N-(12-dodecacyclo[24.24.0.02,23.04,21.06,19.08,17.010,15.028,49.030,47.032,45.034,43.036,41]pentaconta-1(50),2,4,6(19),7,9,11,13,15,17,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48-pentacosaenyl)-N'-(2-ethoxyphenyl)oxamide

C60H38N2O3 — CID 139970079

IUPACN-(12-dodecacyclo[24.24.0.02,23.04,21.06,19.08,17.010,15.028,49.030,47.032,45.034,43.036,41]pentaconta-1(50),2,4,6(19),7,9,11,13,15,17,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48-pentacosaenyl)-N'-(2-ethoxyphenyl)oxamide
SMILESCCOc1ccccc1NC(=O)C(=O)Nc1ccc2cc3cc4cc5cc6ccc7cc8cc9cc%10cc%11cc%12ccccc%12cc%11cc%10cc9cc8cc7c6cc5cc4cc3cc2c1
InChIInChI=1S/C60H38N2O3/c1-2-65-58-10-6-5-9-57(58)62-60(64)59(63)61-54-14-13-36-17-41-22-44-23-42-18-37-11-12-38-19-43-24-47-25-45-20-39-15-34-7-3-4-8-35(34)16-40(39)21-46(45)26-49(47)29-52(43)32-55(38)56(37)33-53(42)30-50(44)27-48(41)28-51(36)31-54/h3-33H,2H2,1H3,(H,61,63)(H,62,64)
InChIKeyRKTZHZKQPKSZFU-UHFFFAOYSA-N
MW834.97 g/mol
LogP15.35
Rot. Bonds4

About N-(12-dodecacyclo[24.24.0.02,23.04,21.06,19.08,17.010,15.028,49.030,47.032,45.034,43.036,41]pentaconta-1(50),2,4,6(19),7,9,11,13,15,17,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48-pentacosaenyl)-N'-(2-ethoxyphenyl)oxamide

N-(12-dodecacyclo[24.24.0.02,23.04,21.06,19.08,17.010,15.028,49.030,47.032,45.034,43.036,41]pentaconta-1(50),2,4,6(19),7,9,11,13,15,17,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48-pentacosaenyl)-N'-(2-ethoxyphenyl)oxamide (PubChem CID 139970079) has the molecular formula C60H38N2O3 and a molecular weight of 834.97 g/mol. Its IUPAC name is N-(12-dodecacyclo[24.24.0.02,23.04,21.06,19.08,17.010,15.028,49.030,47.032,45.034,43.036,41]pentaconta-1(50),2,4,6(19),7,9,11,13,15,17,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48-pentacosaenyl)-N'-(2-ethoxyphenyl)oxamide.

Molecular Properties

Compound NameN-(12-dodecacyclo[24.24.0.02,23.04,21.06,19.08,17.010,15.028,49.030,47.032,45.034,43.036,41]pentaconta-1(50),2,4,6(19),7,9,11,13,15,17,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48-pentacosaenyl)-N'-(2-ethoxyphenyl)oxamide
PubChem CID139970079
Molecular FormulaC60H38N2O3
Molecular Weight834.97 g/mol
Exact Mass834.29
IUPAC NameN-(12-dodecacyclo[24.24.0.02,23.04,21.06,19.08,17.010,15.028,49.030,47.032,45.034,43.036,41]pentaconta-1(50),2,4,6(19),7,9,11,13,15,17,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48-pentacosaenyl)-N'-(2-ethoxyphenyl)oxamide
SMILESCCOc1ccccc1NC(=O)C(=O)Nc1ccc2cc3cc4cc5cc6ccc7cc8cc9cc%10cc%11cc%12ccccc%12cc%11cc%10cc9cc8cc7c6cc5cc4cc3cc2c1
InChIInChI=1S/C60H38N2O3/c1-2-65-58-10-6-5-9-57(58)62-60(64)59(63)61-54-14-13-36-17-41-22-44-23-42-18-37-11-12-38-19-43-24-47-25-45-20-39-15-34-7-3-4-8-35(34)16-40(39)21-46(45)26-49(47)29-52(43)32-55(38)56(37)33-53(42)30-50(44)27-48(41)28-51(36)31-54/h3-33H,2H2,1H3,(H,61,63)(H,62,64)
InChIKeyRKTZHZKQPKSZFU-UHFFFAOYSA-N
XLogP15.35
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500834.97
LogP ≤ 515.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze N-(12-dodecacyclo[24.24.0.02,23.04,21.06,19.08,17.010,15.028,49.030,47.032,45.034,43.036,41]pentaconta-1(50),2,4,6(19),7,9,11,13,15,17,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48-pentacosaenyl)-N'-(2-ethoxyphenyl)oxamide with MolForge

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Related Compounds

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CID 108987263
N'-(2-ethylphenyl)-N-naphthalen-2-yloxamide
CID 108528326
N-(4-ethoxyphenyl)-N'-(2-propan-2-yloxyphenyl)oxamide
CID 108987274
N-[2-(3,4-diethoxyphenyl)ethyl]-N'-naphthalen-2-yloxamide
CID 108528317
N-cyclohexyl-N'-(2-ethoxyphenyl)oxamide
CID 7585382
N'-(2-ethoxyphenyl)-N-[(4-methoxyphenyl)methyl]oxamide
CID 2273905
1-(2-ethoxyphenyl)-3-(naphthalene-2-carbonylamino)urea
CID 24818766
N-(2-ethoxyphenyl)-3-[(2-naphthalen-1-yloxyacetyl)amino]benzamide
CID 11841398
1,2-diethoxytetracene
CID 141276964
N-(4-hydroxyphenyl)-N'-(2-propoxyphenyl)oxamide
CID 163646977

Frequently Asked Questions

What is the IUPAC name of N-(12-dodecacyclo[24.24.0.02,23.04,21.06,19.08,17.010,15.028,49.030,47.032,45.034,43.036,41]pentaconta-1(50),2,4,6(19),7,9,11,13,15,17,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48-pentacosaenyl)-N'-(2-ethoxyphenyl)oxamide?
The IUPAC name of N-(12-dodecacyclo[24.24.0.02,23.04,21.06,19.08,17.010,15.028,49.030,47.032,45.034,43.036,41]pentaconta-1(50),2,4,6(19),7,9,11,13,15,17,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48-pentacosaenyl)-N'-(2-ethoxyphenyl)oxamide (CID 139970079) is N-(12-dodecacyclo[24.24.0.02,23.04,21.06,19.08,17.010,15.028,49.030,47.032,45.034,43.036,41]pentaconta-1(50),2,4,6(19),7,9,11,13,15,17,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48-pentacosaenyl)-N'-(2-ethoxyphenyl)oxamide.
What is the SMILES notation for N-(12-dodecacyclo[24.24.0.02,23.04,21.06,19.08,17.010,15.028,49.030,47.032,45.034,43.036,41]pentaconta-1(50),2,4,6(19),7,9,11,13,15,17,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48-pentacosaenyl)-N'-(2-ethoxyphenyl)oxamide?
The canonical SMILES for N-(12-dodecacyclo[24.24.0.02,23.04,21.06,19.08,17.010,15.028,49.030,47.032,45.034,43.036,41]pentaconta-1(50),2,4,6(19),7,9,11,13,15,17,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48-pentacosaenyl)-N'-(2-ethoxyphenyl)oxamide is CCOc1ccccc1NC(=O)C(=O)Nc1ccc2cc3cc4cc5cc6ccc7cc8cc9cc%10cc%11cc%12ccccc%12cc%11cc%10cc9cc8cc7c6cc5cc4cc3cc2c1.
What is the InChIKey of N-(12-dodecacyclo[24.24.0.02,23.04,21.06,19.08,17.010,15.028,49.030,47.032,45.034,43.036,41]pentaconta-1(50),2,4,6(19),7,9,11,13,15,17,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48-pentacosaenyl)-N'-(2-ethoxyphenyl)oxamide?
The InChIKey is RKTZHZKQPKSZFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H38N2O3/c1-2-65-58-10-6-5-9-57(58)62-60(64)59(63)61-54-14-13-36-17-41-22-44-23-42-18-37-11-12-38-19-43-24-47-25-45-20-39-15-34-7-3-4-8-35(34)16-40(39)21-46(45)26-49(47)29-52(43)32-55(38)56(37)33-53(42)30-50(44)27-48(41)28-51(36)31-54/h3-33H,2H2,1H3,(H,61,63)(H,62,64).
What are the key properties of N-(12-dodecacyclo[24.24.0.02,23.04,21.06,19.08,17.010,15.028,49.030,47.032,45.034,43.036,41]pentaconta-1(50),2,4,6(19),7,9,11,13,15,17,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48-pentacosaenyl)-N'-(2-ethoxyphenyl)oxamide?
N-(12-dodecacyclo[24.24.0.02,23.04,21.06,19.08,17.010,15.028,49.030,47.032,45.034,43.036,41]pentaconta-1(50),2,4,6(19),7,9,11,13,15,17,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48-pentacosaenyl)-N'-(2-ethoxyphenyl)oxamide has a molecular weight of 834.97 g/mol, XLogP of 15.35, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(12-dodecacyclo[24.24.0.02,23.04,21.06,19.08,17.010,15.028,49.030,47.032,45.034,43.036,41]pentaconta-1(50),2,4,6(19),7,9,11,13,15,17,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48-pentacosaenyl)-N'-(2-ethoxyphenyl)oxamide is sourced from PubChem (CID 139970079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).