6-[(heptylamino)methyl]-3-(4-hydroxyphenyl)-4H-chromen-7-ol

C23H29NO3 — CID 122195515

IUPAC6-[(heptylamino)methyl]-3-(4-hydroxyphenyl)-4H-chromen-7-ol
SMILESCCCCCCCNCc1cc2c(cc1O)OC=C(c1ccc(O)cc1)C2
InChIInChI=1S/C23H29NO3/c1-2-3-4-5-6-11-24-15-19-12-18-13-20(16-27-23(18)14-22(19)26)17-7-9-21(25)10-8-17/h7-10,12,14,16,24-26H,2-6,11,13,15H2,1H3
InChIKeyQIKNBJZYILWAJY-UHFFFAOYSA-N
MW367.49 g/mol
LogP5.13
Rot. Bonds9

About 6-[(heptylamino)methyl]-3-(4-hydroxyphenyl)-4H-chromen-7-ol

6-[(heptylamino)methyl]-3-(4-hydroxyphenyl)-4H-chromen-7-ol (PubChem CID 122195515) has the molecular formula C23H29NO3 and a molecular weight of 367.49 g/mol. Its IUPAC name is 6-[(heptylamino)methyl]-3-(4-hydroxyphenyl)-4H-chromen-7-ol.

Molecular Properties

Compound Name6-[(heptylamino)methyl]-3-(4-hydroxyphenyl)-4H-chromen-7-ol
PubChem CID122195515
Molecular FormulaC23H29NO3
Molecular Weight367.49 g/mol
Exact Mass367.21
IUPAC Name6-[(heptylamino)methyl]-3-(4-hydroxyphenyl)-4H-chromen-7-ol
SMILESCCCCCCCNCc1cc2c(cc1O)OC=C(c1ccc(O)cc1)C2
InChIInChI=1S/C23H29NO3/c1-2-3-4-5-6-11-24-15-19-12-18-13-20(16-27-23(18)14-22(19)26)17-7-9-21(25)10-8-17/h7-10,12,14,16,24-26H,2-6,11,13,15H2,1H3
InChIKeyQIKNBJZYILWAJY-UHFFFAOYSA-N
XLogP5.13
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.49
LogP ≤ 55.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(heptylamino)methyl]-3-(4-hydroxyphenyl)-4H-chromen-7-ol?
The IUPAC name of 6-[(heptylamino)methyl]-3-(4-hydroxyphenyl)-4H-chromen-7-ol (CID 122195515) is 6-[(heptylamino)methyl]-3-(4-hydroxyphenyl)-4H-chromen-7-ol.
What is the SMILES notation for 6-[(heptylamino)methyl]-3-(4-hydroxyphenyl)-4H-chromen-7-ol?
The canonical SMILES for 6-[(heptylamino)methyl]-3-(4-hydroxyphenyl)-4H-chromen-7-ol is CCCCCCCNCc1cc2c(cc1O)OC=C(c1ccc(O)cc1)C2.
What is the InChIKey of 6-[(heptylamino)methyl]-3-(4-hydroxyphenyl)-4H-chromen-7-ol?
The InChIKey is QIKNBJZYILWAJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO3/c1-2-3-4-5-6-11-24-15-19-12-18-13-20(16-27-23(18)14-22(19)26)17-7-9-21(25)10-8-17/h7-10,12,14,16,24-26H,2-6,11,13,15H2,1H3.
What are the key properties of 6-[(heptylamino)methyl]-3-(4-hydroxyphenyl)-4H-chromen-7-ol?
6-[(heptylamino)methyl]-3-(4-hydroxyphenyl)-4H-chromen-7-ol has a molecular weight of 367.49 g/mol, XLogP of 5.13, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(heptylamino)methyl]-3-(4-hydroxyphenyl)-4H-chromen-7-ol is sourced from PubChem (CID 122195515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).