3-[(4-ethoxyanilino)methyl]-7-hydroxychromen-4-one

C18H17NO4 — CID 175346941

IUPAC3-[(4-ethoxyanilino)methyl]-7-hydroxychromen-4-one
SMILESCCOc1ccc(NCc2coc3cc(O)ccc3c2=O)cc1
InChIInChI=1S/C18H17NO4/c1-2-22-15-6-3-13(4-7-15)19-10-12-11-23-17-9-14(20)5-8-16(17)18(12)21/h3-9,11,19-20H,2,10H2,1H3
InChIKeyXXHDLUVNEAPZMK-UHFFFAOYSA-N
MW311.34 g/mol
LogP3.51
Rot. Bonds5

About 3-[(4-ethoxyanilino)methyl]-7-hydroxychromen-4-one

3-[(4-ethoxyanilino)methyl]-7-hydroxychromen-4-one (PubChem CID 175346941) has the molecular formula C18H17NO4 and a molecular weight of 311.34 g/mol. Its IUPAC name is 3-[(4-ethoxyanilino)methyl]-7-hydroxychromen-4-one.

Molecular Properties

Compound Name3-[(4-ethoxyanilino)methyl]-7-hydroxychromen-4-one
PubChem CID175346941
Molecular FormulaC18H17NO4
Molecular Weight311.34 g/mol
Exact Mass311.12
IUPAC Name3-[(4-ethoxyanilino)methyl]-7-hydroxychromen-4-one
SMILESCCOc1ccc(NCc2coc3cc(O)ccc3c2=O)cc1
InChIInChI=1S/C18H17NO4/c1-2-22-15-6-3-13(4-7-15)19-10-12-11-23-17-9-14(20)5-8-16(17)18(12)21/h3-9,11,19-20H,2,10H2,1H3
InChIKeyXXHDLUVNEAPZMK-UHFFFAOYSA-N
XLogP3.51
TPSA71.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

3-(4-ethoxyphenyl)-7-hydroxychromen-4-one
CID 71406499
3-(4-ethoxyphenoxy)-7-hydroxy-2-methylchromen-4-one
CID 5415951
4-[(4-ethoxyanilino)methyl]phenol
CID 3271066
3-[(4-tert-butylphenyl)methyl]-7-hydroxychromen-4-one
CID 142717412
3-[(3-hydroxy-4-methoxyanilino)methyl]chromen-4-one
CID 175346947
7-hydroxy-3-[(4-methylphenyl)methyl]chromen-4-one
CID 175976298
3-(2,2-dimethylpropyl)-1-benzofuran-6-ol
CID 22459006
4-ethoxy-N-[(2-ethylphenyl)methyl]aniline
CID 62391033
7-hydroxy-3-methylchromen-4-one
CID 13419593
4-[(4-ethoxyanilino)methyl]-5-methylthiophene-2-carboxylic acid
CID 103231765
2-methylpropyl 5-[4-(7-hydroxy-4-oxochromen-3-yl)phenoxy]-2,2-dimethylpentanoate
CID 44625222
methyl (2S)-2-[3-(4-ethoxyphenoxy)-4-oxochromen-7-yl]oxypropanoate
CID 984092

Frequently Asked Questions

What is the IUPAC name of 3-[(4-ethoxyanilino)methyl]-7-hydroxychromen-4-one?
The IUPAC name of 3-[(4-ethoxyanilino)methyl]-7-hydroxychromen-4-one (CID 175346941) is 3-[(4-ethoxyanilino)methyl]-7-hydroxychromen-4-one.
What is the SMILES notation for 3-[(4-ethoxyanilino)methyl]-7-hydroxychromen-4-one?
The canonical SMILES for 3-[(4-ethoxyanilino)methyl]-7-hydroxychromen-4-one is CCOc1ccc(NCc2coc3cc(O)ccc3c2=O)cc1.
What is the InChIKey of 3-[(4-ethoxyanilino)methyl]-7-hydroxychromen-4-one?
The InChIKey is XXHDLUVNEAPZMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO4/c1-2-22-15-6-3-13(4-7-15)19-10-12-11-23-17-9-14(20)5-8-16(17)18(12)21/h3-9,11,19-20H,2,10H2,1H3.
What are the key properties of 3-[(4-ethoxyanilino)methyl]-7-hydroxychromen-4-one?
3-[(4-ethoxyanilino)methyl]-7-hydroxychromen-4-one has a molecular weight of 311.34 g/mol, XLogP of 3.51, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-ethoxyanilino)methyl]-7-hydroxychromen-4-one is sourced from PubChem (CID 175346941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).