[4-[[2-methyl-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenyl] furan-2-carboxylate

C27H20N2O4 — CID 1079566

IUPAC[4-[[2-methyl-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenyl] furan-2-carboxylate
SMILESCc1ccc2oc(-c3cccc(/N=C/c4ccc(OC(=O)c5ccco5)cc4)c3C)nc2c1
InChIInChI=1S/C27H20N2O4/c1-17-8-13-24-23(15-17)29-26(33-24)21-5-3-6-22(18(21)2)28-16-19-9-11-20(12-10-19)32-27(30)25-7-4-14-31-25/h3-16H,1-2H3/b28-16+
InChIKeyLJEOQQZUIRIEJU-LQKURTRISA-N
MW436.47 g/mol
LogP6.67
Rot. Bonds5

About [4-[[2-methyl-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenyl] furan-2-carboxylate

[4-[[2-methyl-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenyl] furan-2-carboxylate (PubChem CID 1079566) has the molecular formula C27H20N2O4 and a molecular weight of 436.47 g/mol. Its IUPAC name is [4-[[2-methyl-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenyl] furan-2-carboxylate.

Molecular Properties

Compound Name[4-[[2-methyl-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenyl] furan-2-carboxylate
PubChem CID1079566
Molecular FormulaC27H20N2O4
Molecular Weight436.47 g/mol
Exact Mass436.14
IUPAC Name[4-[[2-methyl-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenyl] furan-2-carboxylate
SMILESCc1ccc2oc(-c3cccc(/N=C/c4ccc(OC(=O)c5ccco5)cc4)c3C)nc2c1
InChIInChI=1S/C27H20N2O4/c1-17-8-13-24-23(15-17)29-26(33-24)21-5-3-6-22(18(21)2)28-16-19-9-11-20(12-10-19)32-27(30)25-7-4-14-31-25/h3-16H,1-2H3/b28-16+
InChIKeyLJEOQQZUIRIEJU-LQKURTRISA-N
XLogP6.67
TPSA77.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.47
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2-methyl-1,3-benzoxazol-5-yl) furan-2-carboxylate
CID 110494861
[4-[[2-(3-methylphenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenyl] 2-chlorobenzoate
CID 4669917
3-(furan-2-yl)-N-[2-methyl-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]prop-2-enamide
CID 1109872
2-(2,3-dimethylphenyl)-5-methyl-1,3-benzoxazole
CID 46089234
(4-methanehydrazonoylphenyl) furan-2-carboxylate
CID 168530481
[4-[[4-(4-methylphenyl)-2-oxobutyl]iminomethyl]phenyl] furan-2-carboxylate
CID 58422780
2-[[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]iminomethyl]-4,6-dibromophenol
CID 3923532
[4-[(carbamoylhydrazinylidene)methyl]phenyl] furan-2-carboxylate
CID 869858
N-[2-methyl-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]benzamide
CID 712724
2,4-diiodo-6-[[2-(5-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol
CID 3098657
N-[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-1-phenylmethanimine
CID 555899
1-(4-iodophenyl)-N-[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]methanimine
CID 4099153

Frequently Asked Questions

What is the IUPAC name of [4-[[2-methyl-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenyl] furan-2-carboxylate?
The IUPAC name of [4-[[2-methyl-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenyl] furan-2-carboxylate (CID 1079566) is [4-[[2-methyl-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenyl] furan-2-carboxylate.
What is the SMILES notation for [4-[[2-methyl-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenyl] furan-2-carboxylate?
The canonical SMILES for [4-[[2-methyl-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenyl] furan-2-carboxylate is Cc1ccc2oc(-c3cccc(/N=C/c4ccc(OC(=O)c5ccco5)cc4)c3C)nc2c1.
What is the InChIKey of [4-[[2-methyl-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenyl] furan-2-carboxylate?
The InChIKey is LJEOQQZUIRIEJU-LQKURTRISA-N. The full InChI is InChI=1S/C27H20N2O4/c1-17-8-13-24-23(15-17)29-26(33-24)21-5-3-6-22(18(21)2)28-16-19-9-11-20(12-10-19)32-27(30)25-7-4-14-31-25/h3-16H,1-2H3/b28-16+.
What are the key properties of [4-[[2-methyl-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenyl] furan-2-carboxylate?
[4-[[2-methyl-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenyl] furan-2-carboxylate has a molecular weight of 436.47 g/mol, XLogP of 6.67, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-methyl-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenyl] furan-2-carboxylate is sourced from PubChem (CID 1079566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).