N-(2-chloro-4-nitrophenyl)-4-phenyloxane-4-carboxamide

C18H17ClN2O4 — CID 2952053

IUPACN-(2-chloro-4-nitrophenyl)-4-phenyloxane-4-carboxamide
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1Cl)C1(c2ccccc2)CCOCC1
InChIInChI=1S/C18H17ClN2O4/c19-15-12-14(21(23)24)6-7-16(15)20-17(22)18(8-10-25-11-9-18)13-4-2-1-3-5-13/h1-7,12H,8-11H2,(H,20,22)
InChIKeyLAMWTKSBCGDLGI-UHFFFAOYSA-N
MW360.80 g/mol
LogP3.94
Rot. Bonds4

About N-(2-chloro-4-nitrophenyl)-4-phenyloxane-4-carboxamide

N-(2-chloro-4-nitrophenyl)-4-phenyloxane-4-carboxamide (PubChem CID 2952053) has the molecular formula C18H17ClN2O4 and a molecular weight of 360.80 g/mol. Its IUPAC name is N-(2-chloro-4-nitrophenyl)-4-phenyloxane-4-carboxamide.

Molecular Properties

Compound NameN-(2-chloro-4-nitrophenyl)-4-phenyloxane-4-carboxamide
PubChem CID2952053
Molecular FormulaC18H17ClN2O4
Molecular Weight360.80 g/mol
Exact Mass360.09
IUPAC NameN-(2-chloro-4-nitrophenyl)-4-phenyloxane-4-carboxamide
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1Cl)C1(c2ccccc2)CCOCC1
InChIInChI=1S/C18H17ClN2O4/c19-15-12-14(21(23)24)6-7-16(15)20-17(22)18(8-10-25-11-9-18)13-4-2-1-3-5-13/h1-7,12H,8-11H2,(H,20,22)
InChIKeyLAMWTKSBCGDLGI-UHFFFAOYSA-N
XLogP3.94
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.80
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

1-amino-N-(2-chloro-4-nitrophenyl)cyclopropane-1-carboxamide
CID 65464856
N-(2-chloro-4-fluorophenyl)-4-(4-fluorophenyl)oxane-4-carboxamide
CID 60582532
N-(3-nitrophenyl)-1-phenylcyclopropane-1-carboxamide
CID 16558552
N-(3-chloro-2-methylphenyl)-1-(4-nitrophenyl)cyclopropane-1-carboxamide
CID 100789060
4-phenyl-N-(2,4,6-trimethylphenyl)oxane-4-carboxamide
CID 27455998
N-(3-nitrophenyl)-1-phenylcyclopentane-1-carboxamide
CID 1108208
N-(2-chloro-4-nitrophenyl)adamantane-1-carboxamide
CID 4576199
N-(2-cyano-4-ethoxyphenyl)-4-(4-nitrophenyl)oxane-4-carboxamide
CID 100748199
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 1-(4-chlorophenyl)cyclopropane-1-carboxylate
CID 8589080
N-(3-nitrophenyl)-4-[3-(trifluoromethyl)phenyl]oxane-4-carboxamide
CID 60567198
N-(2-nitrophenyl)-1-phenylcyclopentane-1-carboxamide
CID 2877363
N-(2-chloro-4-nitrophenyl)naphthalene-2-carboxamide
CID 21212432

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-nitrophenyl)-4-phenyloxane-4-carboxamide?
The IUPAC name of N-(2-chloro-4-nitrophenyl)-4-phenyloxane-4-carboxamide (CID 2952053) is N-(2-chloro-4-nitrophenyl)-4-phenyloxane-4-carboxamide.
What is the SMILES notation for N-(2-chloro-4-nitrophenyl)-4-phenyloxane-4-carboxamide?
The canonical SMILES for N-(2-chloro-4-nitrophenyl)-4-phenyloxane-4-carboxamide is O=C(Nc1ccc([N+](=O)[O-])cc1Cl)C1(c2ccccc2)CCOCC1.
What is the InChIKey of N-(2-chloro-4-nitrophenyl)-4-phenyloxane-4-carboxamide?
The InChIKey is LAMWTKSBCGDLGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O4/c19-15-12-14(21(23)24)6-7-16(15)20-17(22)18(8-10-25-11-9-18)13-4-2-1-3-5-13/h1-7,12H,8-11H2,(H,20,22).
What are the key properties of N-(2-chloro-4-nitrophenyl)-4-phenyloxane-4-carboxamide?
N-(2-chloro-4-nitrophenyl)-4-phenyloxane-4-carboxamide has a molecular weight of 360.80 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-nitrophenyl)-4-phenyloxane-4-carboxamide is sourced from PubChem (CID 2952053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).