diethyl 2-[[3-(3-ethoxy-2-ethoxycarbonyl-3-oxoprop-1-enyl)-4-[hydroxy(oxido)amino]phenyl]methylidene]propanedioate

C22H26NO10- — CID 163152717

IUPACdiethyl 2-[[3-(3-ethoxy-2-ethoxycarbonyl-3-oxoprop-1-enyl)-4-[hydroxy(oxido)amino]phenyl]methylidene]propanedioate
SMILESCCOC(=O)C(=Cc1ccc(N([O-])O)c(C=C(C(=O)OCC)C(=O)OCC)c1)C(=O)OCC
InChIInChI=1S/C22H26NO10/c1-5-30-19(24)16(20(25)31-6-2)12-14-9-10-18(23(28)29)15(11-14)13-17(21(26)32-7-3)22(27)33-8-4/h9-13,28H,5-8H2,1-4H3/q-1
InChIKeyFVHRUHSIJWWZQM-UHFFFAOYSA-N
MW464.45 g/mol
LogP2.40
Rot. Bonds11

About diethyl 2-[[3-(3-ethoxy-2-ethoxycarbonyl-3-oxoprop-1-enyl)-4-[hydroxy(oxido)amino]phenyl]methylidene]propanedioate

diethyl 2-[[3-(3-ethoxy-2-ethoxycarbonyl-3-oxoprop-1-enyl)-4-[hydroxy(oxido)amino]phenyl]methylidene]propanedioate (PubChem CID 163152717) has the molecular formula C22H26NO10- and a molecular weight of 464.45 g/mol. Its IUPAC name is diethyl 2-[[3-(3-ethoxy-2-ethoxycarbonyl-3-oxoprop-1-enyl)-4-[hydroxy(oxido)amino]phenyl]methylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[[3-(3-ethoxy-2-ethoxycarbonyl-3-oxoprop-1-enyl)-4-[hydroxy(oxido)amino]phenyl]methylidene]propanedioate
PubChem CID163152717
Molecular FormulaC22H26NO10-
Molecular Weight464.45 g/mol
Exact Mass464.16
IUPAC Namediethyl 2-[[3-(3-ethoxy-2-ethoxycarbonyl-3-oxoprop-1-enyl)-4-[hydroxy(oxido)amino]phenyl]methylidene]propanedioate
SMILESCCOC(=O)C(=Cc1ccc(N([O-])O)c(C=C(C(=O)OCC)C(=O)OCC)c1)C(=O)OCC
InChIInChI=1S/C22H26NO10/c1-5-30-19(24)16(20(25)31-6-2)12-14-9-10-18(23(28)29)15(11-14)13-17(21(26)32-7-3)22(27)33-8-4/h9-13,28H,5-8H2,1-4H3/q-1
InChIKeyFVHRUHSIJWWZQM-UHFFFAOYSA-N
XLogP2.40
TPSA151.73 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.45
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[3-(3-ethoxy-2-ethoxycarbonyl-3-oxoprop-1-enyl)-4-[hydroxy(oxido)amino]phenyl]methylidene]propanedioate?
The IUPAC name of diethyl 2-[[3-(3-ethoxy-2-ethoxycarbonyl-3-oxoprop-1-enyl)-4-[hydroxy(oxido)amino]phenyl]methylidene]propanedioate (CID 163152717) is diethyl 2-[[3-(3-ethoxy-2-ethoxycarbonyl-3-oxoprop-1-enyl)-4-[hydroxy(oxido)amino]phenyl]methylidene]propanedioate.
What is the SMILES notation for diethyl 2-[[3-(3-ethoxy-2-ethoxycarbonyl-3-oxoprop-1-enyl)-4-[hydroxy(oxido)amino]phenyl]methylidene]propanedioate?
The canonical SMILES for diethyl 2-[[3-(3-ethoxy-2-ethoxycarbonyl-3-oxoprop-1-enyl)-4-[hydroxy(oxido)amino]phenyl]methylidene]propanedioate is CCOC(=O)C(=Cc1ccc(N([O-])O)c(C=C(C(=O)OCC)C(=O)OCC)c1)C(=O)OCC.
What is the InChIKey of diethyl 2-[[3-(3-ethoxy-2-ethoxycarbonyl-3-oxoprop-1-enyl)-4-[hydroxy(oxido)amino]phenyl]methylidene]propanedioate?
The InChIKey is FVHRUHSIJWWZQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26NO10/c1-5-30-19(24)16(20(25)31-6-2)12-14-9-10-18(23(28)29)15(11-14)13-17(21(26)32-7-3)22(27)33-8-4/h9-13,28H,5-8H2,1-4H3/q-1.
What are the key properties of diethyl 2-[[3-(3-ethoxy-2-ethoxycarbonyl-3-oxoprop-1-enyl)-4-[hydroxy(oxido)amino]phenyl]methylidene]propanedioate?
diethyl 2-[[3-(3-ethoxy-2-ethoxycarbonyl-3-oxoprop-1-enyl)-4-[hydroxy(oxido)amino]phenyl]methylidene]propanedioate has a molecular weight of 464.45 g/mol, XLogP of 2.40, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[3-(3-ethoxy-2-ethoxycarbonyl-3-oxoprop-1-enyl)-4-[hydroxy(oxido)amino]phenyl]methylidene]propanedioate is sourced from PubChem (CID 163152717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).