2-ethoxy-6-[[2-(4-ethylphenyl)-1,3-benzoxazol-5-yl]iminomethyl]-4-nitrophenol

C24H21N3O5 — CID 1048656

IUPAC2-ethoxy-6-[[2-(4-ethylphenyl)-1,3-benzoxazol-5-yl]iminomethyl]-4-nitrophenol
SMILESCCOc1cc([N+](=O)[O-])cc(/C=N/c2ccc3oc(-c4ccc(CC)cc4)nc3c2)c1O
InChIInChI=1S/C24H21N3O5/c1-3-15-5-7-16(8-6-15)24-26-20-12-18(9-10-21(20)32-24)25-14-17-11-19(27(29)30)13-22(23(17)28)31-4-2/h5-14,28H,3-4H2,1-2H3/b25-14+
InChIKeyGVJWOAQHORDAQX-AFUMVMLFSA-N
MW431.45 g/mol
LogP5.82
Rot. Bonds7

About 2-ethoxy-6-[[2-(4-ethylphenyl)-1,3-benzoxazol-5-yl]iminomethyl]-4-nitrophenol

2-ethoxy-6-[[2-(4-ethylphenyl)-1,3-benzoxazol-5-yl]iminomethyl]-4-nitrophenol (PubChem CID 1048656) has the molecular formula C24H21N3O5 and a molecular weight of 431.45 g/mol. Its IUPAC name is 2-ethoxy-6-[[2-(4-ethylphenyl)-1,3-benzoxazol-5-yl]iminomethyl]-4-nitrophenol.

Molecular Properties

Compound Name2-ethoxy-6-[[2-(4-ethylphenyl)-1,3-benzoxazol-5-yl]iminomethyl]-4-nitrophenol
PubChem CID1048656
Molecular FormulaC24H21N3O5
Molecular Weight431.45 g/mol
Exact Mass431.15
IUPAC Name2-ethoxy-6-[[2-(4-ethylphenyl)-1,3-benzoxazol-5-yl]iminomethyl]-4-nitrophenol
SMILESCCOc1cc([N+](=O)[O-])cc(/C=N/c2ccc3oc(-c4ccc(CC)cc4)nc3c2)c1O
InChIInChI=1S/C24H21N3O5/c1-3-15-5-7-16(8-6-15)24-26-20-12-18(9-10-21(20)32-24)25-14-17-11-19(27(29)30)13-22(23(17)28)31-4-2/h5-14,28H,3-4H2,1-2H3/b25-14+
InChIKeyGVJWOAQHORDAQX-AFUMVMLFSA-N
XLogP5.82
TPSA110.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.45
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-ethoxy-6-[[4-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-4-nitrophenol
CID 135840612
2-[[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-6-ethoxy-4-nitrophenol
CID 135810571
2-[[4-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-4,6-dinitrophenol
CID 135584409
2-[[2-chloro-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-6-ethoxy-4-nitrophenol
CID 3098656
2-ethoxy-6-[[4-(4-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-4-nitrophenol
CID 4585781
2-[[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-6-methoxy-4-nitrophenol
CID 4174441
2-bromo-6-[[2-(4-tert-butylphenyl)-1,3-benzoxazol-5-yl]iminomethyl]-4-nitrophenol
CID 3096698
2-[[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]iminomethyl]-6-methoxy-4-nitrophenolate
CID 135841939
2-[[2-(2-bromophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-6-methoxy-4-nitrophenol
CID 1079439
2-[[2-(2,3-dichlorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-6-methoxy-4-nitrophenol
CID 5180859
3,4-dibromo-6-ethoxy-2-[[2-(4-methylphenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol
CID 3097141
2-(4-ethylphenyl)-6-nitro-1,3-benzoxazole
CID 25269604

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-6-[[2-(4-ethylphenyl)-1,3-benzoxazol-5-yl]iminomethyl]-4-nitrophenol?
The IUPAC name of 2-ethoxy-6-[[2-(4-ethylphenyl)-1,3-benzoxazol-5-yl]iminomethyl]-4-nitrophenol (CID 1048656) is 2-ethoxy-6-[[2-(4-ethylphenyl)-1,3-benzoxazol-5-yl]iminomethyl]-4-nitrophenol.
What is the SMILES notation for 2-ethoxy-6-[[2-(4-ethylphenyl)-1,3-benzoxazol-5-yl]iminomethyl]-4-nitrophenol?
The canonical SMILES for 2-ethoxy-6-[[2-(4-ethylphenyl)-1,3-benzoxazol-5-yl]iminomethyl]-4-nitrophenol is CCOc1cc([N+](=O)[O-])cc(/C=N/c2ccc3oc(-c4ccc(CC)cc4)nc3c2)c1O.
What is the InChIKey of 2-ethoxy-6-[[2-(4-ethylphenyl)-1,3-benzoxazol-5-yl]iminomethyl]-4-nitrophenol?
The InChIKey is GVJWOAQHORDAQX-AFUMVMLFSA-N. The full InChI is InChI=1S/C24H21N3O5/c1-3-15-5-7-16(8-6-15)24-26-20-12-18(9-10-21(20)32-24)25-14-17-11-19(27(29)30)13-22(23(17)28)31-4-2/h5-14,28H,3-4H2,1-2H3/b25-14+.
What are the key properties of 2-ethoxy-6-[[2-(4-ethylphenyl)-1,3-benzoxazol-5-yl]iminomethyl]-4-nitrophenol?
2-ethoxy-6-[[2-(4-ethylphenyl)-1,3-benzoxazol-5-yl]iminomethyl]-4-nitrophenol has a molecular weight of 431.45 g/mol, XLogP of 5.82, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-6-[[2-(4-ethylphenyl)-1,3-benzoxazol-5-yl]iminomethyl]-4-nitrophenol is sourced from PubChem (CID 1048656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).