acetic acid;ethane;ethyl (3Z,8Z)-9-[(4-fluorophenyl)methyl]-6-[(Z)-2-hydroxyethenyl]-5-oxo-3-phenylmethoxy-2,7-dihydro-1,6-diazecine-4-carboxylate

C31H37FN2O7 — CID 143931859

IUPACacetic acid;ethane;ethyl (3Z,8Z)-9-[(4-fluorophenyl)methyl]-6-[(Z)-2-hydroxyethenyl]-5-oxo-3-phenylmethoxy-2,7-dihydro-1,6-diazecine-4-carboxylate
SMILESCC.CC(=O)O.CCOC(=O)/C1=C(\OCc2ccccc2)C/N=C\C(Cc2ccc(F)cc2)=C/CN(/C=C\O)C1=O
InChIInChI=1S/C27H27FN2O5.C2H4O2.C2H6/c1-2-34-27(33)25-24(35-19-21-6-4-3-5-7-21)18-29-17-22(12-13-30(14-15-31)26(25)32)16-20-8-10-23(28)11-9-20;1-2(3)4;1-2/h3-12,14-15,17,31H,2,13,16,18-19H2,1H3;1H3,(H,3,4);1-2H3/b15-14-,22-12-,25-24-,29-17-;;
InChIKeyRPZQODMFTKTHJT-IDSWXKRYSA-N
MW568.64 g/mol
LogP5.39
Rot. Bonds8

About acetic acid;ethane;ethyl (3Z,8Z)-9-[(4-fluorophenyl)methyl]-6-[(Z)-2-hydroxyethenyl]-5-oxo-3-phenylmethoxy-2,7-dihydro-1,6-diazecine-4-carboxylate

acetic acid;ethane;ethyl (3Z,8Z)-9-[(4-fluorophenyl)methyl]-6-[(Z)-2-hydroxyethenyl]-5-oxo-3-phenylmethoxy-2,7-dihydro-1,6-diazecine-4-carboxylate (PubChem CID 143931859) has the molecular formula C31H37FN2O7 and a molecular weight of 568.64 g/mol. Its IUPAC name is acetic acid;ethane;ethyl (3Z,8Z)-9-[(4-fluorophenyl)methyl]-6-[(Z)-2-hydroxyethenyl]-5-oxo-3-phenylmethoxy-2,7-dihydro-1,6-diazecine-4-carboxylate.

Molecular Properties

Compound Nameacetic acid;ethane;ethyl (3Z,8Z)-9-[(4-fluorophenyl)methyl]-6-[(Z)-2-hydroxyethenyl]-5-oxo-3-phenylmethoxy-2,7-dihydro-1,6-diazecine-4-carboxylate
PubChem CID143931859
Molecular FormulaC31H37FN2O7
Molecular Weight568.64 g/mol
Exact Mass568.26
IUPAC Nameacetic acid;ethane;ethyl (3Z,8Z)-9-[(4-fluorophenyl)methyl]-6-[(Z)-2-hydroxyethenyl]-5-oxo-3-phenylmethoxy-2,7-dihydro-1,6-diazecine-4-carboxylate
SMILESCC.CC(=O)O.CCOC(=O)/C1=C(\OCc2ccccc2)C/N=C\C(Cc2ccc(F)cc2)=C/CN(/C=C\O)C1=O
InChIInChI=1S/C27H27FN2O5.C2H4O2.C2H6/c1-2-34-27(33)25-24(35-19-21-6-4-3-5-7-21)18-29-17-22(12-13-30(14-15-31)26(25)32)16-20-8-10-23(28)11-9-20;1-2(3)4;1-2/h3-12,14-15,17,31H,2,13,16,18-19H2,1H3;1H3,(H,3,4);1-2H3/b15-14-,22-12-,25-24-,29-17-;;
InChIKeyRPZQODMFTKTHJT-IDSWXKRYSA-N
XLogP5.39
TPSA125.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.64
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acetic acid;ethane;ethyl (3Z,8Z)-9-[(4-fluorophenyl)methyl]-6-[(Z)-2-hydroxyethenyl]-5-oxo-3-phenylmethoxy-2,7-dihydro-1,6-diazecine-4-carboxylate?
The IUPAC name of acetic acid;ethane;ethyl (3Z,8Z)-9-[(4-fluorophenyl)methyl]-6-[(Z)-2-hydroxyethenyl]-5-oxo-3-phenylmethoxy-2,7-dihydro-1,6-diazecine-4-carboxylate (CID 143931859) is acetic acid;ethane;ethyl (3Z,8Z)-9-[(4-fluorophenyl)methyl]-6-[(Z)-2-hydroxyethenyl]-5-oxo-3-phenylmethoxy-2,7-dihydro-1,6-diazecine-4-carboxylate.
What is the SMILES notation for acetic acid;ethane;ethyl (3Z,8Z)-9-[(4-fluorophenyl)methyl]-6-[(Z)-2-hydroxyethenyl]-5-oxo-3-phenylmethoxy-2,7-dihydro-1,6-diazecine-4-carboxylate?
The canonical SMILES for acetic acid;ethane;ethyl (3Z,8Z)-9-[(4-fluorophenyl)methyl]-6-[(Z)-2-hydroxyethenyl]-5-oxo-3-phenylmethoxy-2,7-dihydro-1,6-diazecine-4-carboxylate is CC.CC(=O)O.CCOC(=O)/C1=C(\OCc2ccccc2)C/N=C\C(Cc2ccc(F)cc2)=C/CN(/C=C\O)C1=O.
What is the InChIKey of acetic acid;ethane;ethyl (3Z,8Z)-9-[(4-fluorophenyl)methyl]-6-[(Z)-2-hydroxyethenyl]-5-oxo-3-phenylmethoxy-2,7-dihydro-1,6-diazecine-4-carboxylate?
The InChIKey is RPZQODMFTKTHJT-IDSWXKRYSA-N. The full InChI is InChI=1S/C27H27FN2O5.C2H4O2.C2H6/c1-2-34-27(33)25-24(35-19-21-6-4-3-5-7-21)18-29-17-22(12-13-30(14-15-31)26(25)32)16-20-8-10-23(28)11-9-20;1-2(3)4;1-2/h3-12,14-15,17,31H,2,13,16,18-19H2,1H3;1H3,(H,3,4);1-2H3/b15-14-,22-12-,25-24-,29-17-;;.
What are the key properties of acetic acid;ethane;ethyl (3Z,8Z)-9-[(4-fluorophenyl)methyl]-6-[(Z)-2-hydroxyethenyl]-5-oxo-3-phenylmethoxy-2,7-dihydro-1,6-diazecine-4-carboxylate?
acetic acid;ethane;ethyl (3Z,8Z)-9-[(4-fluorophenyl)methyl]-6-[(Z)-2-hydroxyethenyl]-5-oxo-3-phenylmethoxy-2,7-dihydro-1,6-diazecine-4-carboxylate has a molecular weight of 568.64 g/mol, XLogP of 5.39, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;ethane;ethyl (3Z,8Z)-9-[(4-fluorophenyl)methyl]-6-[(Z)-2-hydroxyethenyl]-5-oxo-3-phenylmethoxy-2,7-dihydro-1,6-diazecine-4-carboxylate is sourced from PubChem (CID 143931859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).