1-(hexylamino)-3-[4-[7-[3-(hexylamino)-2-hydroxypropoxy]-2H-chromen-3-yl]phenoxy]propan-2-ol

C33H50N2O5 — CID 71583517

IUPAC1-(hexylamino)-3-[4-[7-[3-(hexylamino)-2-hydroxypropoxy]-2H-chromen-3-yl]phenoxy]propan-2-ol
SMILESCCCCCCNCC(O)COc1ccc(C2=Cc3ccc(OCC(O)CNCCCCCC)cc3OC2)cc1
InChIInChI=1S/C33H50N2O5/c1-3-5-7-9-17-34-21-29(36)24-38-31-14-11-26(12-15-31)28-19-27-13-16-32(20-33(27)40-23-28)39-25-30(37)22-35-18-10-8-6-4-2/h11-16,19-20,29-30,34-37H,3-10,17-18,21-25H2,1-2H3
InChIKeyYFAJXXRFGNPCDA-UHFFFAOYSA-N
MW554.77 g/mol
LogP5.44
Rot. Bonds21

About 1-(hexylamino)-3-[4-[7-[3-(hexylamino)-2-hydroxypropoxy]-2H-chromen-3-yl]phenoxy]propan-2-ol

1-(hexylamino)-3-[4-[7-[3-(hexylamino)-2-hydroxypropoxy]-2H-chromen-3-yl]phenoxy]propan-2-ol (PubChem CID 71583517) has the molecular formula C33H50N2O5 and a molecular weight of 554.77 g/mol. Its IUPAC name is 1-(hexylamino)-3-[4-[7-[3-(hexylamino)-2-hydroxypropoxy]-2H-chromen-3-yl]phenoxy]propan-2-ol.

Molecular Properties

Compound Name1-(hexylamino)-3-[4-[7-[3-(hexylamino)-2-hydroxypropoxy]-2H-chromen-3-yl]phenoxy]propan-2-ol
PubChem CID71583517
Molecular FormulaC33H50N2O5
Molecular Weight554.77 g/mol
Exact Mass554.37
IUPAC Name1-(hexylamino)-3-[4-[7-[3-(hexylamino)-2-hydroxypropoxy]-2H-chromen-3-yl]phenoxy]propan-2-ol
SMILESCCCCCCNCC(O)COc1ccc(C2=Cc3ccc(OCC(O)CNCCCCCC)cc3OC2)cc1
InChIInChI=1S/C33H50N2O5/c1-3-5-7-9-17-34-21-29(36)24-38-31-14-11-26(12-15-31)28-19-27-13-16-32(20-33(27)40-23-28)39-25-30(37)22-35-18-10-8-6-4-2/h11-16,19-20,29-30,34-37H,3-10,17-18,21-25H2,1-2H3
InChIKeyYFAJXXRFGNPCDA-UHFFFAOYSA-N
XLogP5.44
TPSA92.21 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.77
LogP ≤ 55.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze 1-(hexylamino)-3-[4-[7-[3-(hexylamino)-2-hydroxypropoxy]-2H-chromen-3-yl]phenoxy]propan-2-ol 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 1-(hexylamino)-3-[4-[7-[3-(hexylamino)-2-hydroxypropoxy]-2H-chromen-3-yl]phenoxy]propan-2-ol?
The IUPAC name of 1-(hexylamino)-3-[4-[7-[3-(hexylamino)-2-hydroxypropoxy]-2H-chromen-3-yl]phenoxy]propan-2-ol (CID 71583517) is 1-(hexylamino)-3-[4-[7-[3-(hexylamino)-2-hydroxypropoxy]-2H-chromen-3-yl]phenoxy]propan-2-ol.
What is the SMILES notation for 1-(hexylamino)-3-[4-[7-[3-(hexylamino)-2-hydroxypropoxy]-2H-chromen-3-yl]phenoxy]propan-2-ol?
The canonical SMILES for 1-(hexylamino)-3-[4-[7-[3-(hexylamino)-2-hydroxypropoxy]-2H-chromen-3-yl]phenoxy]propan-2-ol is CCCCCCNCC(O)COc1ccc(C2=Cc3ccc(OCC(O)CNCCCCCC)cc3OC2)cc1.
What is the InChIKey of 1-(hexylamino)-3-[4-[7-[3-(hexylamino)-2-hydroxypropoxy]-2H-chromen-3-yl]phenoxy]propan-2-ol?
The InChIKey is YFAJXXRFGNPCDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H50N2O5/c1-3-5-7-9-17-34-21-29(36)24-38-31-14-11-26(12-15-31)28-19-27-13-16-32(20-33(27)40-23-28)39-25-30(37)22-35-18-10-8-6-4-2/h11-16,19-20,29-30,34-37H,3-10,17-18,21-25H2,1-2H3.
What are the key properties of 1-(hexylamino)-3-[4-[7-[3-(hexylamino)-2-hydroxypropoxy]-2H-chromen-3-yl]phenoxy]propan-2-ol?
1-(hexylamino)-3-[4-[7-[3-(hexylamino)-2-hydroxypropoxy]-2H-chromen-3-yl]phenoxy]propan-2-ol has a molecular weight of 554.77 g/mol, XLogP of 5.44, 21 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(hexylamino)-3-[4-[7-[3-(hexylamino)-2-hydroxypropoxy]-2H-chromen-3-yl]phenoxy]propan-2-ol is sourced from PubChem (CID 71583517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).