4-[3-(3-chlorophenoxy)-5-nitrophenoxy]-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]benzamide

C23H21ClN2O8 — CID 30449264

IUPAC4-[3-(3-chlorophenoxy)-5-nitrophenoxy]-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]benzamide
SMILESO=C(NC(CO)(CO)CO)c1ccc(Oc2cc(Oc3cccc(Cl)c3)cc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C23H21ClN2O8/c24-16-2-1-3-19(8-16)34-21-10-17(26(31)32)9-20(11-21)33-18-6-4-15(5-7-18)22(30)25-23(12-27,13-28)14-29/h1-11,27-29H,12-14H2,(H,25,30)
InChIKeyYNHFYWKYPRLEQS-UHFFFAOYSA-N
MW488.88 g/mol
LogP3.28
Rot. Bonds10

About 4-[3-(3-chlorophenoxy)-5-nitrophenoxy]-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]benzamide

4-[3-(3-chlorophenoxy)-5-nitrophenoxy]-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]benzamide (PubChem CID 30449264) has the molecular formula C23H21ClN2O8 and a molecular weight of 488.88 g/mol. Its IUPAC name is 4-[3-(3-chlorophenoxy)-5-nitrophenoxy]-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]benzamide.

Molecular Properties

Compound Name4-[3-(3-chlorophenoxy)-5-nitrophenoxy]-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]benzamide
PubChem CID30449264
Molecular FormulaC23H21ClN2O8
Molecular Weight488.88 g/mol
Exact Mass488.10
IUPAC Name4-[3-(3-chlorophenoxy)-5-nitrophenoxy]-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]benzamide
SMILESO=C(NC(CO)(CO)CO)c1ccc(Oc2cc(Oc3cccc(Cl)c3)cc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C23H21ClN2O8/c24-16-2-1-3-19(8-16)34-21-10-17(26(31)32)9-20(11-21)33-18-6-4-15(5-7-18)22(30)25-23(12-27,13-28)14-29/h1-11,27-29H,12-14H2,(H,25,30)
InChIKeyYNHFYWKYPRLEQS-UHFFFAOYSA-N
XLogP3.28
TPSA151.39 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.88
LogP ≤ 53.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

N-(5-bromo-2-pyridinyl)-4-[3-(3-chlorophenoxy)-5-nitrophenoxy]benzamide
CID 3743697
1-chloro-3-(4-nitrophenoxy)benzene
CID 16815
3-chloro-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-5-nitrobenzamide
CID 107845619
1-(3-chlorophenoxy)-3-fluoro-5-nitrobenzene
CID 80753305
N-[(2,5-dichlorophenyl)methyl]-3-(4-nitrophenoxy)benzamide
CID 171677644
3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoyl]-5-nitrobenzoic acid
CID 22749357
5-[(3-chlorophenoxy)methyl]-N-[3-(4-methylphenoxy)-5-nitrophenyl]furan-2-carboxamide
CID 19446177
5-[(3-chlorophenoxy)methyl]-N-[3-(4-methoxyphenoxy)-5-nitrophenyl]furan-2-carboxamide
CID 19446179
N-[3-(hydroxymethyl)pentan-3-yl]-3-nitrobenzamide
CID 55082199
N-(3-nitrophenyl)-4-phenoxybenzamide
CID 7965638
4-[1,1,1,3,3,3-hexafluoro-2-[4-(3-nitrophenoxy)phenyl]propan-2-yl]benzoic acid
CID 14832329
N-[4-(3-nitro-5-phenoxyphenoxy)phenyl]acetamide
CID 101025595

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-chlorophenoxy)-5-nitrophenoxy]-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]benzamide?
The IUPAC name of 4-[3-(3-chlorophenoxy)-5-nitrophenoxy]-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]benzamide (CID 30449264) is 4-[3-(3-chlorophenoxy)-5-nitrophenoxy]-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]benzamide.
What is the SMILES notation for 4-[3-(3-chlorophenoxy)-5-nitrophenoxy]-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]benzamide?
The canonical SMILES for 4-[3-(3-chlorophenoxy)-5-nitrophenoxy]-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]benzamide is O=C(NC(CO)(CO)CO)c1ccc(Oc2cc(Oc3cccc(Cl)c3)cc([N+](=O)[O-])c2)cc1.
What is the InChIKey of 4-[3-(3-chlorophenoxy)-5-nitrophenoxy]-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]benzamide?
The InChIKey is YNHFYWKYPRLEQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN2O8/c24-16-2-1-3-19(8-16)34-21-10-17(26(31)32)9-20(11-21)33-18-6-4-15(5-7-18)22(30)25-23(12-27,13-28)14-29/h1-11,27-29H,12-14H2,(H,25,30).
What are the key properties of 4-[3-(3-chlorophenoxy)-5-nitrophenoxy]-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]benzamide?
4-[3-(3-chlorophenoxy)-5-nitrophenoxy]-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]benzamide has a molecular weight of 488.88 g/mol, XLogP of 3.28, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-chlorophenoxy)-5-nitrophenoxy]-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]benzamide is sourced from PubChem (CID 30449264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).