ethyl 4-(4-amino-2,5-dichlorophenyl)-3,4-dihydroxybutanoate

C12H15Cl2NO4 — CID 171897457

IUPACethyl 4-(4-amino-2,5-dichlorophenyl)-3,4-dihydroxybutanoate
SMILESCCOC(=O)CC(O)C(O)c1cc(Cl)c(N)cc1Cl
InChIInChI=1S/C12H15Cl2NO4/c1-2-19-11(17)5-10(16)12(18)6-3-8(14)9(15)4-7(6)13/h3-4,10,12,16,18H,2,5,15H2,1H3
InChIKeyHJXNXRIQEWJRFK-UHFFFAOYSA-N
MW308.16 g/mol
LogP1.92
Rot. Bonds5

About ethyl 4-(4-amino-2,5-dichlorophenyl)-3,4-dihydroxybutanoate

ethyl 4-(4-amino-2,5-dichlorophenyl)-3,4-dihydroxybutanoate (PubChem CID 171897457) has the molecular formula C12H15Cl2NO4 and a molecular weight of 308.16 g/mol. Its IUPAC name is ethyl 4-(4-amino-2,5-dichlorophenyl)-3,4-dihydroxybutanoate.

Molecular Properties

Compound Nameethyl 4-(4-amino-2,5-dichlorophenyl)-3,4-dihydroxybutanoate
PubChem CID171897457
Molecular FormulaC12H15Cl2NO4
Molecular Weight308.16 g/mol
Exact Mass307.04
IUPAC Nameethyl 4-(4-amino-2,5-dichlorophenyl)-3,4-dihydroxybutanoate
SMILESCCOC(=O)CC(O)C(O)c1cc(Cl)c(N)cc1Cl
InChIInChI=1S/C12H15Cl2NO4/c1-2-19-11(17)5-10(16)12(18)6-3-8(14)9(15)4-7(6)13/h3-4,10,12,16,18H,2,5,15H2,1H3
InChIKeyHJXNXRIQEWJRFK-UHFFFAOYSA-N
XLogP1.92
TPSA92.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.16
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(4-amino-2-chloro-5-methoxyphenyl)-3,4-dihydroxybutanoate
CID 171897865
ethyl 4-(2-amino-5-tert-butylphenyl)-3,4-dihydroxybutanoate
CID 171898039
ethyl 4-(4-chloro-2-fluoro-5-methylphenyl)-3,4-dihydroxybutanoate
CID 171897230
ethyl 4-[2-chloro-4-(trifluoromethyl)phenyl]-3,4-dihydroxybutanoate
CID 171898528
ethyl 4-(2-amino-5-chloro-3-pyridinyl)-3,4-dihydroxybutanoate
CID 171897021
ethyl 4-(3-chloro-4-pyridinyl)-3,4-dihydroxybutanoate
CID 171896863
1-(4-amino-2,5-dichlorophenyl)-4-chlorobutane-1,2-diol
CID 171893875
2-[4-chloro-2-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)phenyl]acetic acid
CID 171897925
ethyl 4-(5-amino-6-chloro-3-pyridinyl)-3,4-dihydroxybutanoate
CID 171897024
5-amino-2-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)benzoic acid
CID 171897848
methyl 4-(2-amino-5-chlorophenyl)-3,4-dihydroxybutanoate
CID 171895291
tert-butyl N-[4-(4-amino-2,5-dichlorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171884916

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-amino-2,5-dichlorophenyl)-3,4-dihydroxybutanoate?
The IUPAC name of ethyl 4-(4-amino-2,5-dichlorophenyl)-3,4-dihydroxybutanoate (CID 171897457) is ethyl 4-(4-amino-2,5-dichlorophenyl)-3,4-dihydroxybutanoate.
What is the SMILES notation for ethyl 4-(4-amino-2,5-dichlorophenyl)-3,4-dihydroxybutanoate?
The canonical SMILES for ethyl 4-(4-amino-2,5-dichlorophenyl)-3,4-dihydroxybutanoate is CCOC(=O)CC(O)C(O)c1cc(Cl)c(N)cc1Cl.
What is the InChIKey of ethyl 4-(4-amino-2,5-dichlorophenyl)-3,4-dihydroxybutanoate?
The InChIKey is HJXNXRIQEWJRFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Cl2NO4/c1-2-19-11(17)5-10(16)12(18)6-3-8(14)9(15)4-7(6)13/h3-4,10,12,16,18H,2,5,15H2,1H3.
What are the key properties of ethyl 4-(4-amino-2,5-dichlorophenyl)-3,4-dihydroxybutanoate?
ethyl 4-(4-amino-2,5-dichlorophenyl)-3,4-dihydroxybutanoate has a molecular weight of 308.16 g/mol, XLogP of 1.92, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-amino-2,5-dichlorophenyl)-3,4-dihydroxybutanoate is sourced from PubChem (CID 171897457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).