ethyl 2-amino-6-(3,5-dimethylphenyl)-4-(2-ethoxy-2-oxoethyl)-4H-chromene-3-carboxylate

C24H27NO5 — CID 53466536

IUPACethyl 2-amino-6-(3,5-dimethylphenyl)-4-(2-ethoxy-2-oxoethyl)-4H-chromene-3-carboxylate
SMILESCCOC(=O)CC1C(C(=O)OCC)=C(N)Oc2ccc(-c3cc(C)cc(C)c3)cc21
InChIInChI=1S/C24H27NO5/c1-5-28-21(26)13-19-18-12-16(17-10-14(3)9-15(4)11-17)7-8-20(18)30-23(25)22(19)24(27)29-6-2/h7-12,19H,5-6,13,25H2,1-4H3
InChIKeyHADLZELQUKIKEI-UHFFFAOYSA-N
MW409.48 g/mol
LogP4.13
Rot. Bonds6

About ethyl 2-amino-6-(3,5-dimethylphenyl)-4-(2-ethoxy-2-oxoethyl)-4H-chromene-3-carboxylate

ethyl 2-amino-6-(3,5-dimethylphenyl)-4-(2-ethoxy-2-oxoethyl)-4H-chromene-3-carboxylate (PubChem CID 53466536) has the molecular formula C24H27NO5 and a molecular weight of 409.48 g/mol. Its IUPAC name is ethyl 2-amino-6-(3,5-dimethylphenyl)-4-(2-ethoxy-2-oxoethyl)-4H-chromene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-amino-6-(3,5-dimethylphenyl)-4-(2-ethoxy-2-oxoethyl)-4H-chromene-3-carboxylate
PubChem CID53466536
Molecular FormulaC24H27NO5
Molecular Weight409.48 g/mol
Exact Mass409.19
IUPAC Nameethyl 2-amino-6-(3,5-dimethylphenyl)-4-(2-ethoxy-2-oxoethyl)-4H-chromene-3-carboxylate
SMILESCCOC(=O)CC1C(C(=O)OCC)=C(N)Oc2ccc(-c3cc(C)cc(C)c3)cc21
InChIInChI=1S/C24H27NO5/c1-5-28-21(26)13-19-18-12-16(17-10-14(3)9-15(4)11-17)7-8-20(18)30-23(25)22(19)24(27)29-6-2/h7-12,19H,5-6,13,25H2,1-4H3
InChIKeyHADLZELQUKIKEI-UHFFFAOYSA-N
XLogP4.13
TPSA87.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.48
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-6-(3,5-dimethylphenyl)-4-(2-ethoxy-2-oxoethyl)-4H-chromene-3-carboxylate?
The IUPAC name of ethyl 2-amino-6-(3,5-dimethylphenyl)-4-(2-ethoxy-2-oxoethyl)-4H-chromene-3-carboxylate (CID 53466536) is ethyl 2-amino-6-(3,5-dimethylphenyl)-4-(2-ethoxy-2-oxoethyl)-4H-chromene-3-carboxylate.
What is the SMILES notation for ethyl 2-amino-6-(3,5-dimethylphenyl)-4-(2-ethoxy-2-oxoethyl)-4H-chromene-3-carboxylate?
The canonical SMILES for ethyl 2-amino-6-(3,5-dimethylphenyl)-4-(2-ethoxy-2-oxoethyl)-4H-chromene-3-carboxylate is CCOC(=O)CC1C(C(=O)OCC)=C(N)Oc2ccc(-c3cc(C)cc(C)c3)cc21.
What is the InChIKey of ethyl 2-amino-6-(3,5-dimethylphenyl)-4-(2-ethoxy-2-oxoethyl)-4H-chromene-3-carboxylate?
The InChIKey is HADLZELQUKIKEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO5/c1-5-28-21(26)13-19-18-12-16(17-10-14(3)9-15(4)11-17)7-8-20(18)30-23(25)22(19)24(27)29-6-2/h7-12,19H,5-6,13,25H2,1-4H3.
What are the key properties of ethyl 2-amino-6-(3,5-dimethylphenyl)-4-(2-ethoxy-2-oxoethyl)-4H-chromene-3-carboxylate?
ethyl 2-amino-6-(3,5-dimethylphenyl)-4-(2-ethoxy-2-oxoethyl)-4H-chromene-3-carboxylate has a molecular weight of 409.48 g/mol, XLogP of 4.13, 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-(3,5-dimethylphenyl)-4-(2-ethoxy-2-oxoethyl)-4H-chromene-3-carboxylate is sourced from PubChem (CID 53466536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).