methyl 2-chloro-5-nitro-4-[(2-phenyloxan-4-yl)amino]benzoate

C19H19ClN2O5 — CID 133474056

IUPACmethyl 2-chloro-5-nitro-4-[(2-phenyloxan-4-yl)amino]benzoate
SMILESCOC(=O)c1cc([N+](=O)[O-])c(NC2CCOC(c3ccccc3)C2)cc1Cl
InChIInChI=1S/C19H19ClN2O5/c1-26-19(23)14-10-17(22(24)25)16(11-15(14)20)21-13-7-8-27-18(9-13)12-5-3-2-4-6-12/h2-6,10-11,13,18,21H,7-9H2,1H3
InChIKeyRCKVCKPLQLXWRX-UHFFFAOYSA-N
MW390.82 g/mol
LogP4.37
Rot. Bonds5

About methyl 2-chloro-5-nitro-4-[(2-phenyloxan-4-yl)amino]benzoate

methyl 2-chloro-5-nitro-4-[(2-phenyloxan-4-yl)amino]benzoate (PubChem CID 133474056) has the molecular formula C19H19ClN2O5 and a molecular weight of 390.82 g/mol. Its IUPAC name is methyl 2-chloro-5-nitro-4-[(2-phenyloxan-4-yl)amino]benzoate.

Molecular Properties

Compound Namemethyl 2-chloro-5-nitro-4-[(2-phenyloxan-4-yl)amino]benzoate
PubChem CID133474056
Molecular FormulaC19H19ClN2O5
Molecular Weight390.82 g/mol
Exact Mass390.10
IUPAC Namemethyl 2-chloro-5-nitro-4-[(2-phenyloxan-4-yl)amino]benzoate
SMILESCOC(=O)c1cc([N+](=O)[O-])c(NC2CCOC(c3ccccc3)C2)cc1Cl
InChIInChI=1S/C19H19ClN2O5/c1-26-19(23)14-10-17(22(24)25)16(11-15(14)20)21-13-7-8-27-18(9-13)12-5-3-2-4-6-12/h2-6,10-11,13,18,21H,7-9H2,1H3
InChIKeyRCKVCKPLQLXWRX-UHFFFAOYSA-N
XLogP4.37
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.82
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

N-(4-methyl-2-nitrophenyl)-2-phenyloxan-4-amine
CID 133473991
N-(3-methoxy-4-nitrophenyl)-2-phenyloxan-4-amine
CID 133474059
methyl 2-chloro-4-[[1-(3-chloro-2-pyridinyl)pyrrolidin-3-yl]amino]-5-nitrobenzoate
CID 133369032
methyl 4-[(1-tert-butyl-5-oxopyrrolidin-3-yl)amino]-2-chloro-5-nitrobenzoate
CID 133368534
methyl 2-chloro-4-[[1-(cyclohexanecarbonyl)pyrrolidin-3-yl]amino]-5-nitrobenzoate
CID 133369236
N-[3-(difluoromethoxy)-4-nitrophenyl]-2-phenyloxan-4-amine
CID 133474039
methyl 6-bromo-4-[(2-phenyloxan-4-yl)amino]quinoline-2-carboxylate
CID 133474199
methyl 2-chloro-4-[4-(2-fluoroanilino)piperidin-1-yl]-5-nitrobenzoate
CID 133394504
4-amino-3-nitro-N-(2-phenyloxan-4-yl)benzamide
CID 154862046
2-amino-5-nitro-N-[(2R,4R)-2-phenyloxan-4-yl]benzamide
CID 99829011
methyl 2-chloro-4-[2-(2-methylphenyl)morpholin-4-yl]-5-nitrobenzoate
CID 133394494
methyl 2-chloro-5-nitro-4-[(1-phenyltriazol-4-yl)methylamino]benzoate
CID 133368912

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-5-nitro-4-[(2-phenyloxan-4-yl)amino]benzoate?
The IUPAC name of methyl 2-chloro-5-nitro-4-[(2-phenyloxan-4-yl)amino]benzoate (CID 133474056) is methyl 2-chloro-5-nitro-4-[(2-phenyloxan-4-yl)amino]benzoate.
What is the SMILES notation for methyl 2-chloro-5-nitro-4-[(2-phenyloxan-4-yl)amino]benzoate?
The canonical SMILES for methyl 2-chloro-5-nitro-4-[(2-phenyloxan-4-yl)amino]benzoate is COC(=O)c1cc([N+](=O)[O-])c(NC2CCOC(c3ccccc3)C2)cc1Cl.
What is the InChIKey of methyl 2-chloro-5-nitro-4-[(2-phenyloxan-4-yl)amino]benzoate?
The InChIKey is RCKVCKPLQLXWRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2O5/c1-26-19(23)14-10-17(22(24)25)16(11-15(14)20)21-13-7-8-27-18(9-13)12-5-3-2-4-6-12/h2-6,10-11,13,18,21H,7-9H2,1H3.
What are the key properties of methyl 2-chloro-5-nitro-4-[(2-phenyloxan-4-yl)amino]benzoate?
methyl 2-chloro-5-nitro-4-[(2-phenyloxan-4-yl)amino]benzoate has a molecular weight of 390.82 g/mol, XLogP of 4.37, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-5-nitro-4-[(2-phenyloxan-4-yl)amino]benzoate is sourced from PubChem (CID 133474056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).