ethyl 4-[4,4-dimethyl-1-(6-methyl-3-pyridinyl)-3H-anthracen-2-yl]benzoate

C31H29NO2 — CID 90899573

IUPACethyl 4-[4,4-dimethyl-1-(6-methyl-3-pyridinyl)-3H-anthracen-2-yl]benzoate
SMILESCCOC(=O)c1ccc(C2=C(c3ccc(C)nc3)c3cc4ccccc4cc3C(C)(C)C2)cc1
InChIInChI=1S/C31H29NO2/c1-5-34-30(33)22-14-12-21(13-15-22)27-18-31(3,4)28-17-24-9-7-6-8-23(24)16-26(28)29(27)25-11-10-20(2)32-19-25/h6-17,19H,5,18H2,1-4H3
InChIKeyXTOSGCPUXKXEFD-UHFFFAOYSA-N
MW447.58 g/mol
LogP7.36
Rot. Bonds4

About ethyl 4-[4,4-dimethyl-1-(6-methyl-3-pyridinyl)-3H-anthracen-2-yl]benzoate

ethyl 4-[4,4-dimethyl-1-(6-methyl-3-pyridinyl)-3H-anthracen-2-yl]benzoate (PubChem CID 90899573) has the molecular formula C31H29NO2 and a molecular weight of 447.58 g/mol. Its IUPAC name is ethyl 4-[4,4-dimethyl-1-(6-methyl-3-pyridinyl)-3H-anthracen-2-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[4,4-dimethyl-1-(6-methyl-3-pyridinyl)-3H-anthracen-2-yl]benzoate
PubChem CID90899573
Molecular FormulaC31H29NO2
Molecular Weight447.58 g/mol
Exact Mass447.22
IUPAC Nameethyl 4-[4,4-dimethyl-1-(6-methyl-3-pyridinyl)-3H-anthracen-2-yl]benzoate
SMILESCCOC(=O)c1ccc(C2=C(c3ccc(C)nc3)c3cc4ccccc4cc3C(C)(C)C2)cc1
InChIInChI=1S/C31H29NO2/c1-5-34-30(33)22-14-12-21(13-15-22)27-18-31(3,4)28-17-24-9-7-6-8-23(24)16-26(28)29(27)25-11-10-20(2)32-19-25/h6-17,19H,5,18H2,1-4H3
InChIKeyXTOSGCPUXKXEFD-UHFFFAOYSA-N
XLogP7.36
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.58
LogP ≤ 57.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 4-[4,4-dimethyl-1-(6-methyl-3-pyridinyl)-3H-anthracen-2-yl]benzoate with MolForge

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Related Compounds

ethyl 4-(2,6-dipyridin-2-yl-4-pyridinyl)benzoate
CID 102197724
ethyl 4-[2-[5,5-dimethyl-8-(6-methyl-3-pyridinyl)-6H-naphthalen-2-yl]ethynyl]benzoate
CID 22323753
ethyl 4-(3-benzyl-5,5,8,8-tetramethyl-6,7-dihydroanthracen-2-yl)benzoate
CID 54174114
1,1'-biphenyl;diethyl benzene-1,4-dicarboxylate
CID 174703430
ethyl 4-azulen-2-ylbenzoate
CID 122206706
ethyl 4-(2-oxidoisoquinolin-2-ium-3-yl)benzoate
CID 138973362
ethyl 4-(N-[4-[4-(N-(4-ethoxycarbonylphenyl)anilino)phenyl]phenyl]anilino)benzoate
CID 69243202
ethyl 4-[4-(N-[4-(4-ethoxycarbonylphenyl)phenyl]-4-phenylanilino)phenyl]benzoate
CID 14669998
ethyl 4-[5-(2-acetyloxyphenyl)pyrimidin-2-yl]benzoate
CID 139878694
ethyl 4-[4-(4-benzoylphenyl)phenyl]benzoate
CID 59266192
ethyl 4-amino-3-(6-methoxy-3-pyridinyl)benzoate
CID 121271500
ethyl 4-(4-sulfanylphenyl)benzoate
CID 70674807

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4,4-dimethyl-1-(6-methyl-3-pyridinyl)-3H-anthracen-2-yl]benzoate?
The IUPAC name of ethyl 4-[4,4-dimethyl-1-(6-methyl-3-pyridinyl)-3H-anthracen-2-yl]benzoate (CID 90899573) is ethyl 4-[4,4-dimethyl-1-(6-methyl-3-pyridinyl)-3H-anthracen-2-yl]benzoate.
What is the SMILES notation for ethyl 4-[4,4-dimethyl-1-(6-methyl-3-pyridinyl)-3H-anthracen-2-yl]benzoate?
The canonical SMILES for ethyl 4-[4,4-dimethyl-1-(6-methyl-3-pyridinyl)-3H-anthracen-2-yl]benzoate is CCOC(=O)c1ccc(C2=C(c3ccc(C)nc3)c3cc4ccccc4cc3C(C)(C)C2)cc1.
What is the InChIKey of ethyl 4-[4,4-dimethyl-1-(6-methyl-3-pyridinyl)-3H-anthracen-2-yl]benzoate?
The InChIKey is XTOSGCPUXKXEFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29NO2/c1-5-34-30(33)22-14-12-21(13-15-22)27-18-31(3,4)28-17-24-9-7-6-8-23(24)16-26(28)29(27)25-11-10-20(2)32-19-25/h6-17,19H,5,18H2,1-4H3.
What are the key properties of ethyl 4-[4,4-dimethyl-1-(6-methyl-3-pyridinyl)-3H-anthracen-2-yl]benzoate?
ethyl 4-[4,4-dimethyl-1-(6-methyl-3-pyridinyl)-3H-anthracen-2-yl]benzoate has a molecular weight of 447.58 g/mol, XLogP of 7.36, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4,4-dimethyl-1-(6-methyl-3-pyridinyl)-3H-anthracen-2-yl]benzoate is sourced from PubChem (CID 90899573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).