methane;methyl 4-carbonochloridoylbenzoate;2-phenoxyaniline

C22H22ClNO4 — CID 158839752

IUPACmethane;methyl 4-carbonochloridoylbenzoate;2-phenoxyaniline
SMILESC.COC(=O)c1ccc(C(=O)Cl)cc1.Nc1ccccc1Oc1ccccc1
InChIInChI=1S/C12H11NO.C9H7ClO3.CH4/c13-11-8-4-5-9-12(11)14-10-6-2-1-3-7-10;1-13-9(12)7-4-2-6(3-5-7)8(10)11;/h1-9H,13H2;2-5H,1H3;1H4
InChIKeyIYBXJMDRIPSJOY-UHFFFAOYSA-N
MW399.87 g/mol
LogP5.55
Rot. Bonds4

About methane;methyl 4-carbonochloridoylbenzoate;2-phenoxyaniline

methane;methyl 4-carbonochloridoylbenzoate;2-phenoxyaniline (PubChem CID 158839752) has the molecular formula C22H22ClNO4 and a molecular weight of 399.87 g/mol. Its IUPAC name is methane;methyl 4-carbonochloridoylbenzoate;2-phenoxyaniline.

Molecular Properties

Compound Namemethane;methyl 4-carbonochloridoylbenzoate;2-phenoxyaniline
PubChem CID158839752
Molecular FormulaC22H22ClNO4
Molecular Weight399.87 g/mol
Exact Mass399.12
IUPAC Namemethane;methyl 4-carbonochloridoylbenzoate;2-phenoxyaniline
SMILESC.COC(=O)c1ccc(C(=O)Cl)cc1.Nc1ccccc1Oc1ccccc1
InChIInChI=1S/C12H11NO.C9H7ClO3.CH4/c13-11-8-4-5-9-12(11)14-10-6-2-1-3-7-10;1-13-9(12)7-4-2-6(3-5-7)8(10)11;/h1-9H,13H2;2-5H,1H3;1H4
InChIKeyIYBXJMDRIPSJOY-UHFFFAOYSA-N
XLogP5.55
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.87
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(4-methoxycarbonylphenyl) 4-phenoxybenzoate
CID 2677999
dimethyl 2-phenoxybenzene-1,4-dicarboxylate
CID 23436153
methyl 4-methyl-3-phenoxybenzoate
CID 15210812
anisole;methyl 4-methoxybenzoate
CID 158093995
methyl 4-(2-tert-butylphenoxy)benzoate
CID 91084435
methyl 4-[2-cyano-3-(4-methoxycarbonylphenoxy)phenoxy]benzoate
CID 167528549
methyl 4-(4-phenylphenoxy)benzoate
CID 15230373
1-(3-amino-4-phenoxyphenyl)ethanone
CID 82128259
N-[4-(2-aminophenoxy)phenyl]acetamide
CID 101461419
4-amino-N-methyl-3-phenoxybenzamide
CID 63357107
methyl 4-amino-3-(4-methylphenoxy)benzoate
CID 79017162
methyl 3-amino-4-(2-phenoxyethoxy)benzoate
CID 61305621

Frequently Asked Questions

What is the IUPAC name of methane;methyl 4-carbonochloridoylbenzoate;2-phenoxyaniline?
The IUPAC name of methane;methyl 4-carbonochloridoylbenzoate;2-phenoxyaniline (CID 158839752) is methane;methyl 4-carbonochloridoylbenzoate;2-phenoxyaniline.
What is the SMILES notation for methane;methyl 4-carbonochloridoylbenzoate;2-phenoxyaniline?
The canonical SMILES for methane;methyl 4-carbonochloridoylbenzoate;2-phenoxyaniline is C.COC(=O)c1ccc(C(=O)Cl)cc1.Nc1ccccc1Oc1ccccc1.
What is the InChIKey of methane;methyl 4-carbonochloridoylbenzoate;2-phenoxyaniline?
The InChIKey is IYBXJMDRIPSJOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO.C9H7ClO3.CH4/c13-11-8-4-5-9-12(11)14-10-6-2-1-3-7-10;1-13-9(12)7-4-2-6(3-5-7)8(10)11;/h1-9H,13H2;2-5H,1H3;1H4.
What are the key properties of methane;methyl 4-carbonochloridoylbenzoate;2-phenoxyaniline?
methane;methyl 4-carbonochloridoylbenzoate;2-phenoxyaniline has a molecular weight of 399.87 g/mol, XLogP of 5.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methane;methyl 4-carbonochloridoylbenzoate;2-phenoxyaniline is sourced from PubChem (CID 158839752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).