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

C24H21N3O3 — CID 1101457

IUPACmethyl 4-[[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-5-yl]iminomethyl]benzoate
SMILESCOC(=O)c1ccc(/C=N/c2ccc3oc(-c4ccc(N(C)C)cc4)nc3c2)cc1
InChIInChI=1S/C24H21N3O3/c1-27(2)20-11-8-17(9-12-20)23-26-21-14-19(10-13-22(21)30-23)25-15-16-4-6-18(7-5-16)24(28)29-3/h4-15H,1-3H3/b25-15+
InChIKeyCWOOCVYSLQLFFV-MFKUBSTISA-N
MW399.45 g/mol
LogP5.10
Rot. Bonds5

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

methyl 4-[[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-5-yl]iminomethyl]benzoate (PubChem CID 1101457) has the molecular formula C24H21N3O3 and a molecular weight of 399.45 g/mol. Its IUPAC name is methyl 4-[[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-5-yl]iminomethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-5-yl]iminomethyl]benzoate
PubChem CID1101457
Molecular FormulaC24H21N3O3
Molecular Weight399.45 g/mol
Exact Mass399.16
IUPAC Namemethyl 4-[[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-5-yl]iminomethyl]benzoate
SMILESCOC(=O)c1ccc(/C=N/c2ccc3oc(-c4ccc(N(C)C)cc4)nc3c2)cc1
InChIInChI=1S/C24H21N3O3/c1-27(2)20-11-8-17(9-12-20)23-26-21-14-19(10-13-22(21)30-23)25-15-16-4-6-18(7-5-16)24(28)29-3/h4-15H,1-3H3/b25-15+
InChIKeyCWOOCVYSLQLFFV-MFKUBSTISA-N
XLogP5.10
TPSA67.93 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.45
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-5-yl]iminomethyl]phenol
CID 1101456
[3-[[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-5-yl]iminomethyl]-4-hydroxyphenyl]-methyl-oxoazanium
CID 143730266
[4-[(2-naphthalen-2-yl-1,3-benzoxazol-5-yl)iminomethyl]phenyl] 4-fluorobenzoate
CID 2265736
4-bromo-2-chloro-6-[[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-5-yl]iminomethyl]phenol
CID 3106149
1-(3,4-dichlorophenyl)-N-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]methanimine
CID 4193648
[4-[[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenyl] 2-chlorobenzoate
CID 3095618
[4-[[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenyl] 4-bromobenzoate
CID 5075213
(4-methoxyphenyl) 4-[[4-(dimethylamino)phenyl]iminomethyl]benzoate
CID 102305273
1-(4-ethoxyphenyl)-N-(2-phenyl-1,3-benzoxazol-5-yl)methanimine
CID 835095
methyl 2-[4-(bromomethyl)phenyl]-1,3-benzoxazole-5-carboxylate
CID 23459189
2-chloro-N'-[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-5-yl]ethanimidamide
CID 169367890
4-[(E)-2-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]ethenyl]-N,N-dimethylaniline
CID 25211870

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-5-yl]iminomethyl]benzoate?
The IUPAC name of methyl 4-[[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-5-yl]iminomethyl]benzoate (CID 1101457) is methyl 4-[[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-5-yl]iminomethyl]benzoate.
What is the SMILES notation for methyl 4-[[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-5-yl]iminomethyl]benzoate?
The canonical SMILES for methyl 4-[[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-5-yl]iminomethyl]benzoate is COC(=O)c1ccc(/C=N/c2ccc3oc(-c4ccc(N(C)C)cc4)nc3c2)cc1.
What is the InChIKey of methyl 4-[[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-5-yl]iminomethyl]benzoate?
The InChIKey is CWOOCVYSLQLFFV-MFKUBSTISA-N. The full InChI is InChI=1S/C24H21N3O3/c1-27(2)20-11-8-17(9-12-20)23-26-21-14-19(10-13-22(21)30-23)25-15-16-4-6-18(7-5-16)24(28)29-3/h4-15H,1-3H3/b25-15+.
What are the key properties of methyl 4-[[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-5-yl]iminomethyl]benzoate?
methyl 4-[[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-5-yl]iminomethyl]benzoate has a molecular weight of 399.45 g/mol, XLogP of 5.10, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-5-yl]iminomethyl]benzoate is sourced from PubChem (CID 1101457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).