methyl 2-[[4-(3,4-dichloroanilino)-3-nitrobenzoyl]amino]-1,3-benzoxazole-5-carboxylate

C22H14Cl2N4O6 — CID 162395207

IUPACmethyl 2-[[4-(3,4-dichloroanilino)-3-nitrobenzoyl]amino]-1,3-benzoxazole-5-carboxylate
SMILESCOC(=O)c1ccc2oc(NC(=O)c3ccc(Nc4ccc(Cl)c(Cl)c4)c([N+](=O)[O-])c3)nc2c1
InChIInChI=1S/C22H14Cl2N4O6/c1-33-21(30)12-3-7-19-17(8-12)26-22(34-19)27-20(29)11-2-6-16(18(9-11)28(31)32)25-13-4-5-14(23)15(24)10-13/h2-10,25H,1H3,(H,26,27,29)
InChIKeyDYWBAOKYFKXFBI-UHFFFAOYSA-N
MW501.28 g/mol
LogP5.83
Rot. Bonds6

About methyl 2-[[4-(3,4-dichloroanilino)-3-nitrobenzoyl]amino]-1,3-benzoxazole-5-carboxylate

methyl 2-[[4-(3,4-dichloroanilino)-3-nitrobenzoyl]amino]-1,3-benzoxazole-5-carboxylate (PubChem CID 162395207) has the molecular formula C22H14Cl2N4O6 and a molecular weight of 501.28 g/mol. Its IUPAC name is methyl 2-[[4-(3,4-dichloroanilino)-3-nitrobenzoyl]amino]-1,3-benzoxazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[4-(3,4-dichloroanilino)-3-nitrobenzoyl]amino]-1,3-benzoxazole-5-carboxylate
PubChem CID162395207
Molecular FormulaC22H14Cl2N4O6
Molecular Weight501.28 g/mol
Exact Mass500.03
IUPAC Namemethyl 2-[[4-(3,4-dichloroanilino)-3-nitrobenzoyl]amino]-1,3-benzoxazole-5-carboxylate
SMILESCOC(=O)c1ccc2oc(NC(=O)c3ccc(Nc4ccc(Cl)c(Cl)c4)c([N+](=O)[O-])c3)nc2c1
InChIInChI=1S/C22H14Cl2N4O6/c1-33-21(30)12-3-7-19-17(8-12)26-22(34-19)27-20(29)11-2-6-16(18(9-11)28(31)32)25-13-4-5-14(23)15(24)10-13/h2-10,25H,1H3,(H,26,27,29)
InChIKeyDYWBAOKYFKXFBI-UHFFFAOYSA-N
XLogP5.83
TPSA136.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.28
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

methyl 4-(4-acetyl-2-nitroanilino)benzoate
CID 100567092
methyl 3-[(4-chloro-3-nitrobenzoyl)amino]-4-methylbenzoate
CID 1122289
methyl 2-(tert-butylamino)-1,3-benzoxazole-5-carboxylate
CID 71657876
CID 89007903
CID 89007903
4-chloro-N-[3-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]-3-nitrobenzamide
CID 3970045
N-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-4-methoxy-3-nitrobenzamide
CID 1101614
methyl 4-[(4-chloro-3,5-dinitrobenzoyl)amino]benzoate
CID 4633777
N-[2-(2,3-dichlorophenyl)-1,3-benzoxazol-5-yl]-4-methoxy-3-nitrobenzamide
CID 1215762
4-chloro-N-[2-chloro-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-3-nitrobenzamide
CID 2286305
4-anilino-N-(5-chloro-2,4-dimethoxyphenyl)-3-nitrobenzamide
CID 24570934
4-chloro-N-[4-[(4-chloro-3-nitrobenzoyl)amino]phenyl]-3-nitrobenzamide
CID 3385281
N-(2-tert-butyl-1,3-benzoxazol-5-yl)-4-methoxy-3-nitrobenzamide
CID 55620071

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-(3,4-dichloroanilino)-3-nitrobenzoyl]amino]-1,3-benzoxazole-5-carboxylate?
The IUPAC name of methyl 2-[[4-(3,4-dichloroanilino)-3-nitrobenzoyl]amino]-1,3-benzoxazole-5-carboxylate (CID 162395207) is methyl 2-[[4-(3,4-dichloroanilino)-3-nitrobenzoyl]amino]-1,3-benzoxazole-5-carboxylate.
What is the SMILES notation for methyl 2-[[4-(3,4-dichloroanilino)-3-nitrobenzoyl]amino]-1,3-benzoxazole-5-carboxylate?
The canonical SMILES for methyl 2-[[4-(3,4-dichloroanilino)-3-nitrobenzoyl]amino]-1,3-benzoxazole-5-carboxylate is COC(=O)c1ccc2oc(NC(=O)c3ccc(Nc4ccc(Cl)c(Cl)c4)c([N+](=O)[O-])c3)nc2c1.
What is the InChIKey of methyl 2-[[4-(3,4-dichloroanilino)-3-nitrobenzoyl]amino]-1,3-benzoxazole-5-carboxylate?
The InChIKey is DYWBAOKYFKXFBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14Cl2N4O6/c1-33-21(30)12-3-7-19-17(8-12)26-22(34-19)27-20(29)11-2-6-16(18(9-11)28(31)32)25-13-4-5-14(23)15(24)10-13/h2-10,25H,1H3,(H,26,27,29).
What are the key properties of methyl 2-[[4-(3,4-dichloroanilino)-3-nitrobenzoyl]amino]-1,3-benzoxazole-5-carboxylate?
methyl 2-[[4-(3,4-dichloroanilino)-3-nitrobenzoyl]amino]-1,3-benzoxazole-5-carboxylate has a molecular weight of 501.28 g/mol, XLogP of 5.83, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-(3,4-dichloroanilino)-3-nitrobenzoyl]amino]-1,3-benzoxazole-5-carboxylate is sourced from PubChem (CID 162395207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).