4-[3-(dibutylamino)propoxy]-3-phenyl-5,6,7,8-tetrahydrochromen-2-one

C26H37NO3 — CID 23334069

IUPAC4-[3-(dibutylamino)propoxy]-3-phenyl-5,6,7,8-tetrahydrochromen-2-one
SMILESCCCCN(CCCC)CCCOc1c2c(oc(=O)c1-c1ccccc1)CCCC2
InChIInChI=1S/C26H37NO3/c1-3-5-17-27(18-6-4-2)19-12-20-29-25-22-15-10-11-16-23(22)30-26(28)24(25)21-13-8-7-9-14-21/h7-9,13-14H,3-6,10-12,15-20H2,1-2H3
InChIKeyZWWLVZKDKWHGIW-UHFFFAOYSA-N
MW411.59 g/mol
LogP5.86
Rot. Bonds12

About 4-[3-(dibutylamino)propoxy]-3-phenyl-5,6,7,8-tetrahydrochromen-2-one

4-[3-(dibutylamino)propoxy]-3-phenyl-5,6,7,8-tetrahydrochromen-2-one (PubChem CID 23334069) has the molecular formula C26H37NO3 and a molecular weight of 411.59 g/mol. Its IUPAC name is 4-[3-(dibutylamino)propoxy]-3-phenyl-5,6,7,8-tetrahydrochromen-2-one.

Molecular Properties

Compound Name4-[3-(dibutylamino)propoxy]-3-phenyl-5,6,7,8-tetrahydrochromen-2-one
PubChem CID23334069
Molecular FormulaC26H37NO3
Molecular Weight411.59 g/mol
Exact Mass411.28
IUPAC Name4-[3-(dibutylamino)propoxy]-3-phenyl-5,6,7,8-tetrahydrochromen-2-one
SMILESCCCCN(CCCC)CCCOc1c2c(oc(=O)c1-c1ccccc1)CCCC2
InChIInChI=1S/C26H37NO3/c1-3-5-17-27(18-6-4-2)19-12-20-29-25-22-15-10-11-16-23(22)30-26(28)24(25)21-13-8-7-9-14-21/h7-9,13-14H,3-6,10-12,15-20H2,1-2H3
InChIKeyZWWLVZKDKWHGIW-UHFFFAOYSA-N
XLogP5.86
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.59
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[3-(dibutylamino)propoxy]-3-phenyl-5,6,7,8-tetrahydrochromen-2-one 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 4-[3-(dibutylamino)propoxy]-3-phenyl-5,6,7,8-tetrahydrochromen-2-one?
The IUPAC name of 4-[3-(dibutylamino)propoxy]-3-phenyl-5,6,7,8-tetrahydrochromen-2-one (CID 23334069) is 4-[3-(dibutylamino)propoxy]-3-phenyl-5,6,7,8-tetrahydrochromen-2-one.
What is the SMILES notation for 4-[3-(dibutylamino)propoxy]-3-phenyl-5,6,7,8-tetrahydrochromen-2-one?
The canonical SMILES for 4-[3-(dibutylamino)propoxy]-3-phenyl-5,6,7,8-tetrahydrochromen-2-one is CCCCN(CCCC)CCCOc1c2c(oc(=O)c1-c1ccccc1)CCCC2.
What is the InChIKey of 4-[3-(dibutylamino)propoxy]-3-phenyl-5,6,7,8-tetrahydrochromen-2-one?
The InChIKey is ZWWLVZKDKWHGIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37NO3/c1-3-5-17-27(18-6-4-2)19-12-20-29-25-22-15-10-11-16-23(22)30-26(28)24(25)21-13-8-7-9-14-21/h7-9,13-14H,3-6,10-12,15-20H2,1-2H3.
What are the key properties of 4-[3-(dibutylamino)propoxy]-3-phenyl-5,6,7,8-tetrahydrochromen-2-one?
4-[3-(dibutylamino)propoxy]-3-phenyl-5,6,7,8-tetrahydrochromen-2-one has a molecular weight of 411.59 g/mol, XLogP of 5.86, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(dibutylamino)propoxy]-3-phenyl-5,6,7,8-tetrahydrochromen-2-one is sourced from PubChem (CID 23334069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).