ethyl 3-carbamoyl-2-chloro-4-(2-hydroxypropyl)benzoate

C13H16ClNO4 — CID 69349481

IUPACethyl 3-carbamoyl-2-chloro-4-(2-hydroxypropyl)benzoate
SMILESCCOC(=O)c1ccc(CC(C)O)c(C(N)=O)c1Cl
InChIInChI=1S/C13H16ClNO4/c1-3-19-13(18)9-5-4-8(6-7(2)16)10(11(9)14)12(15)17/h4-5,7,16H,3,6H2,1-2H3,(H2,15,17)
InChIKeyNLHXEVUEPAXQSF-UHFFFAOYSA-N
MW285.73 g/mol
LogP1.54
Rot. Bonds5

About ethyl 3-carbamoyl-2-chloro-4-(2-hydroxypropyl)benzoate

ethyl 3-carbamoyl-2-chloro-4-(2-hydroxypropyl)benzoate (PubChem CID 69349481) has the molecular formula C13H16ClNO4 and a molecular weight of 285.73 g/mol. Its IUPAC name is ethyl 3-carbamoyl-2-chloro-4-(2-hydroxypropyl)benzoate.

Molecular Properties

Compound Nameethyl 3-carbamoyl-2-chloro-4-(2-hydroxypropyl)benzoate
PubChem CID69349481
Molecular FormulaC13H16ClNO4
Molecular Weight285.73 g/mol
Exact Mass285.08
IUPAC Nameethyl 3-carbamoyl-2-chloro-4-(2-hydroxypropyl)benzoate
SMILESCCOC(=O)c1ccc(CC(C)O)c(C(N)=O)c1Cl
InChIInChI=1S/C13H16ClNO4/c1-3-19-13(18)9-5-4-8(6-7(2)16)10(11(9)14)12(15)17/h4-5,7,16H,3,6H2,1-2H3,(H2,15,17)
InChIKeyNLHXEVUEPAXQSF-UHFFFAOYSA-N
XLogP1.54
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.73
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-(2-hydroxypropyl)-2-(2-methylpropyl)benzoate
CID 91468051
ethyl 4-bromo-2,3-dichlorobenzoate
CID 163198210
ethyl 4-benzyl-2,3-dichlorobenzoate
CID 70381316
ethyl 4-amino-3-bromo-2-chlorobenzoate
CID 171016631
ethyl 2-chloro-4-methoxy-3-methylbenzoate
CID 164892224
ethyl 3-amino-4-bromo-2-chlorobenzoate
CID 171016259
ethyl 2,3-dichloro-4-cyanobenzoate
CID 134651473
ethyl 3-amino-2-chloro-4-methoxybenzoate
CID 166071385
diethyl 4-chlorobenzene-1,2-dicarboxylate
CID 14910056
4-(2-hydroxypropoxycarbonyl)-3-(2-hydroxypropyl)benzoic acid
CID 67630711
ethyl 2-chloro-4-propan-2-yloxybenzoate
CID 82551782
ethyl 2-chloro-3-(3-chloropropanoyl)benzoate
CID 134643144

Frequently Asked Questions

What is the IUPAC name of ethyl 3-carbamoyl-2-chloro-4-(2-hydroxypropyl)benzoate?
The IUPAC name of ethyl 3-carbamoyl-2-chloro-4-(2-hydroxypropyl)benzoate (CID 69349481) is ethyl 3-carbamoyl-2-chloro-4-(2-hydroxypropyl)benzoate.
What is the SMILES notation for ethyl 3-carbamoyl-2-chloro-4-(2-hydroxypropyl)benzoate?
The canonical SMILES for ethyl 3-carbamoyl-2-chloro-4-(2-hydroxypropyl)benzoate is CCOC(=O)c1ccc(CC(C)O)c(C(N)=O)c1Cl.
What is the InChIKey of ethyl 3-carbamoyl-2-chloro-4-(2-hydroxypropyl)benzoate?
The InChIKey is NLHXEVUEPAXQSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO4/c1-3-19-13(18)9-5-4-8(6-7(2)16)10(11(9)14)12(15)17/h4-5,7,16H,3,6H2,1-2H3,(H2,15,17).
What are the key properties of ethyl 3-carbamoyl-2-chloro-4-(2-hydroxypropyl)benzoate?
ethyl 3-carbamoyl-2-chloro-4-(2-hydroxypropyl)benzoate has a molecular weight of 285.73 g/mol, XLogP of 1.54, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-carbamoyl-2-chloro-4-(2-hydroxypropyl)benzoate is sourced from PubChem (CID 69349481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).