ethyl 3-[(3,5-dichloro-4-hydroxyphenyl)carbamoylamino]propanoate

C12H14Cl2N2O4 — CID 69010613

IUPACethyl 3-[(3,5-dichloro-4-hydroxyphenyl)carbamoylamino]propanoate
SMILESCCOC(=O)CCNC(=O)Nc1cc(Cl)c(O)c(Cl)c1
InChIInChI=1S/C12H14Cl2N2O4/c1-2-20-10(17)3-4-15-12(19)16-7-5-8(13)11(18)9(14)6-7/h5-6,18H,2-4H2,1H3,(H2,15,16,19)
InChIKeyLXAAQFIGEZMTKA-UHFFFAOYSA-N
MW321.16 g/mol
LogP2.77
Rot. Bonds5

About ethyl 3-[(3,5-dichloro-4-hydroxyphenyl)carbamoylamino]propanoate

ethyl 3-[(3,5-dichloro-4-hydroxyphenyl)carbamoylamino]propanoate (PubChem CID 69010613) has the molecular formula C12H14Cl2N2O4 and a molecular weight of 321.16 g/mol. Its IUPAC name is ethyl 3-[(3,5-dichloro-4-hydroxyphenyl)carbamoylamino]propanoate.

Molecular Properties

Compound Nameethyl 3-[(3,5-dichloro-4-hydroxyphenyl)carbamoylamino]propanoate
PubChem CID69010613
Molecular FormulaC12H14Cl2N2O4
Molecular Weight321.16 g/mol
Exact Mass320.03
IUPAC Nameethyl 3-[(3,5-dichloro-4-hydroxyphenyl)carbamoylamino]propanoate
SMILESCCOC(=O)CCNC(=O)Nc1cc(Cl)c(O)c(Cl)c1
InChIInChI=1S/C12H14Cl2N2O4/c1-2-20-10(17)3-4-15-12(19)16-7-5-8(13)11(18)9(14)6-7/h5-6,18H,2-4H2,1H3,(H2,15,16,19)
InChIKeyLXAAQFIGEZMTKA-UHFFFAOYSA-N
XLogP2.77
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.16
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-3-(3,5-dichloro-4-hydroxyphenyl)urea
CID 82884668
ethyl 3-[(5-chloro-2-hydroxyphenyl)carbamoylamino]propanoate
CID 10334217
methyl 3-[(3,4-dichlorophenyl)carbamoylamino]propanoate
CID 3810392
ethyl 3-[(2-hydroxy-4-methylphenyl)carbamoylamino]propanoate
CID 10468107
1-(3,5-dichloro-4-hydroxyphenyl)-3-(2,2,2-trifluoroethyl)urea
CID 113457028
ethyl 3-[(6-methoxy-3-pyridinyl)carbamoylamino]propanoate
CID 3247497
1-(3,5-dichloro-4-methylphenyl)-3-(2-methoxyethyl)urea
CID 60591458
ethyl 3-[(3,5-dichlorobenzoyl)amino]propanoate
CID 47437680
ethyl 3-[2-(4-chlorophenyl)ethylcarbamoylamino]propanoate
CID 108892013
1-(3-chloro-4-methylphenyl)-3-(3-oxobutyl)urea
CID 108894961
1-butyl-3-[3-chloro-4-hydroxy-5-(1-hydroxyethyl)phenyl]urea
CID 174580390
2-chloro-5-[(3-methoxy-3-oxopropyl)carbamoylamino]benzoic acid
CID 61301290

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(3,5-dichloro-4-hydroxyphenyl)carbamoylamino]propanoate?
The IUPAC name of ethyl 3-[(3,5-dichloro-4-hydroxyphenyl)carbamoylamino]propanoate (CID 69010613) is ethyl 3-[(3,5-dichloro-4-hydroxyphenyl)carbamoylamino]propanoate.
What is the SMILES notation for ethyl 3-[(3,5-dichloro-4-hydroxyphenyl)carbamoylamino]propanoate?
The canonical SMILES for ethyl 3-[(3,5-dichloro-4-hydroxyphenyl)carbamoylamino]propanoate is CCOC(=O)CCNC(=O)Nc1cc(Cl)c(O)c(Cl)c1.
What is the InChIKey of ethyl 3-[(3,5-dichloro-4-hydroxyphenyl)carbamoylamino]propanoate?
The InChIKey is LXAAQFIGEZMTKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl2N2O4/c1-2-20-10(17)3-4-15-12(19)16-7-5-8(13)11(18)9(14)6-7/h5-6,18H,2-4H2,1H3,(H2,15,16,19).
What are the key properties of ethyl 3-[(3,5-dichloro-4-hydroxyphenyl)carbamoylamino]propanoate?
ethyl 3-[(3,5-dichloro-4-hydroxyphenyl)carbamoylamino]propanoate has a molecular weight of 321.16 g/mol, XLogP of 2.77, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(3,5-dichloro-4-hydroxyphenyl)carbamoylamino]propanoate is sourced from PubChem (CID 69010613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).