1-O-(1-methoxypropan-2-yl) 6-O-[(E)-[(2E)-2-[6-(1-methoxypropan-2-yloxy)-6-oxohexanoyl]oxyimino-1,2-bis(8-nitrodibenzothiophen-2-yl)ethylidene]amino] hexanedioate

C46H46N4O14S2 — CID 172957898

IUPAC1-O-(1-methoxypropan-2-yl) 6-O-[(E)-[(2E)-2-[6-(1-methoxypropan-2-yloxy)-6-oxohexanoyl]oxyimino-1,2-bis(8-nitrodibenzothiophen-2-yl)ethylidene]amino] hexanedioate
SMILESCOCC(C)OC(=O)CCCCC(=O)O/N=C(C(=N/OC(=O)CCCCC(=O)OC(C)COC)/c1ccc2sc3ccc([N+](=O)[O-])cc3c2c1)\c1ccc2sc3ccc([N+](=O)[O-])cc3c2c1
InChIInChI=1S/C46H46N4O14S2/c1-27(25-59-3)61-41(51)9-5-7-11-43(53)63-47-45(29-13-17-37-33(21-29)35-23-31(49(55)56)15-19-39(35)65-37)46(48-64-44(54)12-8-6-10-42(52)62-28(2)26-60-4)30-14-18-38-34(22-30)36-24-32(50(57)58)16-20-40(36)66-38/h13-24,27-28H,5-12,25-26H2,1-4H3/b47-45+,48-46+
InChIKeyFHYORBPBWHEOQB-MLGMXDONSA-N
MW943.02 g/mol
LogP9.71
Rot. Bonds23

About 1-O-(1-methoxypropan-2-yl) 6-O-[(E)-[(2E)-2-[6-(1-methoxypropan-2-yloxy)-6-oxohexanoyl]oxyimino-1,2-bis(8-nitrodibenzothiophen-2-yl)ethylidene]amino] hexanedioate

1-O-(1-methoxypropan-2-yl) 6-O-[(E)-[(2E)-2-[6-(1-methoxypropan-2-yloxy)-6-oxohexanoyl]oxyimino-1,2-bis(8-nitrodibenzothiophen-2-yl)ethylidene]amino] hexanedioate (PubChem CID 172957898) has the molecular formula C46H46N4O14S2 and a molecular weight of 943.02 g/mol. Its IUPAC name is 1-O-(1-methoxypropan-2-yl) 6-O-[(E)-[(2E)-2-[6-(1-methoxypropan-2-yloxy)-6-oxohexanoyl]oxyimino-1,2-bis(8-nitrodibenzothiophen-2-yl)ethylidene]amino] hexanedioate.

Molecular Properties

Compound Name1-O-(1-methoxypropan-2-yl) 6-O-[(E)-[(2E)-2-[6-(1-methoxypropan-2-yloxy)-6-oxohexanoyl]oxyimino-1,2-bis(8-nitrodibenzothiophen-2-yl)ethylidene]amino] hexanedioate
PubChem CID172957898
Molecular FormulaC46H46N4O14S2
Molecular Weight943.02 g/mol
Exact Mass942.25
IUPAC Name1-O-(1-methoxypropan-2-yl) 6-O-[(E)-[(2E)-2-[6-(1-methoxypropan-2-yloxy)-6-oxohexanoyl]oxyimino-1,2-bis(8-nitrodibenzothiophen-2-yl)ethylidene]amino] hexanedioate
SMILESCOCC(C)OC(=O)CCCCC(=O)O/N=C(C(=N/OC(=O)CCCCC(=O)OC(C)COC)/c1ccc2sc3ccc([N+](=O)[O-])cc3c2c1)\c1ccc2sc3ccc([N+](=O)[O-])cc3c2c1
InChIInChI=1S/C46H46N4O14S2/c1-27(25-59-3)61-41(51)9-5-7-11-43(53)63-47-45(29-13-17-37-33(21-29)35-23-31(49(55)56)15-19-39(35)65-37)46(48-64-44(54)12-8-6-10-42(52)62-28(2)26-60-4)30-14-18-38-34(22-30)36-24-32(50(57)58)16-20-40(36)66-38/h13-24,27-28H,5-12,25-26H2,1-4H3/b47-45+,48-46+
InChIKeyFHYORBPBWHEOQB-MLGMXDONSA-N
XLogP9.71
TPSA234.66 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds23
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500943.02
LogP ≤ 59.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}

Analyze 1-O-(1-methoxypropan-2-yl) 6-O-[(E)-[(2E)-2-[6-(1-methoxypropan-2-yloxy)-6-oxohexanoyl]oxyimino-1,2-bis(8-nitrodibenzothiophen-2-yl)ethylidene]amino] hexanedioate with MolForge

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Related Compounds

1-methoxypropan-2-yl 2-[3-(N-acetyloxy-C-methylcarbonimidoyl)-6-nitrocarbazol-9-yl]acetate
CID 76678132
ethane;methoxymethane;1-methoxypropan-2-yl 2-[3-[(E)-N-acetyloxy-C-methylcarbonimidoyl]-6-nitrocarbazol-9-yl]acetate
CID 143707923
[(Z)-[(2-methylphenyl)-(8-nitrodibenzothiophen-2-yl)methylidene]amino] acetate
CID 162451749
[(Z)-[amino-(4-nitrophenyl)methylidene]amino] butanoate
CID 19298176
[(E)-[(9-ethyl-6-nitrocarbazol-3-yl)-[4-(1-methoxypropan-2-yloxy)-2-methylphenyl]methylidene]amino] acetate
CID 118347566
[[(9-ethyl-6-nitrocarbazol-3-yl)-[4-(1-methoxypropan-2-yloxy)-2-methylphenyl]methylidene]amino] acetate
CID 76678118
1-methoxypropan-2-yl icosanoate
CID 91752077
[(E)-[(9-ethyl-6-nitrocarbazol-3-yl)-[4-(1-methoxypropan-2-yloxy)-2-methylphenyl]methylidene]amino] benzoate
CID 162463661
1-propoxypropan-2-yl 3,5-dinitrobenzoate
CID 139608518
[(Z)-[1-[4-(4-nitrophenyl)phenyl]-1-oxopropan-2-ylidene]amino] pentanoate
CID 118054158
1-methoxypropan-2-yl 3-chlorosulfonyl-5-nitrobenzoate
CID 65374736
10-O-(2-methylpropyl) 1-O-[2-(3-nitrophenyl)ethyl] decanedioate
CID 91720868

Frequently Asked Questions

What is the IUPAC name of 1-O-(1-methoxypropan-2-yl) 6-O-[(E)-[(2E)-2-[6-(1-methoxypropan-2-yloxy)-6-oxohexanoyl]oxyimino-1,2-bis(8-nitrodibenzothiophen-2-yl)ethylidene]amino] hexanedioate?
The IUPAC name of 1-O-(1-methoxypropan-2-yl) 6-O-[(E)-[(2E)-2-[6-(1-methoxypropan-2-yloxy)-6-oxohexanoyl]oxyimino-1,2-bis(8-nitrodibenzothiophen-2-yl)ethylidene]amino] hexanedioate (CID 172957898) is 1-O-(1-methoxypropan-2-yl) 6-O-[(E)-[(2E)-2-[6-(1-methoxypropan-2-yloxy)-6-oxohexanoyl]oxyimino-1,2-bis(8-nitrodibenzothiophen-2-yl)ethylidene]amino] hexanedioate.
What is the SMILES notation for 1-O-(1-methoxypropan-2-yl) 6-O-[(E)-[(2E)-2-[6-(1-methoxypropan-2-yloxy)-6-oxohexanoyl]oxyimino-1,2-bis(8-nitrodibenzothiophen-2-yl)ethylidene]amino] hexanedioate?
The canonical SMILES for 1-O-(1-methoxypropan-2-yl) 6-O-[(E)-[(2E)-2-[6-(1-methoxypropan-2-yloxy)-6-oxohexanoyl]oxyimino-1,2-bis(8-nitrodibenzothiophen-2-yl)ethylidene]amino] hexanedioate is COCC(C)OC(=O)CCCCC(=O)O/N=C(C(=N/OC(=O)CCCCC(=O)OC(C)COC)/c1ccc2sc3ccc([N+](=O)[O-])cc3c2c1)\c1ccc2sc3ccc([N+](=O)[O-])cc3c2c1.
What is the InChIKey of 1-O-(1-methoxypropan-2-yl) 6-O-[(E)-[(2E)-2-[6-(1-methoxypropan-2-yloxy)-6-oxohexanoyl]oxyimino-1,2-bis(8-nitrodibenzothiophen-2-yl)ethylidene]amino] hexanedioate?
The InChIKey is FHYORBPBWHEOQB-MLGMXDONSA-N. The full InChI is InChI=1S/C46H46N4O14S2/c1-27(25-59-3)61-41(51)9-5-7-11-43(53)63-47-45(29-13-17-37-33(21-29)35-23-31(49(55)56)15-19-39(35)65-37)46(48-64-44(54)12-8-6-10-42(52)62-28(2)26-60-4)30-14-18-38-34(22-30)36-24-32(50(57)58)16-20-40(36)66-38/h13-24,27-28H,5-12,25-26H2,1-4H3/b47-45+,48-46+.
What are the key properties of 1-O-(1-methoxypropan-2-yl) 6-O-[(E)-[(2E)-2-[6-(1-methoxypropan-2-yloxy)-6-oxohexanoyl]oxyimino-1,2-bis(8-nitrodibenzothiophen-2-yl)ethylidene]amino] hexanedioate?
1-O-(1-methoxypropan-2-yl) 6-O-[(E)-[(2E)-2-[6-(1-methoxypropan-2-yloxy)-6-oxohexanoyl]oxyimino-1,2-bis(8-nitrodibenzothiophen-2-yl)ethylidene]amino] hexanedioate has a molecular weight of 943.02 g/mol, XLogP of 9.71, 23 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(1-methoxypropan-2-yl) 6-O-[(E)-[(2E)-2-[6-(1-methoxypropan-2-yloxy)-6-oxohexanoyl]oxyimino-1,2-bis(8-nitrodibenzothiophen-2-yl)ethylidene]amino] hexanedioate is sourced from PubChem (CID 172957898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).