ethane;[4-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]-2-methoxybutyl] 2-methylbenzoate;methanol;methyl formate;methyl hydrogen carbonate

C25H42N2O11 — CID 172580549

IUPACethane;[4-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]-2-methoxybutyl] 2-methylbenzoate;methanol;methyl formate;methyl hydrogen carbonate
SMILESCC.CO.COC(=O)O.COC(CCN(C)/C=C\C(=O)NC=O)COC(=O)c1ccccc1C.COC=O
InChIInChI=1S/C18H24N2O5.C2H4O3.C2H4O2.C2H6.CH4O/c1-14-6-4-5-7-16(14)18(23)25-12-15(24-3)8-10-20(2)11-9-17(22)19-13-21;1-5-2(3)4;1-4-2-3;2*1-2/h4-7,9,11,13,15H,8,10,12H2,1-3H3,(H,19,21,22);1H3,(H,3,4);2H,1H3;1-2H3;2H,1H3/b11-9-;;;;
InChIKeyLQRDXQQTLVBYMS-WGIPAOIWSA-N
MW546.61 g/mol
LogP2.01
Rot. Bonds11

About ethane;[4-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]-2-methoxybutyl] 2-methylbenzoate;methanol;methyl formate;methyl hydrogen carbonate

ethane;[4-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]-2-methoxybutyl] 2-methylbenzoate;methanol;methyl formate;methyl hydrogen carbonate (PubChem CID 172580549) has the molecular formula C25H42N2O11 and a molecular weight of 546.61 g/mol. Its IUPAC name is ethane;[4-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]-2-methoxybutyl] 2-methylbenzoate;methanol;methyl formate;methyl hydrogen carbonate.

Molecular Properties

Compound Nameethane;[4-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]-2-methoxybutyl] 2-methylbenzoate;methanol;methyl formate;methyl hydrogen carbonate
PubChem CID172580549
Molecular FormulaC25H42N2O11
Molecular Weight546.61 g/mol
Exact Mass546.28
IUPAC Nameethane;[4-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]-2-methoxybutyl] 2-methylbenzoate;methanol;methyl formate;methyl hydrogen carbonate
SMILESCC.CO.COC(=O)O.COC(CCN(C)/C=C\C(=O)NC=O)COC(=O)c1ccccc1C.COC=O
InChIInChI=1S/C18H24N2O5.C2H4O3.C2H4O2.C2H6.CH4O/c1-14-6-4-5-7-16(14)18(23)25-12-15(24-3)8-10-20(2)11-9-17(22)19-13-21;1-5-2(3)4;1-4-2-3;2*1-2/h4-7,9,11,13,15H,8,10,12H2,1-3H3,(H,19,21,22);1H3,(H,3,4);2H,1H3;1-2H3;2H,1H3/b11-9-;;;;
InChIKeyLQRDXQQTLVBYMS-WGIPAOIWSA-N
XLogP2.01
TPSA178.00 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.61
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;[4-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]-2-methoxybutyl] 2-methylbenzoate;methanol;methyl formate;methyl hydrogen carbonate?
The IUPAC name of ethane;[4-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]-2-methoxybutyl] 2-methylbenzoate;methanol;methyl formate;methyl hydrogen carbonate (CID 172580549) is ethane;[4-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]-2-methoxybutyl] 2-methylbenzoate;methanol;methyl formate;methyl hydrogen carbonate.
What is the SMILES notation for ethane;[4-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]-2-methoxybutyl] 2-methylbenzoate;methanol;methyl formate;methyl hydrogen carbonate?
The canonical SMILES for ethane;[4-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]-2-methoxybutyl] 2-methylbenzoate;methanol;methyl formate;methyl hydrogen carbonate is CC.CO.COC(=O)O.COC(CCN(C)/C=C\C(=O)NC=O)COC(=O)c1ccccc1C.COC=O.
What is the InChIKey of ethane;[4-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]-2-methoxybutyl] 2-methylbenzoate;methanol;methyl formate;methyl hydrogen carbonate?
The InChIKey is LQRDXQQTLVBYMS-WGIPAOIWSA-N. The full InChI is InChI=1S/C18H24N2O5.C2H4O3.C2H4O2.C2H6.CH4O/c1-14-6-4-5-7-16(14)18(23)25-12-15(24-3)8-10-20(2)11-9-17(22)19-13-21;1-5-2(3)4;1-4-2-3;2*1-2/h4-7,9,11,13,15H,8,10,12H2,1-3H3,(H,19,21,22);1H3,(H,3,4);2H,1H3;1-2H3;2H,1H3/b11-9-;;;;.
What are the key properties of ethane;[4-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]-2-methoxybutyl] 2-methylbenzoate;methanol;methyl formate;methyl hydrogen carbonate?
ethane;[4-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]-2-methoxybutyl] 2-methylbenzoate;methanol;methyl formate;methyl hydrogen carbonate has a molecular weight of 546.61 g/mol, XLogP of 2.01, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[4-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]-2-methoxybutyl] 2-methylbenzoate;methanol;methyl formate;methyl hydrogen carbonate is sourced from PubChem (CID 172580549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).