(4-methoxycarbonylphenyl) 3-(ethoxycarbonylamino)benzoate

C18H17NO6 — CID 26689674

IUPAC(4-methoxycarbonylphenyl) 3-(ethoxycarbonylamino)benzoate
SMILESCCOC(=O)Nc1cccc(C(=O)Oc2ccc(C(=O)OC)cc2)c1
InChIInChI=1S/C18H17NO6/c1-3-24-18(22)19-14-6-4-5-13(11-14)17(21)25-15-9-7-12(8-10-15)16(20)23-2/h4-11H,3H2,1-2H3,(H,19,22)
InChIKeyALHZMNZPUULDBW-UHFFFAOYSA-N
MW343.34 g/mol
LogP3.26
Rot. Bonds5

About (4-methoxycarbonylphenyl) 3-(ethoxycarbonylamino)benzoate

(4-methoxycarbonylphenyl) 3-(ethoxycarbonylamino)benzoate (PubChem CID 26689674) has the molecular formula C18H17NO6 and a molecular weight of 343.34 g/mol. Its IUPAC name is (4-methoxycarbonylphenyl) 3-(ethoxycarbonylamino)benzoate.

Molecular Properties

Compound Name(4-methoxycarbonylphenyl) 3-(ethoxycarbonylamino)benzoate
PubChem CID26689674
Molecular FormulaC18H17NO6
Molecular Weight343.34 g/mol
Exact Mass343.11
IUPAC Name(4-methoxycarbonylphenyl) 3-(ethoxycarbonylamino)benzoate
SMILESCCOC(=O)Nc1cccc(C(=O)Oc2ccc(C(=O)OC)cc2)c1
InChIInChI=1S/C18H17NO6/c1-3-24-18(22)19-14-6-4-5-13(11-14)17(21)25-15-9-7-12(8-10-15)16(20)23-2/h4-11H,3H2,1-2H3,(H,19,22)
InChIKeyALHZMNZPUULDBW-UHFFFAOYSA-N
XLogP3.26
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.34
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[4-(ethoxycarbonylamino)anilino]benzoate
CID 112988523
methyl 3-[[2-(ethoxycarbonylamino)acetyl]amino]benzoate
CID 112999894
(4-methoxycarbonylphenyl) 3-bromobenzoate
CID 2678010
ethyl N-[3-(ethoxycarbonylamino)phenyl]carbamate
CID 897252
(4-methylphenyl) 3-(carbamoylamino)benzoate
CID 47098186
(4-methylphenyl) 3-acetamidobenzoate
CID 47098191
methyl 3-(2-ethoxyprop-2-enoylamino)benzoate
CID 19003897
methyl 3-[(4-nitrophenoxy)carbonylamino]benzoate
CID 19081261
ethyl 3-acetamidobenzoate
CID 700589
ethyl 3-[(4-ethoxybenzoyl)amino]benzoate
CID 836694
methyl 3-(2-cyclopropylethoxycarbonylamino)benzoate
CID 175903271
methyl 3-(carbamoylamino)benzoate
CID 2822841

Frequently Asked Questions

What is the IUPAC name of (4-methoxycarbonylphenyl) 3-(ethoxycarbonylamino)benzoate?
The IUPAC name of (4-methoxycarbonylphenyl) 3-(ethoxycarbonylamino)benzoate (CID 26689674) is (4-methoxycarbonylphenyl) 3-(ethoxycarbonylamino)benzoate.
What is the SMILES notation for (4-methoxycarbonylphenyl) 3-(ethoxycarbonylamino)benzoate?
The canonical SMILES for (4-methoxycarbonylphenyl) 3-(ethoxycarbonylamino)benzoate is CCOC(=O)Nc1cccc(C(=O)Oc2ccc(C(=O)OC)cc2)c1.
What is the InChIKey of (4-methoxycarbonylphenyl) 3-(ethoxycarbonylamino)benzoate?
The InChIKey is ALHZMNZPUULDBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO6/c1-3-24-18(22)19-14-6-4-5-13(11-14)17(21)25-15-9-7-12(8-10-15)16(20)23-2/h4-11H,3H2,1-2H3,(H,19,22).
What are the key properties of (4-methoxycarbonylphenyl) 3-(ethoxycarbonylamino)benzoate?
(4-methoxycarbonylphenyl) 3-(ethoxycarbonylamino)benzoate has a molecular weight of 343.34 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxycarbonylphenyl) 3-(ethoxycarbonylamino)benzoate is sourced from PubChem (CID 26689674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).