(3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-[(2-chlorophenyl)methylamino]-5-nitrobenzoate

C20H18ClN3O5 — CID 7890357

IUPAC(3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-[(2-chlorophenyl)methylamino]-5-nitrobenzoate
SMILESCc1noc(C)c1COC(=O)c1cc([N+](=O)[O-])ccc1NCc1ccccc1Cl
InChIInChI=1S/C20H18ClN3O5/c1-12-17(13(2)29-23-12)11-28-20(25)16-9-15(24(26)27)7-8-19(16)22-10-14-5-3-4-6-18(14)21/h3-9,22H,10-11H2,1-2H3
InChIKeyTYBAUKYVLIOCCJ-UHFFFAOYSA-N
MW415.83 g/mol
LogP4.82
Rot. Bonds7

About (3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-[(2-chlorophenyl)methylamino]-5-nitrobenzoate

(3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-[(2-chlorophenyl)methylamino]-5-nitrobenzoate (PubChem CID 7890357) has the molecular formula C20H18ClN3O5 and a molecular weight of 415.83 g/mol. Its IUPAC name is (3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-[(2-chlorophenyl)methylamino]-5-nitrobenzoate.

Molecular Properties

Compound Name(3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-[(2-chlorophenyl)methylamino]-5-nitrobenzoate
PubChem CID7890357
Molecular FormulaC20H18ClN3O5
Molecular Weight415.83 g/mol
Exact Mass415.09
IUPAC Name(3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-[(2-chlorophenyl)methylamino]-5-nitrobenzoate
SMILESCc1noc(C)c1COC(=O)c1cc([N+](=O)[O-])ccc1NCc1ccccc1Cl
InChIInChI=1S/C20H18ClN3O5/c1-12-17(13(2)29-23-12)11-28-20(25)16-9-15(24(26)27)7-8-19(16)22-10-14-5-3-4-6-18(14)21/h3-9,22H,10-11H2,1-2H3
InChIKeyTYBAUKYVLIOCCJ-UHFFFAOYSA-N
XLogP4.82
TPSA107.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.83
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2-acetamido-1,3-thiazol-4-yl)methyl 2-[(2-chlorophenyl)methylamino]-5-nitrobenzoate
CID 35345181
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-[(2-chlorophenyl)methylamino]-5-nitrobenzoate
CID 18225988
(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 2-[(2-chlorophenyl)methylamino]-5-nitrobenzoate
CID 135730058
(3,5-dimethyl-1,2-oxazol-4-yl)methyl 4-(benzylamino)-3-nitrobenzoate
CID 4884982
(3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-[(2-chlorobenzoyl)amino]-4,5-dimethoxybenzoate
CID 31133315
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 55310147
2-chloro-N-[(2-chlorophenyl)methyl]-5-nitroaniline
CID 43718808
2-[(2-methylphenyl)methylamino]-5-nitrobenzoic acid
CID 60661537
(3,5-dimethyl-1,2-oxazol-4-yl)methyl 1-(2-chloro-5-nitrophenyl)sulfonylpiperidine-4-carboxylate
CID 3983157
(3,5-dimethyl-1,2-oxazol-4-yl)methyl (4-nitrophenyl) carbonate
CID 67423101
methyl 5-nitro-2-[(2-pyrrolidin-1-ylphenyl)methylamino]benzoate
CID 55986596
[2-(2-bromo-4-nitroanilino)-2-oxo-1-phenylethyl] 2-(3,5-dimethyl-1,2-oxazol-4-yl)acetate
CID 55367362

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-[(2-chlorophenyl)methylamino]-5-nitrobenzoate?
The IUPAC name of (3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-[(2-chlorophenyl)methylamino]-5-nitrobenzoate (CID 7890357) is (3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-[(2-chlorophenyl)methylamino]-5-nitrobenzoate.
What is the SMILES notation for (3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-[(2-chlorophenyl)methylamino]-5-nitrobenzoate?
The canonical SMILES for (3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-[(2-chlorophenyl)methylamino]-5-nitrobenzoate is Cc1noc(C)c1COC(=O)c1cc([N+](=O)[O-])ccc1NCc1ccccc1Cl.
What is the InChIKey of (3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-[(2-chlorophenyl)methylamino]-5-nitrobenzoate?
The InChIKey is TYBAUKYVLIOCCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O5/c1-12-17(13(2)29-23-12)11-28-20(25)16-9-15(24(26)27)7-8-19(16)22-10-14-5-3-4-6-18(14)21/h3-9,22H,10-11H2,1-2H3.
What are the key properties of (3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-[(2-chlorophenyl)methylamino]-5-nitrobenzoate?
(3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-[(2-chlorophenyl)methylamino]-5-nitrobenzoate has a molecular weight of 415.83 g/mol, XLogP of 4.82, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-[(2-chlorophenyl)methylamino]-5-nitrobenzoate is sourced from PubChem (CID 7890357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).