2-chloro-N-(2,6-diethylphenyl)-N-(methoxymethyl)acetamide;2-chloro-6-nitro-3-phenoxyaniline;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone;2-(phosphonomethylamino)acetic acid

C40H48Cl4N5O12P — CID 173260361

IUPAC2-chloro-N-(2,6-diethylphenyl)-N-(methoxymethyl)acetamide;2-chloro-6-nitro-3-phenoxyaniline;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone;2-(phosphonomethylamino)acetic acid
SMILESCC1COc2ccccc2N1C(=O)C(Cl)Cl.CCc1cccc(CC)c1N(COC)C(=O)CCl.Nc1c([N+](=O)[O-])ccc(Oc2ccccc2)c1Cl.O=C(O)CNCP(=O)(O)O
InChIInChI=1S/C14H20ClNO2.C12H9ClN2O3.C11H11Cl2NO2.C3H8NO5P/c1-4-11-7-6-8-12(5-2)14(11)16(10-18-3)13(17)9-15;13-11-10(18-8-4-2-1-3-5-8)7-6-9(12(11)14)15(16)17;1-7-6-16-9-5-3-2-4-8(9)14(7)11(15)10(12)13;5-3(6)1-4-2-10(7,8)9/h6-8H,4-5,9-10H2,1-3H3;1-7H,14H2;2-5,7,10H,6H2,1H3;4H,1-2H2,(H,5,6)(H2,7,8,9)
InChIKeyMKVFYODJCRCKCY-UHFFFAOYSA-N
MW963.63 g/mol
LogP8.01
Rot. Bonds14

About 2-chloro-N-(2,6-diethylphenyl)-N-(methoxymethyl)acetamide;2-chloro-6-nitro-3-phenoxyaniline;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone;2-(phosphonomethylamino)acetic acid

2-chloro-N-(2,6-diethylphenyl)-N-(methoxymethyl)acetamide;2-chloro-6-nitro-3-phenoxyaniline;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone;2-(phosphonomethylamino)acetic acid (PubChem CID 173260361) has the molecular formula C40H48Cl4N5O12P and a molecular weight of 963.63 g/mol. Its IUPAC name is 2-chloro-N-(2,6-diethylphenyl)-N-(methoxymethyl)acetamide;2-chloro-6-nitro-3-phenoxyaniline;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone;2-(phosphonomethylamino)acetic acid.

Molecular Properties

Compound Name2-chloro-N-(2,6-diethylphenyl)-N-(methoxymethyl)acetamide;2-chloro-6-nitro-3-phenoxyaniline;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone;2-(phosphonomethylamino)acetic acid
PubChem CID173260361
Molecular FormulaC40H48Cl4N5O12P
Molecular Weight963.63 g/mol
Exact Mass961.18
IUPAC Name2-chloro-N-(2,6-diethylphenyl)-N-(methoxymethyl)acetamide;2-chloro-6-nitro-3-phenoxyaniline;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone;2-(phosphonomethylamino)acetic acid
SMILESCC1COc2ccccc2N1C(=O)C(Cl)Cl.CCc1cccc(CC)c1N(COC)C(=O)CCl.Nc1c([N+](=O)[O-])ccc(Oc2ccccc2)c1Cl.O=C(O)CNCP(=O)(O)O
InChIInChI=1S/C14H20ClNO2.C12H9ClN2O3.C11H11Cl2NO2.C3H8NO5P/c1-4-11-7-6-8-12(5-2)14(11)16(10-18-3)13(17)9-15;13-11-10(18-8-4-2-1-3-5-8)7-6-9(12(11)14)15(16)17;1-7-6-16-9-5-3-2-4-8(9)14(7)11(15)10(12)13;5-3(6)1-4-2-10(7,8)9/h6-8H,4-5,9-10H2,1-3H3;1-7H,14H2;2-5,7,10H,6H2,1H3;4H,1-2H2,(H,5,6)(H2,7,8,9)
InChIKeyMKVFYODJCRCKCY-UHFFFAOYSA-N
XLogP8.01
TPSA244.33 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500963.63
LogP ≤ 58.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(2,6-diethylphenyl)-N-(methoxymethyl)acetamide;2-chloro-6-nitro-3-phenoxyaniline;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone;2-(phosphonomethylamino)acetic acid?
The IUPAC name of 2-chloro-N-(2,6-diethylphenyl)-N-(methoxymethyl)acetamide;2-chloro-6-nitro-3-phenoxyaniline;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone;2-(phosphonomethylamino)acetic acid (CID 173260361) is 2-chloro-N-(2,6-diethylphenyl)-N-(methoxymethyl)acetamide;2-chloro-6-nitro-3-phenoxyaniline;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone;2-(phosphonomethylamino)acetic acid.
What is the SMILES notation for 2-chloro-N-(2,6-diethylphenyl)-N-(methoxymethyl)acetamide;2-chloro-6-nitro-3-phenoxyaniline;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone;2-(phosphonomethylamino)acetic acid?
The canonical SMILES for 2-chloro-N-(2,6-diethylphenyl)-N-(methoxymethyl)acetamide;2-chloro-6-nitro-3-phenoxyaniline;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone;2-(phosphonomethylamino)acetic acid is CC1COc2ccccc2N1C(=O)C(Cl)Cl.CCc1cccc(CC)c1N(COC)C(=O)CCl.Nc1c([N+](=O)[O-])ccc(Oc2ccccc2)c1Cl.O=C(O)CNCP(=O)(O)O.
What is the InChIKey of 2-chloro-N-(2,6-diethylphenyl)-N-(methoxymethyl)acetamide;2-chloro-6-nitro-3-phenoxyaniline;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone;2-(phosphonomethylamino)acetic acid?
The InChIKey is MKVFYODJCRCKCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO2.C12H9ClN2O3.C11H11Cl2NO2.C3H8NO5P/c1-4-11-7-6-8-12(5-2)14(11)16(10-18-3)13(17)9-15;13-11-10(18-8-4-2-1-3-5-8)7-6-9(12(11)14)15(16)17;1-7-6-16-9-5-3-2-4-8(9)14(7)11(15)10(12)13;5-3(6)1-4-2-10(7,8)9/h6-8H,4-5,9-10H2,1-3H3;1-7H,14H2;2-5,7,10H,6H2,1H3;4H,1-2H2,(H,5,6)(H2,7,8,9).
What are the key properties of 2-chloro-N-(2,6-diethylphenyl)-N-(methoxymethyl)acetamide;2-chloro-6-nitro-3-phenoxyaniline;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone;2-(phosphonomethylamino)acetic acid?
2-chloro-N-(2,6-diethylphenyl)-N-(methoxymethyl)acetamide;2-chloro-6-nitro-3-phenoxyaniline;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone;2-(phosphonomethylamino)acetic acid has a molecular weight of 963.63 g/mol, XLogP of 8.01, 14 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(2,6-diethylphenyl)-N-(methoxymethyl)acetamide;2-chloro-6-nitro-3-phenoxyaniline;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone;2-(phosphonomethylamino)acetic acid is sourced from PubChem (CID 173260361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).