N-[[1-[2-[4-(3-hydroxy-6-oxoxanthen-9-yl)-3-methylphenoxy]ethyl]triazol-4-yl]methyl]-3,5-dinitrobenzamide

C32H24N6O9 — CID 126579739

IUPACN-[[1-[2-[4-(3-hydroxy-6-oxoxanthen-9-yl)-3-methylphenoxy]ethyl]triazol-4-yl]methyl]-3,5-dinitrobenzamide
SMILESCc1cc(OCCn2cc(CNC(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)nn2)ccc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12
InChIInChI=1S/C32H24N6O9/c1-18-10-25(4-7-26(18)31-27-5-2-23(39)14-29(27)47-30-15-24(40)3-6-28(30)31)46-9-8-36-17-20(34-35-36)16-33-32(41)19-11-21(37(42)43)13-22(12-19)38(44)45/h2-7,10-15,17,39H,8-9,16H2,1H3,(H,33,41)
InChIKeyYPIKQDLRFOFLBV-UHFFFAOYSA-N
MW636.58 g/mol
LogP5.00
Rot. Bonds10

About N-[[1-[2-[4-(3-hydroxy-6-oxoxanthen-9-yl)-3-methylphenoxy]ethyl]triazol-4-yl]methyl]-3,5-dinitrobenzamide

N-[[1-[2-[4-(3-hydroxy-6-oxoxanthen-9-yl)-3-methylphenoxy]ethyl]triazol-4-yl]methyl]-3,5-dinitrobenzamide (PubChem CID 126579739) has the molecular formula C32H24N6O9 and a molecular weight of 636.58 g/mol. Its IUPAC name is N-[[1-[2-[4-(3-hydroxy-6-oxoxanthen-9-yl)-3-methylphenoxy]ethyl]triazol-4-yl]methyl]-3,5-dinitrobenzamide.

Molecular Properties

Compound NameN-[[1-[2-[4-(3-hydroxy-6-oxoxanthen-9-yl)-3-methylphenoxy]ethyl]triazol-4-yl]methyl]-3,5-dinitrobenzamide
PubChem CID126579739
Molecular FormulaC32H24N6O9
Molecular Weight636.58 g/mol
Exact Mass636.16
IUPAC NameN-[[1-[2-[4-(3-hydroxy-6-oxoxanthen-9-yl)-3-methylphenoxy]ethyl]triazol-4-yl]methyl]-3,5-dinitrobenzamide
SMILESCc1cc(OCCn2cc(CNC(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)nn2)ccc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12
InChIInChI=1S/C32H24N6O9/c1-18-10-25(4-7-26(18)31-27-5-2-23(39)14-29(27)47-30-15-24(40)3-6-28(30)31)46-9-8-36-17-20(34-35-36)16-33-32(41)19-11-21(37(42)43)13-22(12-19)38(44)45/h2-7,10-15,17,39H,8-9,16H2,1H3,(H,33,41)
InChIKeyYPIKQDLRFOFLBV-UHFFFAOYSA-N
XLogP5.00
TPSA205.76 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.58
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

5-[(1-ethyltriazol-4-yl)methylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 88571757
[amino-[4-[10-[4-[2-[2-[2-[4-[[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethyl]phenoxy]decoxy]phenyl]methylidene]azanium
CID 155636496
[9-[2-methyl-4-[2-[(3-nitro-5-nitrosobenzoyl)amino]ethoxy]phenyl]-6-oxoxanthen-3-yl] 2-(4-methylphenyl)acetate
CID 145258842
ethane;6-hydroxy-9-(4-methoxy-2-methylphenyl)xanthen-3-one
CID 145310419
5-[2-(4-ethyltriazol-1-yl)ethylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 88589301
4-[[1-[2-[2-[2-[(7-hydroxy-2-oxo-3-phenylsulfanylcarbonylchromen-5-yl)methoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 46913791
9-(2,4-dimethylphenyl)-6-hydroxyxanthen-3-one;ethane
CID 144831515
diethyl [9-(4-methoxy-2-methylphenyl)-6-oxoxanthen-3-yl] phosphate;6-hydroxy-9-(4-methoxy-2-methylphenyl)xanthen-3-one;iodo(trimethyl)silane;[9-(4-methoxy-2-methylphenyl)-6-oxoxanthen-3-yl] dihydrogen phosphate
CID 161214543
6-hydroxy-9-(3-nitrophenyl)xanthen-3-one
CID 11313593
4-[3-(methoxymethoxy)-6-oxoxanthen-9-yl]-3-methylbenzoic acid
CID 102222982
9-(4-methoxy-2-methylphenyl)-6-methylxanthen-3-one
CID 126579741
6-[(3,5-dinitrophenyl)methoxy]-9-(2-methylbenzoyl)xanthen-3-one
CID 87840853

Frequently Asked Questions

What is the IUPAC name of N-[[1-[2-[4-(3-hydroxy-6-oxoxanthen-9-yl)-3-methylphenoxy]ethyl]triazol-4-yl]methyl]-3,5-dinitrobenzamide?
The IUPAC name of N-[[1-[2-[4-(3-hydroxy-6-oxoxanthen-9-yl)-3-methylphenoxy]ethyl]triazol-4-yl]methyl]-3,5-dinitrobenzamide (CID 126579739) is N-[[1-[2-[4-(3-hydroxy-6-oxoxanthen-9-yl)-3-methylphenoxy]ethyl]triazol-4-yl]methyl]-3,5-dinitrobenzamide.
What is the SMILES notation for N-[[1-[2-[4-(3-hydroxy-6-oxoxanthen-9-yl)-3-methylphenoxy]ethyl]triazol-4-yl]methyl]-3,5-dinitrobenzamide?
The canonical SMILES for N-[[1-[2-[4-(3-hydroxy-6-oxoxanthen-9-yl)-3-methylphenoxy]ethyl]triazol-4-yl]methyl]-3,5-dinitrobenzamide is Cc1cc(OCCn2cc(CNC(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)nn2)ccc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12.
What is the InChIKey of N-[[1-[2-[4-(3-hydroxy-6-oxoxanthen-9-yl)-3-methylphenoxy]ethyl]triazol-4-yl]methyl]-3,5-dinitrobenzamide?
The InChIKey is YPIKQDLRFOFLBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24N6O9/c1-18-10-25(4-7-26(18)31-27-5-2-23(39)14-29(27)47-30-15-24(40)3-6-28(30)31)46-9-8-36-17-20(34-35-36)16-33-32(41)19-11-21(37(42)43)13-22(12-19)38(44)45/h2-7,10-15,17,39H,8-9,16H2,1H3,(H,33,41).
What are the key properties of N-[[1-[2-[4-(3-hydroxy-6-oxoxanthen-9-yl)-3-methylphenoxy]ethyl]triazol-4-yl]methyl]-3,5-dinitrobenzamide?
N-[[1-[2-[4-(3-hydroxy-6-oxoxanthen-9-yl)-3-methylphenoxy]ethyl]triazol-4-yl]methyl]-3,5-dinitrobenzamide has a molecular weight of 636.58 g/mol, XLogP of 5.00, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[2-[4-(3-hydroxy-6-oxoxanthen-9-yl)-3-methylphenoxy]ethyl]triazol-4-yl]methyl]-3,5-dinitrobenzamide is sourced from PubChem (CID 126579739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).