(3-chloro-4-hydroxyphenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone

C14H18ClNO3 — CID 107404892

IUPAC(3-chloro-4-hydroxyphenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone
SMILESCC1(O)CCCN(C(=O)c2ccc(O)c(Cl)c2)CC1
InChIInChI=1S/C14H18ClNO3/c1-14(19)5-2-7-16(8-6-14)13(18)10-3-4-12(17)11(15)9-10/h3-4,9,17,19H,2,5-8H2,1H3
InChIKeyHOSCVYIGKSXXQG-UHFFFAOYSA-N
MW283.75 g/mol
LogP2.42
Rot. Bonds1

About (3-chloro-4-hydroxyphenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone

(3-chloro-4-hydroxyphenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone (PubChem CID 107404892) has the molecular formula C14H18ClNO3 and a molecular weight of 283.75 g/mol. Its IUPAC name is (3-chloro-4-hydroxyphenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone.

Molecular Properties

Compound Name(3-chloro-4-hydroxyphenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone
PubChem CID107404892
Molecular FormulaC14H18ClNO3
Molecular Weight283.75 g/mol
Exact Mass283.10
IUPAC Name(3-chloro-4-hydroxyphenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone
SMILESCC1(O)CCCN(C(=O)c2ccc(O)c(Cl)c2)CC1
InChIInChI=1S/C14H18ClNO3/c1-14(19)5-2-7-16(8-6-14)13(18)10-3-4-12(17)11(15)9-10/h3-4,9,17,19H,2,5-8H2,1H3
InChIKeyHOSCVYIGKSXXQG-UHFFFAOYSA-N
XLogP2.42
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.75
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3,4-dichlorophenyl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone
CID 80707064
(3,4-dihydroxyphenyl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone
CID 103957511
(5-chloro-2-hydroxyphenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone
CID 107404871
(3,4-dihydroxyphenyl)-(3-hydroxy-3-methylpiperidin-1-yl)methanone
CID 103958250
(3-amino-4-methylphenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone
CID 107403478
(3,4-dimethoxyphenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone
CID 107406157
(4-hydroxy-4-methylazepan-1-yl)-(4-sulfanylphenyl)methanone
CID 107408930
(4-hydroxy-4-methylazepan-1-yl)-(2-methyl-4-pyridinyl)methanone
CID 107406591
1,3-benzodioxol-5-yl-(4-hydroxy-4-methylazepan-1-yl)methanone
CID 107406160
(2-chlorophenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone
CID 107406239
(3-chloro-5-methylphenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone
CID 107406073
(3-chloro-4-hydroxyphenyl)-(3-methylpiperidin-1-yl)methanone
CID 18105294

Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-hydroxyphenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone?
The IUPAC name of (3-chloro-4-hydroxyphenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone (CID 107404892) is (3-chloro-4-hydroxyphenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone.
What is the SMILES notation for (3-chloro-4-hydroxyphenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone?
The canonical SMILES for (3-chloro-4-hydroxyphenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone is CC1(O)CCCN(C(=O)c2ccc(O)c(Cl)c2)CC1.
What is the InChIKey of (3-chloro-4-hydroxyphenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone?
The InChIKey is HOSCVYIGKSXXQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO3/c1-14(19)5-2-7-16(8-6-14)13(18)10-3-4-12(17)11(15)9-10/h3-4,9,17,19H,2,5-8H2,1H3.
What are the key properties of (3-chloro-4-hydroxyphenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone?
(3-chloro-4-hydroxyphenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone has a molecular weight of 283.75 g/mol, XLogP of 2.42, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-hydroxyphenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone is sourced from PubChem (CID 107404892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).