2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;2-chloro-N-(2,6-diethylphenyl)-N-(methoxymethyl)acetamide;N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone

C41H53Cl5F2N7O11PS — CID 173262756

IUPAC2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;2-chloro-N-(2,6-diethylphenyl)-N-(methoxymethyl)acetamide;N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
SMILESCC1COc2ccccc2N1C(=O)C(Cl)Cl.CCc1cccc(CC)c1N(COC)C(=O)CCl.CP(=O)(O)CCC(N)C(=O)O.Cc1nn(-c2cc(NS(C)(=O)=O)c(Cl)cc2Cl)c(=O)n1C(F)F
InChIInChI=1S/C14H20ClNO2.C11H10Cl2F2N4O3S.C11H11Cl2NO2.C5H12NO4P/c1-4-11-7-6-8-12(5-2)14(11)16(10-18-3)13(17)9-15;1-5-16-19(11(20)18(5)10(14)15)9-4-8(17-23(2,21)22)6(12)3-7(9)13;1-7-6-16-9-5-3-2-4-8(9)14(7)11(15)10(12)13;1-11(9,10)3-2-4(6)5(7)8/h6-8H,4-5,9-10H2,1-3H3;3-4,10,17H,1-2H3;2-5,7,10H,6H2,1H3;4H,2-3,6H2,1H3,(H,7,8)(H,9,10)
InChIKeyYREUOAIXZVKZTN-UHFFFAOYSA-N
MW1098.21 g/mol
LogP7.70
Rot. Bonds15

About 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;2-chloro-N-(2,6-diethylphenyl)-N-(methoxymethyl)acetamide;N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone

2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;2-chloro-N-(2,6-diethylphenyl)-N-(methoxymethyl)acetamide;N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone (PubChem CID 173262756) has the molecular formula C41H53Cl5F2N7O11PS and a molecular weight of 1098.21 g/mol. Its IUPAC name is 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;2-chloro-N-(2,6-diethylphenyl)-N-(methoxymethyl)acetamide;N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone.

Molecular Properties

Compound Name2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;2-chloro-N-(2,6-diethylphenyl)-N-(methoxymethyl)acetamide;N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
PubChem CID173262756
Molecular FormulaC41H53Cl5F2N7O11PS
Molecular Weight1098.21 g/mol
Exact Mass1095.17
IUPAC Name2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;2-chloro-N-(2,6-diethylphenyl)-N-(methoxymethyl)acetamide;N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
SMILESCC1COc2ccccc2N1C(=O)C(Cl)Cl.CCc1cccc(CC)c1N(COC)C(=O)CCl.CP(=O)(O)CCC(N)C(=O)O.Cc1nn(-c2cc(NS(C)(=O)=O)c(Cl)cc2Cl)c(=O)n1C(F)F
InChIInChI=1S/C14H20ClNO2.C11H10Cl2F2N4O3S.C11H11Cl2NO2.C5H12NO4P/c1-4-11-7-6-8-12(5-2)14(11)16(10-18-3)13(17)9-15;1-5-16-19(11(20)18(5)10(14)15)9-4-8(17-23(2,21)22)6(12)3-7(9)13;1-7-6-16-9-5-3-2-4-8(9)14(7)11(15)10(12)13;1-11(9,10)3-2-4(6)5(7)8/h6-8H,4-5,9-10H2,1-3H3;3-4,10,17H,1-2H3;2-5,7,10H,6H2,1H3;4H,2-3,6H2,1H3,(H,7,8)(H,9,10)
InChIKeyYREUOAIXZVKZTN-UHFFFAOYSA-N
XLogP7.70
TPSA245.69 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001098.21
LogP ≤ 57.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;2-chloro-N-(2,6-diethylphenyl)-N-(methoxymethyl)acetamide;N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone?
The IUPAC name of 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;2-chloro-N-(2,6-diethylphenyl)-N-(methoxymethyl)acetamide;N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone (CID 173262756) is 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;2-chloro-N-(2,6-diethylphenyl)-N-(methoxymethyl)acetamide;N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone.
What is the SMILES notation for 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;2-chloro-N-(2,6-diethylphenyl)-N-(methoxymethyl)acetamide;N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone?
The canonical SMILES for 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;2-chloro-N-(2,6-diethylphenyl)-N-(methoxymethyl)acetamide;N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone is CC1COc2ccccc2N1C(=O)C(Cl)Cl.CCc1cccc(CC)c1N(COC)C(=O)CCl.CP(=O)(O)CCC(N)C(=O)O.Cc1nn(-c2cc(NS(C)(=O)=O)c(Cl)cc2Cl)c(=O)n1C(F)F.
What is the InChIKey of 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;2-chloro-N-(2,6-diethylphenyl)-N-(methoxymethyl)acetamide;N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone?
The InChIKey is YREUOAIXZVKZTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO2.C11H10Cl2F2N4O3S.C11H11Cl2NO2.C5H12NO4P/c1-4-11-7-6-8-12(5-2)14(11)16(10-18-3)13(17)9-15;1-5-16-19(11(20)18(5)10(14)15)9-4-8(17-23(2,21)22)6(12)3-7(9)13;1-7-6-16-9-5-3-2-4-8(9)14(7)11(15)10(12)13;1-11(9,10)3-2-4(6)5(7)8/h6-8H,4-5,9-10H2,1-3H3;3-4,10,17H,1-2H3;2-5,7,10H,6H2,1H3;4H,2-3,6H2,1H3,(H,7,8)(H,9,10).
What are the key properties of 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;2-chloro-N-(2,6-diethylphenyl)-N-(methoxymethyl)acetamide;N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone?
2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;2-chloro-N-(2,6-diethylphenyl)-N-(methoxymethyl)acetamide;N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone has a molecular weight of 1098.21 g/mol, XLogP of 7.70, 15 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;2-chloro-N-(2,6-diethylphenyl)-N-(methoxymethyl)acetamide;N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone is sourced from PubChem (CID 173262756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).