ethyl 2-[(3-chloro-4-hydroxyphenyl)carbamoylamino]-3-phenylpropanoate;ethyl 2-[(3-fluoro-4-hydroxyphenyl)carbamoylamino]-3-phenylpropanoate

C36H38ClFN4O8 — CID 158489629

IUPACethyl 2-[(3-chloro-4-hydroxyphenyl)carbamoylamino]-3-phenylpropanoate;ethyl 2-[(3-fluoro-4-hydroxyphenyl)carbamoylamino]-3-phenylpropanoate
SMILESCCOC(=O)C(Cc1ccccc1)NC(=O)Nc1ccc(O)c(Cl)c1.CCOC(=O)C(Cc1ccccc1)NC(=O)Nc1ccc(O)c(F)c1
InChIInChI=1S/C18H19ClN2O4.C18H19FN2O4/c2*1-2-25-17(23)15(10-12-6-4-3-5-7-12)21-18(24)20-13-8-9-16(22)14(19)11-13/h2*3-9,11,15,22H,2,10H2,1H3,(H2,20,21,24)
InChIKeyHINPDYAYDVYMMI-UHFFFAOYSA-N
MW709.17 g/mol
LogP6.17
Rot. Bonds12

About ethyl 2-[(3-chloro-4-hydroxyphenyl)carbamoylamino]-3-phenylpropanoate;ethyl 2-[(3-fluoro-4-hydroxyphenyl)carbamoylamino]-3-phenylpropanoate

ethyl 2-[(3-chloro-4-hydroxyphenyl)carbamoylamino]-3-phenylpropanoate;ethyl 2-[(3-fluoro-4-hydroxyphenyl)carbamoylamino]-3-phenylpropanoate (PubChem CID 158489629) has the molecular formula C36H38ClFN4O8 and a molecular weight of 709.17 g/mol. Its IUPAC name is ethyl 2-[(3-chloro-4-hydroxyphenyl)carbamoylamino]-3-phenylpropanoate;ethyl 2-[(3-fluoro-4-hydroxyphenyl)carbamoylamino]-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl 2-[(3-chloro-4-hydroxyphenyl)carbamoylamino]-3-phenylpropanoate;ethyl 2-[(3-fluoro-4-hydroxyphenyl)carbamoylamino]-3-phenylpropanoate
PubChem CID158489629
Molecular FormulaC36H38ClFN4O8
Molecular Weight709.17 g/mol
Exact Mass708.24
IUPAC Nameethyl 2-[(3-chloro-4-hydroxyphenyl)carbamoylamino]-3-phenylpropanoate;ethyl 2-[(3-fluoro-4-hydroxyphenyl)carbamoylamino]-3-phenylpropanoate
SMILESCCOC(=O)C(Cc1ccccc1)NC(=O)Nc1ccc(O)c(Cl)c1.CCOC(=O)C(Cc1ccccc1)NC(=O)Nc1ccc(O)c(F)c1
InChIInChI=1S/C18H19ClN2O4.C18H19FN2O4/c2*1-2-25-17(23)15(10-12-6-4-3-5-7-12)21-18(24)20-13-8-9-16(22)14(19)11-13/h2*3-9,11,15,22H,2,10H2,1H3,(H2,20,21,24)
InChIKeyHINPDYAYDVYMMI-UHFFFAOYSA-N
XLogP6.17
TPSA175.32 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500709.17
LogP ≤ 56.17
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R)-2-[(3,4-dichlorophenyl)carbamoylamino]-3-phenylpropanoate
CID 6588185
2-[(3-chloro-4-fluorophenyl)carbamoylamino]-3-phenylpropanoic acid
CID 4551289
ethyl 2-[(3,4-difluoro-2-hydroxyphenyl)carbamoylamino]-3-phenylpropanoate
CID 69009368
ethyl 2-[(2,4-dihydroxyphenyl)carbamoylamino]-3-phenylpropanoate
CID 69009769
ethyl (2S)-3-phenyl-2-[(3,4,5-trihydroxybenzoyl)amino]propanoate
CID 129232233
2-[(3,5-difluoro-4-hydroxyphenyl)carbamoylamino]-3-phenylpropanoic acid
CID 142875212
ethyl 2-[(2-chlorobenzoyl)amino]-3-phenylpropanoate
CID 43877551
ethyl 2-[[4-(diazenecarbonyl)phenyl]carbamoylamino]-3-phenylpropanoate
CID 141042281
ethyl N-(3-chloro-4-hydroxyphenyl)carbamate
CID 64787909
prop-2-enyl (2R)-2-[(3-chlorophenyl)carbamoylamino]-3-phenylpropanoate
CID 40626177
ethyl (2S)-3-phenyl-2-[(2-sulfanylacetyl)amino]propanoate
CID 25257147
dibenzyl (2R)-2-[(3,4-dichlorophenyl)carbamoylamino]butanedioate
CID 27155333

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3-chloro-4-hydroxyphenyl)carbamoylamino]-3-phenylpropanoate;ethyl 2-[(3-fluoro-4-hydroxyphenyl)carbamoylamino]-3-phenylpropanoate?
The IUPAC name of ethyl 2-[(3-chloro-4-hydroxyphenyl)carbamoylamino]-3-phenylpropanoate;ethyl 2-[(3-fluoro-4-hydroxyphenyl)carbamoylamino]-3-phenylpropanoate (CID 158489629) is ethyl 2-[(3-chloro-4-hydroxyphenyl)carbamoylamino]-3-phenylpropanoate;ethyl 2-[(3-fluoro-4-hydroxyphenyl)carbamoylamino]-3-phenylpropanoate.
What is the SMILES notation for ethyl 2-[(3-chloro-4-hydroxyphenyl)carbamoylamino]-3-phenylpropanoate;ethyl 2-[(3-fluoro-4-hydroxyphenyl)carbamoylamino]-3-phenylpropanoate?
The canonical SMILES for ethyl 2-[(3-chloro-4-hydroxyphenyl)carbamoylamino]-3-phenylpropanoate;ethyl 2-[(3-fluoro-4-hydroxyphenyl)carbamoylamino]-3-phenylpropanoate is CCOC(=O)C(Cc1ccccc1)NC(=O)Nc1ccc(O)c(Cl)c1.CCOC(=O)C(Cc1ccccc1)NC(=O)Nc1ccc(O)c(F)c1.
What is the InChIKey of ethyl 2-[(3-chloro-4-hydroxyphenyl)carbamoylamino]-3-phenylpropanoate;ethyl 2-[(3-fluoro-4-hydroxyphenyl)carbamoylamino]-3-phenylpropanoate?
The InChIKey is HINPDYAYDVYMMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O4.C18H19FN2O4/c2*1-2-25-17(23)15(10-12-6-4-3-5-7-12)21-18(24)20-13-8-9-16(22)14(19)11-13/h2*3-9,11,15,22H,2,10H2,1H3,(H2,20,21,24).
What are the key properties of ethyl 2-[(3-chloro-4-hydroxyphenyl)carbamoylamino]-3-phenylpropanoate;ethyl 2-[(3-fluoro-4-hydroxyphenyl)carbamoylamino]-3-phenylpropanoate?
ethyl 2-[(3-chloro-4-hydroxyphenyl)carbamoylamino]-3-phenylpropanoate;ethyl 2-[(3-fluoro-4-hydroxyphenyl)carbamoylamino]-3-phenylpropanoate has a molecular weight of 709.17 g/mol, XLogP of 6.17, 12 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3-chloro-4-hydroxyphenyl)carbamoylamino]-3-phenylpropanoate;ethyl 2-[(3-fluoro-4-hydroxyphenyl)carbamoylamino]-3-phenylpropanoate is sourced from PubChem (CID 158489629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).