ethyl 4-(2-chloroethoxycarbonylamino)benzoate

C12H14ClNO4 — CID 589550

IUPACethyl 4-(2-chloroethoxycarbonylamino)benzoate
SMILESCCOC(=O)c1ccc(NC(=O)OCCCl)cc1
InChIInChI=1S/C12H14ClNO4/c1-2-17-11(15)9-3-5-10(6-4-9)14-12(16)18-8-7-13/h3-6H,2,7-8H2,1H3,(H,14,16)
InChIKeyWXRWZKABUUNOOJ-UHFFFAOYSA-N
MW271.70 g/mol
LogP2.65
Rot. Bonds5

About ethyl 4-(2-chloroethoxycarbonylamino)benzoate

ethyl 4-(2-chloroethoxycarbonylamino)benzoate (PubChem CID 589550) has the molecular formula C12H14ClNO4 and a molecular weight of 271.70 g/mol. Its IUPAC name is ethyl 4-(2-chloroethoxycarbonylamino)benzoate.

Molecular Properties

Compound Nameethyl 4-(2-chloroethoxycarbonylamino)benzoate
PubChem CID589550
Molecular FormulaC12H14ClNO4
Molecular Weight271.70 g/mol
Exact Mass271.06
IUPAC Nameethyl 4-(2-chloroethoxycarbonylamino)benzoate
SMILESCCOC(=O)c1ccc(NC(=O)OCCCl)cc1
InChIInChI=1S/C12H14ClNO4/c1-2-17-11(15)9-3-5-10(6-4-9)14-12(16)18-8-7-13/h3-6H,2,7-8H2,1H3,(H,14,16)
InChIKeyWXRWZKABUUNOOJ-UHFFFAOYSA-N
XLogP2.65
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.70
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[2-(hydrazinecarbonyloxy)ethoxycarbonylamino]benzoate
CID 70810353
ethyl 4-[2-[(2-ethoxy-2-oxoacetyl)amino]ethoxycarbonylamino]benzoate
CID 5025785
ethyl 4-(2-piperidin-1-ylethoxycarbonylamino)benzoate
CID 23276159
2-chloroethyl N-(4-methoxyphenyl)carbamate
CID 4190237
ethyl 4-(4-acetamidophenyl)benzoate
CID 134688952
ethyl 4-(2-chloropropanoylamino)benzoate
CID 42599434
ethyl 4-[[2-(ethoxycarbonylamino)acetyl]amino]benzoate
CID 113000796
methyl 4-(2-hydroxyethoxycarbonylamino)benzoate
CID 79346274
4-[(4-ethoxycarbonylphenyl)carbamoylamino]benzoic acid
CID 69242497
ethyl 4-(prop-1-en-2-ylcarbamoylamino)benzoate
CID 108910149
ethyl 4-(3-methoxypropanoylamino)benzoate
CID 62590057
2-chloroethyl N-[4-(4-methylpiperazine-1-carbonyl)phenyl]carbamate
CID 108741130

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-chloroethoxycarbonylamino)benzoate?
The IUPAC name of ethyl 4-(2-chloroethoxycarbonylamino)benzoate (CID 589550) is ethyl 4-(2-chloroethoxycarbonylamino)benzoate.
What is the SMILES notation for ethyl 4-(2-chloroethoxycarbonylamino)benzoate?
The canonical SMILES for ethyl 4-(2-chloroethoxycarbonylamino)benzoate is CCOC(=O)c1ccc(NC(=O)OCCCl)cc1.
What is the InChIKey of ethyl 4-(2-chloroethoxycarbonylamino)benzoate?
The InChIKey is WXRWZKABUUNOOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO4/c1-2-17-11(15)9-3-5-10(6-4-9)14-12(16)18-8-7-13/h3-6H,2,7-8H2,1H3,(H,14,16).
What are the key properties of ethyl 4-(2-chloroethoxycarbonylamino)benzoate?
ethyl 4-(2-chloroethoxycarbonylamino)benzoate has a molecular weight of 271.70 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-chloroethoxycarbonylamino)benzoate is sourced from PubChem (CID 589550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).