4-(4-chloro-2-nitrophenoxy)-N-[(2R)-4-hydroxy-1-methoxybutan-2-yl]-3-methoxybenzamide

C19H21ClN2O7 — CID 97062743

IUPAC4-(4-chloro-2-nitrophenoxy)-N-[(2R)-4-hydroxy-1-methoxybutan-2-yl]-3-methoxybenzamide
SMILESCOC[C@@H](CCO)NC(=O)c1ccc(Oc2ccc(Cl)cc2[N+](=O)[O-])c(OC)c1
InChIInChI=1S/C19H21ClN2O7/c1-27-11-14(7-8-23)21-19(24)12-3-5-17(18(9-12)28-2)29-16-6-4-13(20)10-15(16)22(25)26/h3-6,9-10,14,23H,7-8,11H2,1-2H3,(H,21,24)/t14-/m1/s1
InChIKeyIXMARLFKYFXSLN-CQSZACIVSA-N
MW424.84 g/mol
LogP3.18
Rot. Bonds10

About 4-(4-chloro-2-nitrophenoxy)-N-[(2R)-4-hydroxy-1-methoxybutan-2-yl]-3-methoxybenzamide

4-(4-chloro-2-nitrophenoxy)-N-[(2R)-4-hydroxy-1-methoxybutan-2-yl]-3-methoxybenzamide (PubChem CID 97062743) has the molecular formula C19H21ClN2O7 and a molecular weight of 424.84 g/mol. Its IUPAC name is 4-(4-chloro-2-nitrophenoxy)-N-[(2R)-4-hydroxy-1-methoxybutan-2-yl]-3-methoxybenzamide.

Molecular Properties

Compound Name4-(4-chloro-2-nitrophenoxy)-N-[(2R)-4-hydroxy-1-methoxybutan-2-yl]-3-methoxybenzamide
PubChem CID97062743
Molecular FormulaC19H21ClN2O7
Molecular Weight424.84 g/mol
Exact Mass424.10
IUPAC Name4-(4-chloro-2-nitrophenoxy)-N-[(2R)-4-hydroxy-1-methoxybutan-2-yl]-3-methoxybenzamide
SMILESCOC[C@@H](CCO)NC(=O)c1ccc(Oc2ccc(Cl)cc2[N+](=O)[O-])c(OC)c1
InChIInChI=1S/C19H21ClN2O7/c1-27-11-14(7-8-23)21-19(24)12-3-5-17(18(9-12)28-2)29-16-6-4-13(20)10-15(16)22(25)26/h3-6,9-10,14,23H,7-8,11H2,1-2H3,(H,21,24)/t14-/m1/s1
InChIKeyIXMARLFKYFXSLN-CQSZACIVSA-N
XLogP3.18
TPSA120.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.84
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

4-(4-chloro-2-nitrophenoxy)-3-methoxy-N-pentan-2-ylbenzamide
CID 42977352
4-fluoro-N-(4-hydroxy-1-methoxybutan-2-yl)-3-methoxybenzamide
CID 103850770
methyl (3R)-3-[[4-(4-chloro-2-nitrophenoxy)-3-methoxybenzoyl]amino]-3-phenylpropanoate
CID 41048335
4-(4-chloro-2-nitrophenoxy)-3-methoxybenzoic acid
CID 2405242
N-(1-amino-2-methylpropan-2-yl)-4-(4-chloro-2-nitrophenoxy)-3-methoxybenzamide
CID 119524853
N-(1-chloro-3-methoxypropan-2-yl)-3-methoxy-4-nitrobenzamide
CID 106183180
3-ethoxy-N-(4-hydroxy-1-methoxybutan-2-yl)-4-methoxybenzamide
CID 103850888
4-(4-chloro-2-nitrophenoxy)-N-(4-fluoro-3-nitrophenyl)-3-methoxybenzamide
CID 26696729
4-(4-chloro-2-nitrophenoxy)-3-methoxy-N-(2,4,6-trimethylphenyl)benzamide
CID 26085838
4-(4-chloro-2-nitrophenoxy)-N-(3,4-dimethylphenyl)-3-methoxybenzamide
CID 18281892
4-(4-chloro-2-nitrophenoxy)-3-methoxy-N-[3-[(2-methoxyacetyl)amino]phenyl]benzamide
CID 55566996
4-(4-chloro-2-nitrophenoxy)-3-methoxy-N-(2-methylphenyl)benzamide
CID 7946667

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-2-nitrophenoxy)-N-[(2R)-4-hydroxy-1-methoxybutan-2-yl]-3-methoxybenzamide?
The IUPAC name of 4-(4-chloro-2-nitrophenoxy)-N-[(2R)-4-hydroxy-1-methoxybutan-2-yl]-3-methoxybenzamide (CID 97062743) is 4-(4-chloro-2-nitrophenoxy)-N-[(2R)-4-hydroxy-1-methoxybutan-2-yl]-3-methoxybenzamide.
What is the SMILES notation for 4-(4-chloro-2-nitrophenoxy)-N-[(2R)-4-hydroxy-1-methoxybutan-2-yl]-3-methoxybenzamide?
The canonical SMILES for 4-(4-chloro-2-nitrophenoxy)-N-[(2R)-4-hydroxy-1-methoxybutan-2-yl]-3-methoxybenzamide is COC[C@@H](CCO)NC(=O)c1ccc(Oc2ccc(Cl)cc2[N+](=O)[O-])c(OC)c1.
What is the InChIKey of 4-(4-chloro-2-nitrophenoxy)-N-[(2R)-4-hydroxy-1-methoxybutan-2-yl]-3-methoxybenzamide?
The InChIKey is IXMARLFKYFXSLN-CQSZACIVSA-N. The full InChI is InChI=1S/C19H21ClN2O7/c1-27-11-14(7-8-23)21-19(24)12-3-5-17(18(9-12)28-2)29-16-6-4-13(20)10-15(16)22(25)26/h3-6,9-10,14,23H,7-8,11H2,1-2H3,(H,21,24)/t14-/m1/s1.
What are the key properties of 4-(4-chloro-2-nitrophenoxy)-N-[(2R)-4-hydroxy-1-methoxybutan-2-yl]-3-methoxybenzamide?
4-(4-chloro-2-nitrophenoxy)-N-[(2R)-4-hydroxy-1-methoxybutan-2-yl]-3-methoxybenzamide has a molecular weight of 424.84 g/mol, XLogP of 3.18, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-2-nitrophenoxy)-N-[(2R)-4-hydroxy-1-methoxybutan-2-yl]-3-methoxybenzamide is sourced from PubChem (CID 97062743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).