trimethyl (Z,3Z)-3-(2-oxo-4H-1,4-benzoxazin-3-ylidene)prop-1-ene-1,2,3-tricarboxylate

C17H15NO8 — CID 17368169

IUPACtrimethyl (Z,3Z)-3-(2-oxo-4H-1,4-benzoxazin-3-ylidene)prop-1-ene-1,2,3-tricarboxylate
SMILESCOC(=O)/C=C(C(=O)OC)/C(C(=O)OC)=C1/Nc2ccccc2OC1=O
InChIInChI=1S/C17H15NO8/c1-23-12(19)8-9(15(20)24-2)13(16(21)25-3)14-17(22)26-11-7-5-4-6-10(11)18-14/h4-8,18H,1-3H3/b9-8-,14-13-
InChIKeyDVNLDWSFPOVJCO-ZQQYBVFVSA-N
MW361.31 g/mol
LogP0.72
Rot. Bonds4

About trimethyl (Z,3Z)-3-(2-oxo-4H-1,4-benzoxazin-3-ylidene)prop-1-ene-1,2,3-tricarboxylate

trimethyl (Z,3Z)-3-(2-oxo-4H-1,4-benzoxazin-3-ylidene)prop-1-ene-1,2,3-tricarboxylate (PubChem CID 17368169) has the molecular formula C17H15NO8 and a molecular weight of 361.31 g/mol. Its IUPAC name is trimethyl (Z,3Z)-3-(2-oxo-4H-1,4-benzoxazin-3-ylidene)prop-1-ene-1,2,3-tricarboxylate.

Molecular Properties

Compound Nametrimethyl (Z,3Z)-3-(2-oxo-4H-1,4-benzoxazin-3-ylidene)prop-1-ene-1,2,3-tricarboxylate
PubChem CID17368169
Molecular FormulaC17H15NO8
Molecular Weight361.31 g/mol
Exact Mass361.08
IUPAC Nametrimethyl (Z,3Z)-3-(2-oxo-4H-1,4-benzoxazin-3-ylidene)prop-1-ene-1,2,3-tricarboxylate
SMILESCOC(=O)/C=C(C(=O)OC)/C(C(=O)OC)=C1/Nc2ccccc2OC1=O
InChIInChI=1S/C17H15NO8/c1-23-12(19)8-9(15(20)24-2)13(16(21)25-3)14-17(22)26-11-7-5-4-6-10(11)18-14/h4-8,18H,1-3H3/b9-8-,14-13-
InChIKeyDVNLDWSFPOVJCO-ZQQYBVFVSA-N
XLogP0.72
TPSA117.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.31
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze trimethyl (Z,3Z)-3-(2-oxo-4H-1,4-benzoxazin-3-ylidene)prop-1-ene-1,2,3-tricarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of trimethyl (Z,3Z)-3-(2-oxo-4H-1,4-benzoxazin-3-ylidene)prop-1-ene-1,2,3-tricarboxylate?
The IUPAC name of trimethyl (Z,3Z)-3-(2-oxo-4H-1,4-benzoxazin-3-ylidene)prop-1-ene-1,2,3-tricarboxylate (CID 17368169) is trimethyl (Z,3Z)-3-(2-oxo-4H-1,4-benzoxazin-3-ylidene)prop-1-ene-1,2,3-tricarboxylate.
What is the SMILES notation for trimethyl (Z,3Z)-3-(2-oxo-4H-1,4-benzoxazin-3-ylidene)prop-1-ene-1,2,3-tricarboxylate?
The canonical SMILES for trimethyl (Z,3Z)-3-(2-oxo-4H-1,4-benzoxazin-3-ylidene)prop-1-ene-1,2,3-tricarboxylate is COC(=O)/C=C(C(=O)OC)/C(C(=O)OC)=C1/Nc2ccccc2OC1=O.
What is the InChIKey of trimethyl (Z,3Z)-3-(2-oxo-4H-1,4-benzoxazin-3-ylidene)prop-1-ene-1,2,3-tricarboxylate?
The InChIKey is DVNLDWSFPOVJCO-ZQQYBVFVSA-N. The full InChI is InChI=1S/C17H15NO8/c1-23-12(19)8-9(15(20)24-2)13(16(21)25-3)14-17(22)26-11-7-5-4-6-10(11)18-14/h4-8,18H,1-3H3/b9-8-,14-13-.
What are the key properties of trimethyl (Z,3Z)-3-(2-oxo-4H-1,4-benzoxazin-3-ylidene)prop-1-ene-1,2,3-tricarboxylate?
trimethyl (Z,3Z)-3-(2-oxo-4H-1,4-benzoxazin-3-ylidene)prop-1-ene-1,2,3-tricarboxylate has a molecular weight of 361.31 g/mol, XLogP of 0.72, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl (Z,3Z)-3-(2-oxo-4H-1,4-benzoxazin-3-ylidene)prop-1-ene-1,2,3-tricarboxylate is sourced from PubChem (CID 17368169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).