tert-butyl 2-[4-[(6E,9E)-6-anilino-3-oxo-5,8-dihydro-1H-cycloocta[c]pyrrol-2-yl]phenyl]propanoate;ethane;methanol;methoxymethane

C34H48N2O5 — CID 143544659

IUPACtert-butyl 2-[4-[(6E,9E)-6-anilino-3-oxo-5,8-dihydro-1H-cycloocta[c]pyrrol-2-yl]phenyl]propanoate;ethane;methanol;methoxymethane
SMILESCC.CC(C(=O)OC(C)(C)C)c1ccc(N2C/C3=C/C/C=C(/Nc4ccccc4)CC=C3C2=O)cc1.CO.COC
InChIInChI=1S/C29H32N2O3.C2H6O.C2H6.CH4O/c1-20(28(33)34-29(2,3)4)21-13-16-25(17-14-21)31-19-22-9-8-12-24(15-18-26(22)27(31)32)30-23-10-6-5-7-11-23;1-3-2;2*1-2/h5-7,9-14,16-18,20,30H,8,15,19H2,1-4H3;1-2H3;1-2H3;2H,1H3/b22-9-,24-12+,26-18?;;;
InChIKeyBETASCMFRAYAKM-RUHWXDRDSA-N
MW564.77 g/mol
LogP7.02
Rot. Bonds5

About tert-butyl 2-[4-[(6E,9E)-6-anilino-3-oxo-5,8-dihydro-1H-cycloocta[c]pyrrol-2-yl]phenyl]propanoate;ethane;methanol;methoxymethane

tert-butyl 2-[4-[(6E,9E)-6-anilino-3-oxo-5,8-dihydro-1H-cycloocta[c]pyrrol-2-yl]phenyl]propanoate;ethane;methanol;methoxymethane (PubChem CID 143544659) has the molecular formula C34H48N2O5 and a molecular weight of 564.77 g/mol. Its IUPAC name is tert-butyl 2-[4-[(6E,9E)-6-anilino-3-oxo-5,8-dihydro-1H-cycloocta[c]pyrrol-2-yl]phenyl]propanoate;ethane;methanol;methoxymethane.

Molecular Properties

Compound Nametert-butyl 2-[4-[(6E,9E)-6-anilino-3-oxo-5,8-dihydro-1H-cycloocta[c]pyrrol-2-yl]phenyl]propanoate;ethane;methanol;methoxymethane
PubChem CID143544659
Molecular FormulaC34H48N2O5
Molecular Weight564.77 g/mol
Exact Mass564.36
IUPAC Nametert-butyl 2-[4-[(6E,9E)-6-anilino-3-oxo-5,8-dihydro-1H-cycloocta[c]pyrrol-2-yl]phenyl]propanoate;ethane;methanol;methoxymethane
SMILESCC.CC(C(=O)OC(C)(C)C)c1ccc(N2C/C3=C/C/C=C(/Nc4ccccc4)CC=C3C2=O)cc1.CO.COC
InChIInChI=1S/C29H32N2O3.C2H6O.C2H6.CH4O/c1-20(28(33)34-29(2,3)4)21-13-16-25(17-14-21)31-19-22-9-8-12-24(15-18-26(22)27(31)32)30-23-10-6-5-7-11-23;1-3-2;2*1-2/h5-7,9-14,16-18,20,30H,8,15,19H2,1-4H3;1-2H3;1-2H3;2H,1H3/b22-9-,24-12+,26-18?;;;
InChIKeyBETASCMFRAYAKM-RUHWXDRDSA-N
XLogP7.02
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.77
LogP ≤ 57.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Analyze tert-butyl 2-[4-[(6E,9E)-6-anilino-3-oxo-5,8-dihydro-1H-cycloocta[c]pyrrol-2-yl]phenyl]propanoate;ethane;methanol;methoxymethane with MolForge

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Related Compounds

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CID 78069765
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tert-butyl (2R,3S)-3-anilino-3-(4-chlorophenyl)-2-methylpropanoate
CID 101435643
tert-butyl 2-[4-(5-bromo-3-oxo-1H-isoindol-2-yl)phenyl]propanoate;tert-butyl 2-[4-(3-oxo-5-prop-1-enyl-1H-isoindol-2-yl)phenyl]propanoate;[(Z)-prop-1-enyl]boronic acid
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tert-butyl 2-(3-phenyltriazol-4-yl)propanoate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[(6E,9E)-6-anilino-3-oxo-5,8-dihydro-1H-cycloocta[c]pyrrol-2-yl]phenyl]propanoate;ethane;methanol;methoxymethane?
The IUPAC name of tert-butyl 2-[4-[(6E,9E)-6-anilino-3-oxo-5,8-dihydro-1H-cycloocta[c]pyrrol-2-yl]phenyl]propanoate;ethane;methanol;methoxymethane (CID 143544659) is tert-butyl 2-[4-[(6E,9E)-6-anilino-3-oxo-5,8-dihydro-1H-cycloocta[c]pyrrol-2-yl]phenyl]propanoate;ethane;methanol;methoxymethane.
What is the SMILES notation for tert-butyl 2-[4-[(6E,9E)-6-anilino-3-oxo-5,8-dihydro-1H-cycloocta[c]pyrrol-2-yl]phenyl]propanoate;ethane;methanol;methoxymethane?
The canonical SMILES for tert-butyl 2-[4-[(6E,9E)-6-anilino-3-oxo-5,8-dihydro-1H-cycloocta[c]pyrrol-2-yl]phenyl]propanoate;ethane;methanol;methoxymethane is CC.CC(C(=O)OC(C)(C)C)c1ccc(N2C/C3=C/C/C=C(/Nc4ccccc4)CC=C3C2=O)cc1.CO.COC.
What is the InChIKey of tert-butyl 2-[4-[(6E,9E)-6-anilino-3-oxo-5,8-dihydro-1H-cycloocta[c]pyrrol-2-yl]phenyl]propanoate;ethane;methanol;methoxymethane?
The InChIKey is BETASCMFRAYAKM-RUHWXDRDSA-N. The full InChI is InChI=1S/C29H32N2O3.C2H6O.C2H6.CH4O/c1-20(28(33)34-29(2,3)4)21-13-16-25(17-14-21)31-19-22-9-8-12-24(15-18-26(22)27(31)32)30-23-10-6-5-7-11-23;1-3-2;2*1-2/h5-7,9-14,16-18,20,30H,8,15,19H2,1-4H3;1-2H3;1-2H3;2H,1H3/b22-9-,24-12+,26-18?;;;.
What are the key properties of tert-butyl 2-[4-[(6E,9E)-6-anilino-3-oxo-5,8-dihydro-1H-cycloocta[c]pyrrol-2-yl]phenyl]propanoate;ethane;methanol;methoxymethane?
tert-butyl 2-[4-[(6E,9E)-6-anilino-3-oxo-5,8-dihydro-1H-cycloocta[c]pyrrol-2-yl]phenyl]propanoate;ethane;methanol;methoxymethane has a molecular weight of 564.77 g/mol, XLogP of 7.02, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[(6E,9E)-6-anilino-3-oxo-5,8-dihydro-1H-cycloocta[c]pyrrol-2-yl]phenyl]propanoate;ethane;methanol;methoxymethane is sourced from PubChem (CID 143544659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).