ethyl 2-amino-6-(4-tert-butylphenyl)-4-(2-ethoxy-2-oxoethyl)-4H-chromene-3-carboxylate

C26H31NO5 — CID 25074090

IUPACethyl 2-amino-6-(4-tert-butylphenyl)-4-(2-ethoxy-2-oxoethyl)-4H-chromene-3-carboxylate
SMILESCCOC(=O)CC1C(C(=O)OCC)=C(N)Oc2ccc(-c3ccc(C(C)(C)C)cc3)cc21
InChIInChI=1S/C26H31NO5/c1-6-30-22(28)15-20-19-14-17(16-8-11-18(12-9-16)26(3,4)5)10-13-21(19)32-24(27)23(20)25(29)31-7-2/h8-14,20H,6-7,15,27H2,1-5H3
InChIKeyFXFDFXUERWQEQH-UHFFFAOYSA-N
MW437.54 g/mol
LogP4.81
Rot. Bonds6

About ethyl 2-amino-6-(4-tert-butylphenyl)-4-(2-ethoxy-2-oxoethyl)-4H-chromene-3-carboxylate

ethyl 2-amino-6-(4-tert-butylphenyl)-4-(2-ethoxy-2-oxoethyl)-4H-chromene-3-carboxylate (PubChem CID 25074090) has the molecular formula C26H31NO5 and a molecular weight of 437.54 g/mol. Its IUPAC name is ethyl 2-amino-6-(4-tert-butylphenyl)-4-(2-ethoxy-2-oxoethyl)-4H-chromene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-amino-6-(4-tert-butylphenyl)-4-(2-ethoxy-2-oxoethyl)-4H-chromene-3-carboxylate
PubChem CID25074090
Molecular FormulaC26H31NO5
Molecular Weight437.54 g/mol
Exact Mass437.22
IUPAC Nameethyl 2-amino-6-(4-tert-butylphenyl)-4-(2-ethoxy-2-oxoethyl)-4H-chromene-3-carboxylate
SMILESCCOC(=O)CC1C(C(=O)OCC)=C(N)Oc2ccc(-c3ccc(C(C)(C)C)cc3)cc21
InChIInChI=1S/C26H31NO5/c1-6-30-22(28)15-20-19-14-17(16-8-11-18(12-9-16)26(3,4)5)10-13-21(19)32-24(27)23(20)25(29)31-7-2/h8-14,20H,6-7,15,27H2,1-5H3
InChIKeyFXFDFXUERWQEQH-UHFFFAOYSA-N
XLogP4.81
TPSA87.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 2-amino-6-(4-tert-butylphenyl)-4-(2-ethoxy-2-oxoethyl)-4H-chromene-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-6-(4-tert-butylphenyl)-4-(2-ethoxy-2-oxoethyl)-4H-chromene-3-carboxylate?
The IUPAC name of ethyl 2-amino-6-(4-tert-butylphenyl)-4-(2-ethoxy-2-oxoethyl)-4H-chromene-3-carboxylate (CID 25074090) is ethyl 2-amino-6-(4-tert-butylphenyl)-4-(2-ethoxy-2-oxoethyl)-4H-chromene-3-carboxylate.
What is the SMILES notation for ethyl 2-amino-6-(4-tert-butylphenyl)-4-(2-ethoxy-2-oxoethyl)-4H-chromene-3-carboxylate?
The canonical SMILES for ethyl 2-amino-6-(4-tert-butylphenyl)-4-(2-ethoxy-2-oxoethyl)-4H-chromene-3-carboxylate is CCOC(=O)CC1C(C(=O)OCC)=C(N)Oc2ccc(-c3ccc(C(C)(C)C)cc3)cc21.
What is the InChIKey of ethyl 2-amino-6-(4-tert-butylphenyl)-4-(2-ethoxy-2-oxoethyl)-4H-chromene-3-carboxylate?
The InChIKey is FXFDFXUERWQEQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31NO5/c1-6-30-22(28)15-20-19-14-17(16-8-11-18(12-9-16)26(3,4)5)10-13-21(19)32-24(27)23(20)25(29)31-7-2/h8-14,20H,6-7,15,27H2,1-5H3.
What are the key properties of ethyl 2-amino-6-(4-tert-butylphenyl)-4-(2-ethoxy-2-oxoethyl)-4H-chromene-3-carboxylate?
ethyl 2-amino-6-(4-tert-butylphenyl)-4-(2-ethoxy-2-oxoethyl)-4H-chromene-3-carboxylate has a molecular weight of 437.54 g/mol, XLogP of 4.81, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-6-(4-tert-butylphenyl)-4-(2-ethoxy-2-oxoethyl)-4H-chromene-3-carboxylate is sourced from PubChem (CID 25074090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).