4-(2-amino-3-ethoxycarbonyl-5-ethyl-6-methyl-4H-pyran-4-yl)benzoic acid

C18H21NO5 — CID 135139317

IUPAC4-(2-amino-3-ethoxycarbonyl-5-ethyl-6-methyl-4H-pyran-4-yl)benzoic acid
SMILESCCOC(=O)C1=C(N)OC(C)=C(CC)C1c1ccc(C(=O)O)cc1
InChIInChI=1S/C18H21NO5/c1-4-13-10(3)24-16(19)15(18(22)23-5-2)14(13)11-6-8-12(9-7-11)17(20)21/h6-9,14H,4-5,19H2,1-3H3,(H,20,21)
InChIKeyNKHKRBMANVNTQK-UHFFFAOYSA-N
MW331.37 g/mol
LogP2.92
Rot. Bonds5

About 4-(2-amino-3-ethoxycarbonyl-5-ethyl-6-methyl-4H-pyran-4-yl)benzoic acid

4-(2-amino-3-ethoxycarbonyl-5-ethyl-6-methyl-4H-pyran-4-yl)benzoic acid (PubChem CID 135139317) has the molecular formula C18H21NO5 and a molecular weight of 331.37 g/mol. Its IUPAC name is 4-(2-amino-3-ethoxycarbonyl-5-ethyl-6-methyl-4H-pyran-4-yl)benzoic acid.

Molecular Properties

Compound Name4-(2-amino-3-ethoxycarbonyl-5-ethyl-6-methyl-4H-pyran-4-yl)benzoic acid
PubChem CID135139317
Molecular FormulaC18H21NO5
Molecular Weight331.37 g/mol
Exact Mass331.14
IUPAC Name4-(2-amino-3-ethoxycarbonyl-5-ethyl-6-methyl-4H-pyran-4-yl)benzoic acid
SMILESCCOC(=O)C1=C(N)OC(C)=C(CC)C1c1ccc(C(=O)O)cc1
InChIInChI=1S/C18H21NO5/c1-4-13-10(3)24-16(19)15(18(22)23-5-2)14(13)11-6-8-12(9-7-11)17(20)21/h6-9,14H,4-5,19H2,1-3H3,(H,20,21)
InChIKeyNKHKRBMANVNTQK-UHFFFAOYSA-N
XLogP2.92
TPSA98.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-3-ethoxycarbonyl-5-ethyl-6-methyl-4H-pyran-4-yl)benzoic acid?
The IUPAC name of 4-(2-amino-3-ethoxycarbonyl-5-ethyl-6-methyl-4H-pyran-4-yl)benzoic acid (CID 135139317) is 4-(2-amino-3-ethoxycarbonyl-5-ethyl-6-methyl-4H-pyran-4-yl)benzoic acid.
What is the SMILES notation for 4-(2-amino-3-ethoxycarbonyl-5-ethyl-6-methyl-4H-pyran-4-yl)benzoic acid?
The canonical SMILES for 4-(2-amino-3-ethoxycarbonyl-5-ethyl-6-methyl-4H-pyran-4-yl)benzoic acid is CCOC(=O)C1=C(N)OC(C)=C(CC)C1c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-(2-amino-3-ethoxycarbonyl-5-ethyl-6-methyl-4H-pyran-4-yl)benzoic acid?
The InChIKey is NKHKRBMANVNTQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO5/c1-4-13-10(3)24-16(19)15(18(22)23-5-2)14(13)11-6-8-12(9-7-11)17(20)21/h6-9,14H,4-5,19H2,1-3H3,(H,20,21).
What are the key properties of 4-(2-amino-3-ethoxycarbonyl-5-ethyl-6-methyl-4H-pyran-4-yl)benzoic acid?
4-(2-amino-3-ethoxycarbonyl-5-ethyl-6-methyl-4H-pyran-4-yl)benzoic acid has a molecular weight of 331.37 g/mol, XLogP of 2.92, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-3-ethoxycarbonyl-5-ethyl-6-methyl-4H-pyran-4-yl)benzoic acid is sourced from PubChem (CID 135139317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).