(3S)-3-[4-(2-chloro-4-nitrophenoxy)phenoxy]azepan-2-one

C18H17ClN2O5 — CID 95282734

IUPAC(3S)-3-[4-(2-chloro-4-nitrophenoxy)phenoxy]azepan-2-one
SMILESO=C1NCCCC[C@@H]1Oc1ccc(Oc2ccc([N+](=O)[O-])cc2Cl)cc1
InChIInChI=1S/C18H17ClN2O5/c19-15-11-12(21(23)24)4-9-16(15)25-13-5-7-14(8-6-13)26-17-3-1-2-10-20-18(17)22/h4-9,11,17H,1-3,10H2,(H,20,22)/t17-/m0/s1
InChIKeyWFKHMVXIJBQFRQ-KRWDZBQOSA-N
MW376.80 g/mol
LogP4.09
Rot. Bonds5

About (3S)-3-[4-(2-chloro-4-nitrophenoxy)phenoxy]azepan-2-one

(3S)-3-[4-(2-chloro-4-nitrophenoxy)phenoxy]azepan-2-one (PubChem CID 95282734) has the molecular formula C18H17ClN2O5 and a molecular weight of 376.80 g/mol. Its IUPAC name is (3S)-3-[4-(2-chloro-4-nitrophenoxy)phenoxy]azepan-2-one.

Molecular Properties

Compound Name(3S)-3-[4-(2-chloro-4-nitrophenoxy)phenoxy]azepan-2-one
PubChem CID95282734
Molecular FormulaC18H17ClN2O5
Molecular Weight376.80 g/mol
Exact Mass376.08
IUPAC Name(3S)-3-[4-(2-chloro-4-nitrophenoxy)phenoxy]azepan-2-one
SMILESO=C1NCCCC[C@@H]1Oc1ccc(Oc2ccc([N+](=O)[O-])cc2Cl)cc1
InChIInChI=1S/C18H17ClN2O5/c19-15-11-12(21(23)24)4-9-16(15)25-13-5-7-14(8-6-13)26-17-3-1-2-10-20-18(17)22/h4-9,11,17H,1-3,10H2,(H,20,22)/t17-/m0/s1
InChIKeyWFKHMVXIJBQFRQ-KRWDZBQOSA-N
XLogP4.09
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.80
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[4-(2-fluoro-4-nitrophenoxy)phenoxy]azepan-2-one
CID 133287310
2-chloro-1-(4-methylphenoxy)-4-nitrobenzene
CID 2210667
3-[3,5-bis(4-nitrophenoxy)benzoyl]azepan-2-one
CID 18988726
4-nitro-3-(2-oxoazepan-3-yl)oxybenzaldehyde
CID 62114835
azepan-1-yl-[4-(2-chloro-4-nitrophenoxy)phenyl]methanone
CID 1313575
2-chloro-1-(2,4-dichlorophenoxy)-4-nitrobenzene
CID 2726875
5-(2-chloro-4-nitrophenoxy)-2-nitroaniline
CID 106752023
4-(2-chloro-4-nitrophenoxy)-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 1303423
2-chloro-1-(3-fluoro-5-nitrophenoxy)-4-nitrobenzene
CID 80753164
3-chloro-4-(4-nitrophenoxy)benzenesulfonyl chloride
CID 12505133
2-[4-(2-chloro-4-nitrophenoxy)phenoxy]propanoic acid
CID 70626116
3-[(2-methoxy-5-nitrophenyl)methyl]piperidin-2-one
CID 104679100

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-(2-chloro-4-nitrophenoxy)phenoxy]azepan-2-one?
The IUPAC name of (3S)-3-[4-(2-chloro-4-nitrophenoxy)phenoxy]azepan-2-one (CID 95282734) is (3S)-3-[4-(2-chloro-4-nitrophenoxy)phenoxy]azepan-2-one.
What is the SMILES notation for (3S)-3-[4-(2-chloro-4-nitrophenoxy)phenoxy]azepan-2-one?
The canonical SMILES for (3S)-3-[4-(2-chloro-4-nitrophenoxy)phenoxy]azepan-2-one is O=C1NCCCC[C@@H]1Oc1ccc(Oc2ccc([N+](=O)[O-])cc2Cl)cc1.
What is the InChIKey of (3S)-3-[4-(2-chloro-4-nitrophenoxy)phenoxy]azepan-2-one?
The InChIKey is WFKHMVXIJBQFRQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H17ClN2O5/c19-15-11-12(21(23)24)4-9-16(15)25-13-5-7-14(8-6-13)26-17-3-1-2-10-20-18(17)22/h4-9,11,17H,1-3,10H2,(H,20,22)/t17-/m0/s1.
What are the key properties of (3S)-3-[4-(2-chloro-4-nitrophenoxy)phenoxy]azepan-2-one?
(3S)-3-[4-(2-chloro-4-nitrophenoxy)phenoxy]azepan-2-one has a molecular weight of 376.80 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-(2-chloro-4-nitrophenoxy)phenoxy]azepan-2-one is sourced from PubChem (CID 95282734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).