2-anthracen-9-yloxyethyl 2-[3-(2-anthracen-9-yloxyethoxycarbonyl)-2-pyridinyl]pyridine-3-carboxylate

C44H32N2O6 — CID 5250751

IUPAC2-anthracen-9-yloxyethyl 2-[3-(2-anthracen-9-yloxyethoxycarbonyl)-2-pyridinyl]pyridine-3-carboxylate
SMILESO=C(OCCOc1c2ccccc2cc2ccccc12)c1cccnc1-c1ncccc1C(=O)OCCOc1c2ccccc2cc2ccccc12
InChIInChI=1S/C44H32N2O6/c47-43(51-25-23-49-41-33-15-5-1-11-29(33)27-30-12-2-6-16-34(30)41)37-19-9-21-45-39(37)40-38(20-10-22-46-40)44(48)52-26-24-50-42-35-17-7-3-13-31(35)28-32-14-4-8-18-36(32)42/h1-22,27-28H,23-26H2
InChIKeyJVVXVGWMONLGQI-UHFFFAOYSA-N
MW684.75 g/mol
LogP9.23
Rot. Bonds11

About 2-anthracen-9-yloxyethyl 2-[3-(2-anthracen-9-yloxyethoxycarbonyl)-2-pyridinyl]pyridine-3-carboxylate

2-anthracen-9-yloxyethyl 2-[3-(2-anthracen-9-yloxyethoxycarbonyl)-2-pyridinyl]pyridine-3-carboxylate (PubChem CID 5250751) has the molecular formula C44H32N2O6 and a molecular weight of 684.75 g/mol. Its IUPAC name is 2-anthracen-9-yloxyethyl 2-[3-(2-anthracen-9-yloxyethoxycarbonyl)-2-pyridinyl]pyridine-3-carboxylate.

Molecular Properties

Compound Name2-anthracen-9-yloxyethyl 2-[3-(2-anthracen-9-yloxyethoxycarbonyl)-2-pyridinyl]pyridine-3-carboxylate
PubChem CID5250751
Molecular FormulaC44H32N2O6
Molecular Weight684.75 g/mol
Exact Mass684.23
IUPAC Name2-anthracen-9-yloxyethyl 2-[3-(2-anthracen-9-yloxyethoxycarbonyl)-2-pyridinyl]pyridine-3-carboxylate
SMILESO=C(OCCOc1c2ccccc2cc2ccccc12)c1cccnc1-c1ncccc1C(=O)OCCOc1c2ccccc2cc2ccccc12
InChIInChI=1S/C44H32N2O6/c47-43(51-25-23-49-41-33-15-5-1-11-29(33)27-30-12-2-6-16-34(30)41)37-19-9-21-45-39(37)40-38(20-10-22-46-40)44(48)52-26-24-50-42-35-17-7-3-13-31(35)28-32-14-4-8-18-36(32)42/h1-22,27-28H,23-26H2
InChIKeyJVVXVGWMONLGQI-UHFFFAOYSA-N
XLogP9.23
TPSA96.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.75
LogP ≤ 59.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-anthracen-9-yloxyethyl 2-[3-(2-anthracen-9-yloxyethoxycarbonyl)-2-pyridinyl]pyridine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Mao-A/5-HT2AR-IN-1
CID 165413027
11-[4-(4-Phenylpiperazin-1-yl)butoxy]-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one
CID 168272967
11-[3-[4-(2-Fluorophenyl)piperazin-1-yl]propoxy]-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one
CID 168283865
11-[3-(4-Phenylpiperazin-1-yl)propoxy]-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one
CID 168286733
6-[(3-Butoxy-5,5,8,8-tetramethyl-5,6,7,8-tetrahydro-naphthalen-2-yl)-cyclopropylidene-methyl]-nicotinic acid
CID 11178007
6-[Cyclopropylidene-(5,5,8,8-tetramethyl-3-propoxy-5,6,7,8-tetrahydro-naphthalen-2-yl)-methyl]-nicotinic acid
CID 11327597
Nicotinic acid 2-{4-[(3R,4R)-3-(naphthalen-2-ylmethoxy)-piperidin-4-yl]-phenoxy}-ethyl ester
CID 44279543
4-(3-(Piperidin-1-yl)propoxy)-7H-dibenzo[de,h]quinolin-7-one
CID 52953209
4-(2-(4-Methylpiperazin-1-yl)ethoxy)-7H-dibenzo[de,h]quinolin-7-one
CID 53231656
4-(3-(4-Methylpiperazin-1-yl)propoxy)-7H-dibenzo[de,h]quinolin-7-one
CID 53231657
methyl 4-(4-(2-(6-methoxy-7-(2-(2-(2-methoxyethoxy)ethoxy)ethoxy)-3,4-dihydroisoquinolin-2(1H)-yl)ethyl)phenylcarbamoyl)-2-(quinoline-6-carboxamido)benzoate
CID 54582627
methyl 4-[[4-[2-[7-methoxy-6-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]phenyl]carbamoyl]-2-(quinoline-6-carbonylamino)benzoate
CID 54587433

Frequently Asked Questions

What is the IUPAC name of 2-anthracen-9-yloxyethyl 2-[3-(2-anthracen-9-yloxyethoxycarbonyl)-2-pyridinyl]pyridine-3-carboxylate?
The IUPAC name of 2-anthracen-9-yloxyethyl 2-[3-(2-anthracen-9-yloxyethoxycarbonyl)-2-pyridinyl]pyridine-3-carboxylate (CID 5250751) is 2-anthracen-9-yloxyethyl 2-[3-(2-anthracen-9-yloxyethoxycarbonyl)-2-pyridinyl]pyridine-3-carboxylate.
What is the SMILES notation for 2-anthracen-9-yloxyethyl 2-[3-(2-anthracen-9-yloxyethoxycarbonyl)-2-pyridinyl]pyridine-3-carboxylate?
The canonical SMILES for 2-anthracen-9-yloxyethyl 2-[3-(2-anthracen-9-yloxyethoxycarbonyl)-2-pyridinyl]pyridine-3-carboxylate is O=C(OCCOc1c2ccccc2cc2ccccc12)c1cccnc1-c1ncccc1C(=O)OCCOc1c2ccccc2cc2ccccc12.
What is the InChIKey of 2-anthracen-9-yloxyethyl 2-[3-(2-anthracen-9-yloxyethoxycarbonyl)-2-pyridinyl]pyridine-3-carboxylate?
The InChIKey is JVVXVGWMONLGQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H32N2O6/c47-43(51-25-23-49-41-33-15-5-1-11-29(33)27-30-12-2-6-16-34(30)41)37-19-9-21-45-39(37)40-38(20-10-22-46-40)44(48)52-26-24-50-42-35-17-7-3-13-31(35)28-32-14-4-8-18-36(32)42/h1-22,27-28H,23-26H2.
What are the key properties of 2-anthracen-9-yloxyethyl 2-[3-(2-anthracen-9-yloxyethoxycarbonyl)-2-pyridinyl]pyridine-3-carboxylate?
2-anthracen-9-yloxyethyl 2-[3-(2-anthracen-9-yloxyethoxycarbonyl)-2-pyridinyl]pyridine-3-carboxylate has a molecular weight of 684.75 g/mol, XLogP of 9.23, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-anthracen-9-yloxyethyl 2-[3-(2-anthracen-9-yloxyethoxycarbonyl)-2-pyridinyl]pyridine-3-carboxylate is sourced from PubChem (CID 5250751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).