2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;3,5-dibromo-4-hydroxybenzonitrile;methyl 5-(2,4-dichlorophenoxy)-2-nitrobenzoate

C26H24Br2Cl2N3O10P — CID 70136447

IUPAC2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;3,5-dibromo-4-hydroxybenzonitrile;methyl 5-(2,4-dichlorophenoxy)-2-nitrobenzoate
SMILESCOC(=O)c1cc(Oc2ccc(Cl)cc2Cl)ccc1[N+](=O)[O-].CP(=O)(O)CCC(N)C(=O)O.N#Cc1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C14H9Cl2NO5.C7H3Br2NO.C5H12NO4P/c1-21-14(18)10-7-9(3-4-12(10)17(19)20)22-13-5-2-8(15)6-11(13)16;8-5-1-4(3-10)2-6(9)7(5)11;1-11(9,10)3-2-4(6)5(7)8/h2-7H,1H3;1-2,11H;4H,2-3,6H2,1H3,(H,7,8)(H,9,10)
InChIKeyVVVJXSGAPCYFJV-UHFFFAOYSA-N
MW800.18 g/mol
LogP6.96
Rot. Bonds8

About 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;3,5-dibromo-4-hydroxybenzonitrile;methyl 5-(2,4-dichlorophenoxy)-2-nitrobenzoate

2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;3,5-dibromo-4-hydroxybenzonitrile;methyl 5-(2,4-dichlorophenoxy)-2-nitrobenzoate (PubChem CID 70136447) has the molecular formula C26H24Br2Cl2N3O10P and a molecular weight of 800.18 g/mol. Its IUPAC name is 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;3,5-dibromo-4-hydroxybenzonitrile;methyl 5-(2,4-dichlorophenoxy)-2-nitrobenzoate.

Molecular Properties

Compound Name2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;3,5-dibromo-4-hydroxybenzonitrile;methyl 5-(2,4-dichlorophenoxy)-2-nitrobenzoate
PubChem CID70136447
Molecular FormulaC26H24Br2Cl2N3O10P
Molecular Weight800.18 g/mol
Exact Mass796.89
IUPAC Name2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;3,5-dibromo-4-hydroxybenzonitrile;methyl 5-(2,4-dichlorophenoxy)-2-nitrobenzoate
SMILESCOC(=O)c1cc(Oc2ccc(Cl)cc2Cl)ccc1[N+](=O)[O-].CP(=O)(O)CCC(N)C(=O)O.N#Cc1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C14H9Cl2NO5.C7H3Br2NO.C5H12NO4P/c1-21-14(18)10-7-9(3-4-12(10)17(19)20)22-13-5-2-8(15)6-11(13)16;8-5-1-4(3-10)2-6(9)7(5)11;1-11(9,10)3-2-4(6)5(7)8/h2-7H,1H3;1-2,11H;4H,2-3,6H2,1H3,(H,7,8)(H,9,10)
InChIKeyVVVJXSGAPCYFJV-UHFFFAOYSA-N
XLogP6.96
TPSA223.31 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500800.18
LogP ≤ 56.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;3,5-dibromo-4-hydroxybenzonitrile;methyl 5-(2,4-dichlorophenoxy)-2-nitrobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,5-dibromo-4-hydroxybenzonitrile;methyl 5-(2,4-dichlorophenoxy)-2-nitrobenzoate
CID 67406853
2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;2,2-dichloro-N,N-bis(prop-2-enyl)acetamide;methyl 5-(2,4-dichlorophenoxy)-2-nitrobenzoate
CID 173262753
(carboxymethylamino)methyl-hydroxyphosphinate;3,5-dibromo-4-hydroxybenzonitrile;(2-ethoxy-2-oxoethyl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate;trimethylsulfanium
CID 173261674
(carboxymethylamino)methyl-hydroxyphosphinate;5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid;3,5-dibromo-4-hydroxybenzonitrile;trimethylsulfanium
CID 173262533
octyl 5-(2,4-dichlorophenoxy)-2-nitrobenzoate
CID 21486095
5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid;4-hydroxy-3,5-diiodobenzonitrile
CID 70135487
5-(2,4-dichlorophenoxy)-N-(1-dimethoxyphosphorylethyl)-2-nitroaniline
CID 88685260
[3-(methoxycarbonylamino)phenyl] N-(3-methylphenyl)carbamate;methyl 5-(2,4-dichlorophenoxy)-2-nitrobenzoate
CID 70137571
N-chloro-5-(2,4-dichlorophenoxy)-2-nitroaniline
CID 174878979
methyl 5-(2-fluoro-4-nitrophenoxy)-2-nitrobenzoate
CID 133302543
3-chloro-4-(3-fluoro-4-nitrophenoxy)benzonitrile
CID 63088716
methyl 5-(2,4-dichlorophenoxy)-2-methylbenzoate
CID 20648456

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;3,5-dibromo-4-hydroxybenzonitrile;methyl 5-(2,4-dichlorophenoxy)-2-nitrobenzoate?
The IUPAC name of 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;3,5-dibromo-4-hydroxybenzonitrile;methyl 5-(2,4-dichlorophenoxy)-2-nitrobenzoate (CID 70136447) is 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;3,5-dibromo-4-hydroxybenzonitrile;methyl 5-(2,4-dichlorophenoxy)-2-nitrobenzoate.
What is the SMILES notation for 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;3,5-dibromo-4-hydroxybenzonitrile;methyl 5-(2,4-dichlorophenoxy)-2-nitrobenzoate?
The canonical SMILES for 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;3,5-dibromo-4-hydroxybenzonitrile;methyl 5-(2,4-dichlorophenoxy)-2-nitrobenzoate is COC(=O)c1cc(Oc2ccc(Cl)cc2Cl)ccc1[N+](=O)[O-].CP(=O)(O)CCC(N)C(=O)O.N#Cc1cc(Br)c(O)c(Br)c1.
What is the InChIKey of 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;3,5-dibromo-4-hydroxybenzonitrile;methyl 5-(2,4-dichlorophenoxy)-2-nitrobenzoate?
The InChIKey is VVVJXSGAPCYFJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Cl2NO5.C7H3Br2NO.C5H12NO4P/c1-21-14(18)10-7-9(3-4-12(10)17(19)20)22-13-5-2-8(15)6-11(13)16;8-5-1-4(3-10)2-6(9)7(5)11;1-11(9,10)3-2-4(6)5(7)8/h2-7H,1H3;1-2,11H;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;3,5-dibromo-4-hydroxybenzonitrile;methyl 5-(2,4-dichlorophenoxy)-2-nitrobenzoate?
2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;3,5-dibromo-4-hydroxybenzonitrile;methyl 5-(2,4-dichlorophenoxy)-2-nitrobenzoate has a molecular weight of 800.18 g/mol, XLogP of 6.96, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;3,5-dibromo-4-hydroxybenzonitrile;methyl 5-(2,4-dichlorophenoxy)-2-nitrobenzoate is sourced from PubChem (CID 70136447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).