(2-methylphenyl) (2E)-N-ethyl-2-[3-[(Z)-(3-ethyl-1,3-benzoxazol-2-ylidene)methyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]ethanimidate

C25H24N2O4 — CID 137131486

IUPAC(2-methylphenyl) (2E)-N-ethyl-2-[3-[(Z)-(3-ethyl-1,3-benzoxazol-2-ylidene)methyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]ethanimidate
SMILESCC/N=C(/C=C1/C(=O)C(/C=C2\Oc3ccccc3N2CC)=C1O)Oc1ccccc1C
InChIInChI=1S/C25H24N2O4/c1-4-26-22(30-20-12-8-6-10-16(20)3)14-17-24(28)18(25(17)29)15-23-27(5-2)19-11-7-9-13-21(19)31-23/h6-15,28H,4-5H2,1-3H3/b17-14+,23-15-,26-22-
InChIKeyMSCDHBQXPJCGOC-BPIDBLLDSA-N
MW416.48 g/mol
LogP4.87
Rot. Bonds5

About (2-methylphenyl) (2E)-N-ethyl-2-[3-[(Z)-(3-ethyl-1,3-benzoxazol-2-ylidene)methyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]ethanimidate

(2-methylphenyl) (2E)-N-ethyl-2-[3-[(Z)-(3-ethyl-1,3-benzoxazol-2-ylidene)methyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]ethanimidate (PubChem CID 137131486) has the molecular formula C25H24N2O4 and a molecular weight of 416.48 g/mol. Its IUPAC name is (2-methylphenyl) (2E)-N-ethyl-2-[3-[(Z)-(3-ethyl-1,3-benzoxazol-2-ylidene)methyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]ethanimidate.

Molecular Properties

Compound Name(2-methylphenyl) (2E)-N-ethyl-2-[3-[(Z)-(3-ethyl-1,3-benzoxazol-2-ylidene)methyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]ethanimidate
PubChem CID137131486
Molecular FormulaC25H24N2O4
Molecular Weight416.48 g/mol
Exact Mass416.17
IUPAC Name(2-methylphenyl) (2E)-N-ethyl-2-[3-[(Z)-(3-ethyl-1,3-benzoxazol-2-ylidene)methyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]ethanimidate
SMILESCC/N=C(/C=C1/C(=O)C(/C=C2\Oc3ccccc3N2CC)=C1O)Oc1ccccc1C
InChIInChI=1S/C25H24N2O4/c1-4-26-22(30-20-12-8-6-10-16(20)3)14-17-24(28)18(25(17)29)15-23-27(5-2)19-11-7-9-13-21(19)31-23/h6-15,28H,4-5H2,1-3H3/b17-14+,23-15-,26-22-
InChIKeyMSCDHBQXPJCGOC-BPIDBLLDSA-N
XLogP4.87
TPSA71.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-methylphenyl) (2E)-N-ethyl-2-[3-[(Z)-(3-ethyl-1,3-benzoxazol-2-ylidene)methyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]ethanimidate?
The IUPAC name of (2-methylphenyl) (2E)-N-ethyl-2-[3-[(Z)-(3-ethyl-1,3-benzoxazol-2-ylidene)methyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]ethanimidate (CID 137131486) is (2-methylphenyl) (2E)-N-ethyl-2-[3-[(Z)-(3-ethyl-1,3-benzoxazol-2-ylidene)methyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]ethanimidate.
What is the SMILES notation for (2-methylphenyl) (2E)-N-ethyl-2-[3-[(Z)-(3-ethyl-1,3-benzoxazol-2-ylidene)methyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]ethanimidate?
The canonical SMILES for (2-methylphenyl) (2E)-N-ethyl-2-[3-[(Z)-(3-ethyl-1,3-benzoxazol-2-ylidene)methyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]ethanimidate is CC/N=C(/C=C1/C(=O)C(/C=C2\Oc3ccccc3N2CC)=C1O)Oc1ccccc1C.
What is the InChIKey of (2-methylphenyl) (2E)-N-ethyl-2-[3-[(Z)-(3-ethyl-1,3-benzoxazol-2-ylidene)methyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]ethanimidate?
The InChIKey is MSCDHBQXPJCGOC-BPIDBLLDSA-N. The full InChI is InChI=1S/C25H24N2O4/c1-4-26-22(30-20-12-8-6-10-16(20)3)14-17-24(28)18(25(17)29)15-23-27(5-2)19-11-7-9-13-21(19)31-23/h6-15,28H,4-5H2,1-3H3/b17-14+,23-15-,26-22-.
What are the key properties of (2-methylphenyl) (2E)-N-ethyl-2-[3-[(Z)-(3-ethyl-1,3-benzoxazol-2-ylidene)methyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]ethanimidate?
(2-methylphenyl) (2E)-N-ethyl-2-[3-[(Z)-(3-ethyl-1,3-benzoxazol-2-ylidene)methyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]ethanimidate has a molecular weight of 416.48 g/mol, XLogP of 4.87, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylphenyl) (2E)-N-ethyl-2-[3-[(Z)-(3-ethyl-1,3-benzoxazol-2-ylidene)methyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]ethanimidate is sourced from PubChem (CID 137131486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).