ethane;methyl 4-(benzo[b][1]benzazepin-11-ylmethyl)benzoate;2-methyl-1,2-dihydroquinoline;propane

C38H44N2O2 — CID 143666516

IUPACethane;methyl 4-(benzo[b][1]benzazepin-11-ylmethyl)benzoate;2-methyl-1,2-dihydroquinoline;propane
SMILESCC.CC1C=Cc2ccccc2N1.CCC.COC(=O)c1ccc(CN2c3ccccc3C=Cc3ccccc32)cc1
InChIInChI=1S/C23H19NO2.C10H11N.C3H8.C2H6/c1-26-23(25)20-12-10-17(11-13-20)16-24-21-8-4-2-6-18(21)14-15-19-7-3-5-9-22(19)24;1-8-6-7-9-4-2-3-5-10(9)11-8;1-3-2;1-2/h2-15H,16H2,1H3;2-8,11H,1H3;3H2,1-2H3;1-2H3
InChIKeyRXIRBCRNQBEOGE-UHFFFAOYSA-N
MW560.78 g/mol
LogP10.25
Rot. Bonds3

About ethane;methyl 4-(benzo[b][1]benzazepin-11-ylmethyl)benzoate;2-methyl-1,2-dihydroquinoline;propane

ethane;methyl 4-(benzo[b][1]benzazepin-11-ylmethyl)benzoate;2-methyl-1,2-dihydroquinoline;propane (PubChem CID 143666516) has the molecular formula C38H44N2O2 and a molecular weight of 560.78 g/mol. Its IUPAC name is ethane;methyl 4-(benzo[b][1]benzazepin-11-ylmethyl)benzoate;2-methyl-1,2-dihydroquinoline;propane.

Molecular Properties

Compound Nameethane;methyl 4-(benzo[b][1]benzazepin-11-ylmethyl)benzoate;2-methyl-1,2-dihydroquinoline;propane
PubChem CID143666516
Molecular FormulaC38H44N2O2
Molecular Weight560.78 g/mol
Exact Mass560.34
IUPAC Nameethane;methyl 4-(benzo[b][1]benzazepin-11-ylmethyl)benzoate;2-methyl-1,2-dihydroquinoline;propane
SMILESCC.CC1C=Cc2ccccc2N1.CCC.COC(=O)c1ccc(CN2c3ccccc3C=Cc3ccccc32)cc1
InChIInChI=1S/C23H19NO2.C10H11N.C3H8.C2H6/c1-26-23(25)20-12-10-17(11-13-20)16-24-21-8-4-2-6-18(21)14-15-19-7-3-5-9-22(19)24;1-8-6-7-9-4-2-3-5-10(9)11-8;1-3-2;1-2/h2-15H,16H2,1H3;2-8,11H,1H3;3H2,1-2H3;1-2H3
InChIKeyRXIRBCRNQBEOGE-UHFFFAOYSA-N
XLogP10.25
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.78
LogP ≤ 510.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethane;methyl 4-(benzo[b][1]benzazepin-11-ylmethyl)benzoate;2-methyl-1,2-dihydroquinoline;propane with MolForge

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Related Compounds

methyl 4-[4-[(1,3-dioxoisoindol-2-yl)methyl]benzoyl]benzoate
CID 102121064
methyl 4-[(4-benzyl-2,5-dioxoimidazolidin-1-yl)methyl]benzoate
CID 4601141
methyl 4-[[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]methyl]benzoate
CID 124570084
methyl 4-[(2-methylpyrrolidin-1-yl)methyl]benzoate
CID 54882617
methyl 4-[(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]benzoate
CID 114512769
methyl 4-[(3-oxo-1,4-benzoxazin-4-yl)methyl]benzoate
CID 17047028
methyl 4-[(2-oxo-1-pyridinyl)methyl]benzoate
CID 28833817
methyl 1,2-dihydroquinoline-2-carboxylate;hydrochloride
CID 141352867
methyl 4-[(3,4-dimethylpyrrolidin-1-yl)methyl]benzoate
CID 79038440
methyl 4-[[(3R)-3-methylpiperidin-1-yl]methyl]benzoate
CID 782095
methyl 4-(2,3-dihydroindol-1-ylmethyl)benzoate
CID 6473082
methyl 4-[[(4S)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]methyl]benzoate
CID 7242335

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 4-(benzo[b][1]benzazepin-11-ylmethyl)benzoate;2-methyl-1,2-dihydroquinoline;propane?
The IUPAC name of ethane;methyl 4-(benzo[b][1]benzazepin-11-ylmethyl)benzoate;2-methyl-1,2-dihydroquinoline;propane (CID 143666516) is ethane;methyl 4-(benzo[b][1]benzazepin-11-ylmethyl)benzoate;2-methyl-1,2-dihydroquinoline;propane.
What is the SMILES notation for ethane;methyl 4-(benzo[b][1]benzazepin-11-ylmethyl)benzoate;2-methyl-1,2-dihydroquinoline;propane?
The canonical SMILES for ethane;methyl 4-(benzo[b][1]benzazepin-11-ylmethyl)benzoate;2-methyl-1,2-dihydroquinoline;propane is CC.CC1C=Cc2ccccc2N1.CCC.COC(=O)c1ccc(CN2c3ccccc3C=Cc3ccccc32)cc1.
What is the InChIKey of ethane;methyl 4-(benzo[b][1]benzazepin-11-ylmethyl)benzoate;2-methyl-1,2-dihydroquinoline;propane?
The InChIKey is RXIRBCRNQBEOGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19NO2.C10H11N.C3H8.C2H6/c1-26-23(25)20-12-10-17(11-13-20)16-24-21-8-4-2-6-18(21)14-15-19-7-3-5-9-22(19)24;1-8-6-7-9-4-2-3-5-10(9)11-8;1-3-2;1-2/h2-15H,16H2,1H3;2-8,11H,1H3;3H2,1-2H3;1-2H3.
What are the key properties of ethane;methyl 4-(benzo[b][1]benzazepin-11-ylmethyl)benzoate;2-methyl-1,2-dihydroquinoline;propane?
ethane;methyl 4-(benzo[b][1]benzazepin-11-ylmethyl)benzoate;2-methyl-1,2-dihydroquinoline;propane has a molecular weight of 560.78 g/mol, XLogP of 10.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 4-(benzo[b][1]benzazepin-11-ylmethyl)benzoate;2-methyl-1,2-dihydroquinoline;propane is sourced from PubChem (CID 143666516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).