLogP of 7.40, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(azepan-1-yl)ethoxy]phenyl]-[2-(2,4-difluorophenyl)-6-hydroxynaphthalen-1-yl]methanone;hydrochloride is sourced from PubChem (CID 67005075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).