(4-propoxycarbonylphenyl) 3-amino-4-methylbenzoate

C18H19NO4 — CID 3017773

IUPAC(4-propoxycarbonylphenyl) 3-amino-4-methylbenzoate
SMILESCCCOC(=O)c1ccc(OC(=O)c2ccc(C)c(N)c2)cc1
InChIInChI=1S/C18H19NO4/c1-3-10-22-17(20)13-6-8-15(9-7-13)23-18(21)14-5-4-12(2)16(19)11-14/h4-9,11H,3,10,19H2,1-2H3
InChIKeyFCHWUWAOAMZMMT-UHFFFAOYSA-N
MW313.35 g/mol
LogP3.36
Rot. Bonds5

About (4-propoxycarbonylphenyl) 3-amino-4-methylbenzoate

(4-propoxycarbonylphenyl) 3-amino-4-methylbenzoate (PubChem CID 3017773) has the molecular formula C18H19NO4 and a molecular weight of 313.35 g/mol. Its IUPAC name is (4-propoxycarbonylphenyl) 3-amino-4-methylbenzoate.

Molecular Properties

Compound Name(4-propoxycarbonylphenyl) 3-amino-4-methylbenzoate
PubChem CID3017773
Molecular FormulaC18H19NO4
Molecular Weight313.35 g/mol
Exact Mass313.13
IUPAC Name(4-propoxycarbonylphenyl) 3-amino-4-methylbenzoate
SMILESCCCOC(=O)c1ccc(OC(=O)c2ccc(C)c(N)c2)cc1
InChIInChI=1S/C18H19NO4/c1-3-10-22-17(20)13-6-8-15(9-7-13)23-18(21)14-5-4-12(2)16(19)11-14/h4-9,11H,3,10,19H2,1-2H3
InChIKeyFCHWUWAOAMZMMT-UHFFFAOYSA-N
XLogP3.36
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-propoxycarbonylphenyl) 3-amino-4-methylbenzoate?
The IUPAC name of (4-propoxycarbonylphenyl) 3-amino-4-methylbenzoate (CID 3017773) is (4-propoxycarbonylphenyl) 3-amino-4-methylbenzoate.
What is the SMILES notation for (4-propoxycarbonylphenyl) 3-amino-4-methylbenzoate?
The canonical SMILES for (4-propoxycarbonylphenyl) 3-amino-4-methylbenzoate is CCCOC(=O)c1ccc(OC(=O)c2ccc(C)c(N)c2)cc1.
What is the InChIKey of (4-propoxycarbonylphenyl) 3-amino-4-methylbenzoate?
The InChIKey is FCHWUWAOAMZMMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO4/c1-3-10-22-17(20)13-6-8-15(9-7-13)23-18(21)14-5-4-12(2)16(19)11-14/h4-9,11H,3,10,19H2,1-2H3.
What are the key properties of (4-propoxycarbonylphenyl) 3-amino-4-methylbenzoate?
(4-propoxycarbonylphenyl) 3-amino-4-methylbenzoate has a molecular weight of 313.35 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-propoxycarbonylphenyl) 3-amino-4-methylbenzoate is sourced from PubChem (CID 3017773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).