[4-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]-[3-(methoxymethyl)phenyl]methanone

C24H30ClNO4 — CID 155991344

IUPAC[4-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]-[3-(methoxymethyl)phenyl]methanone
SMILESCOCc1cccc(C(=O)N2CCCC(O)(COc3cc(C)c(Cl)c(C)c3)CC2)c1
InChIInChI=1S/C24H30ClNO4/c1-17-12-21(13-18(2)22(17)25)30-16-24(28)8-5-10-26(11-9-24)23(27)20-7-4-6-19(14-20)15-29-3/h4,6-7,12-14,28H,5,8-11,15-16H2,1-3H3
InChIKeyUTQLKFPGPQZAHZ-UHFFFAOYSA-N
MW431.96 g/mol
LogP4.54
Rot. Bonds6

About [4-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]-[3-(methoxymethyl)phenyl]methanone

[4-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]-[3-(methoxymethyl)phenyl]methanone (PubChem CID 155991344) has the molecular formula C24H30ClNO4 and a molecular weight of 431.96 g/mol. Its IUPAC name is [4-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]-[3-(methoxymethyl)phenyl]methanone.

Molecular Properties

Compound Name[4-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]-[3-(methoxymethyl)phenyl]methanone
PubChem CID155991344
Molecular FormulaC24H30ClNO4
Molecular Weight431.96 g/mol
Exact Mass431.19
IUPAC Name[4-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]-[3-(methoxymethyl)phenyl]methanone
SMILESCOCc1cccc(C(=O)N2CCCC(O)(COc3cc(C)c(Cl)c(C)c3)CC2)c1
InChIInChI=1S/C24H30ClNO4/c1-17-12-21(13-18(2)22(17)25)30-16-24(28)8-5-10-26(11-9-24)23(27)20-7-4-6-19(14-20)15-29-3/h4,6-7,12-14,28H,5,8-11,15-16H2,1-3H3
InChIKeyUTQLKFPGPQZAHZ-UHFFFAOYSA-N
XLogP4.54
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.96
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[4-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]-pyridin-2-ylmethanone
CID 155991273
1-[4-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]-3-phenylpropan-1-one
CID 155991385
[4-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]-(2-cyclopropylpyrimidin-5-yl)methanone
CID 155991377
[4-[(4-fluorophenoxy)methyl]-4-hydroxyazepan-1-yl]-(3-methylphenyl)methanone
CID 155991254
1-[4-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]-3-pyridin-3-ylpropan-1-one
CID 155991278
(3-fluoro-4-methylphenyl)-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]methanone
CID 155991713
[4-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]-(1-ethyl-3-propan-2-ylpyrazol-5-yl)methanone
CID 155991310
2-(4-chloro-3,5-dimethylphenoxy)-N-[3-(piperidine-1-carbonyl)phenyl]acetamide
CID 26168331
4-[(4-chloro-3,5-dimethylphenoxy)methyl]-1-(4-methoxyphenyl)sulfonylazepan-4-ol
CID 155991425
(4-ethylphenyl)-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]methanone
CID 155991710
[4-(2-chlorophenyl)piperazin-1-yl]-[3-(methoxymethyl)phenyl]methanone
CID 9209986
azepan-1-yl-[1-[3-(methoxymethyl)benzoyl]piperidin-4-yl]methanone
CID 134029936

Frequently Asked Questions

What is the IUPAC name of [4-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]-[3-(methoxymethyl)phenyl]methanone?
The IUPAC name of [4-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]-[3-(methoxymethyl)phenyl]methanone (CID 155991344) is [4-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]-[3-(methoxymethyl)phenyl]methanone.
What is the SMILES notation for [4-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]-[3-(methoxymethyl)phenyl]methanone?
The canonical SMILES for [4-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]-[3-(methoxymethyl)phenyl]methanone is COCc1cccc(C(=O)N2CCCC(O)(COc3cc(C)c(Cl)c(C)c3)CC2)c1.
What is the InChIKey of [4-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]-[3-(methoxymethyl)phenyl]methanone?
The InChIKey is UTQLKFPGPQZAHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClNO4/c1-17-12-21(13-18(2)22(17)25)30-16-24(28)8-5-10-26(11-9-24)23(27)20-7-4-6-19(14-20)15-29-3/h4,6-7,12-14,28H,5,8-11,15-16H2,1-3H3.
What are the key properties of [4-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]-[3-(methoxymethyl)phenyl]methanone?
[4-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]-[3-(methoxymethyl)phenyl]methanone has a molecular weight of 431.96 g/mol, XLogP of 4.54, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]-[3-(methoxymethyl)phenyl]methanone is sourced from PubChem (CID 155991344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).