[3-(dibutylamino)-1-[1,3-dichloro-6-(trifluoromethyl)phenanthren-9-yl]-1-hydroxypropan-2-yl] 2,3-dihydroxypropyl hydrogen phosphate

C29H37Cl2F3NO7P — CID 19792903

IUPAC[3-(dibutylamino)-1-[1,3-dichloro-6-(trifluoromethyl)phenanthren-9-yl]-1-hydroxypropan-2-yl] 2,3-dihydroxypropyl hydrogen phosphate
SMILESCCCCN(CCCC)CC(OP(=O)(O)OCC(O)CO)C(O)c1cc2c(Cl)cc(Cl)cc2c2cc(C(F)(F)F)ccc12
InChIInChI=1S/C29H37Cl2F3NO7P/c1-3-5-9-35(10-6-4-2)15-27(42-43(39,40)41-17-20(37)16-36)28(38)25-14-24-23(12-19(30)13-26(24)31)22-11-18(29(32,33)34)7-8-21(22)25/h7-8,11-14,20,27-28,36-38H,3-6,9-10,15-17H2,1-2H3,(H,39,40)
InChIKeyMAJDLOWABJIJNS-UHFFFAOYSA-N
MW670.49 g/mol
LogP7.11
Rot. Bonds16

About [3-(dibutylamino)-1-[1,3-dichloro-6-(trifluoromethyl)phenanthren-9-yl]-1-hydroxypropan-2-yl] 2,3-dihydroxypropyl hydrogen phosphate

[3-(dibutylamino)-1-[1,3-dichloro-6-(trifluoromethyl)phenanthren-9-yl]-1-hydroxypropan-2-yl] 2,3-dihydroxypropyl hydrogen phosphate (PubChem CID 19792903) has the molecular formula C29H37Cl2F3NO7P and a molecular weight of 670.49 g/mol. Its IUPAC name is [3-(dibutylamino)-1-[1,3-dichloro-6-(trifluoromethyl)phenanthren-9-yl]-1-hydroxypropan-2-yl] 2,3-dihydroxypropyl hydrogen phosphate.

Molecular Properties

Compound Name[3-(dibutylamino)-1-[1,3-dichloro-6-(trifluoromethyl)phenanthren-9-yl]-1-hydroxypropan-2-yl] 2,3-dihydroxypropyl hydrogen phosphate
PubChem CID19792903
Molecular FormulaC29H37Cl2F3NO7P
Molecular Weight670.49 g/mol
Exact Mass669.16
IUPAC Name[3-(dibutylamino)-1-[1,3-dichloro-6-(trifluoromethyl)phenanthren-9-yl]-1-hydroxypropan-2-yl] 2,3-dihydroxypropyl hydrogen phosphate
SMILESCCCCN(CCCC)CC(OP(=O)(O)OCC(O)CO)C(O)c1cc2c(Cl)cc(Cl)cc2c2cc(C(F)(F)F)ccc12
InChIInChI=1S/C29H37Cl2F3NO7P/c1-3-5-9-35(10-6-4-2)15-27(42-43(39,40)41-17-20(37)16-36)28(38)25-14-24-23(12-19(30)13-26(24)31)22-11-18(29(32,33)34)7-8-21(22)25/h7-8,11-14,20,27-28,36-38H,3-6,9-10,15-17H2,1-2H3,(H,39,40)
InChIKeyMAJDLOWABJIJNS-UHFFFAOYSA-N
XLogP7.11
TPSA119.69 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.49
LogP ≤ 57.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze [3-(dibutylamino)-1-[1,3-dichloro-6-(trifluoromethyl)phenanthren-9-yl]-1-hydroxypropan-2-yl] 2,3-dihydroxypropyl hydrogen phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[1-chloro-3-methyl-6-(trifluoromethyl)phenanthren-9-yl]-3-(dibutylamino)propan-1-ol
CID 162746921
1-[3-chloro-6-(trifluoromethyl)phenanthren-9-yl]-2-(dibutylamino)ethanol
CID 90668912
2-[3-(butylamino)-1-[1,3-dichloro-6-(trifluoromethyl)phenanthren-9-yl]propyl]peroxy-2-oxoethaneperoxoic acid
CID 91416785
2-(diheptylamino)-1-[3-iodo-6-(trifluoromethyl)phenanthren-9-yl]ethanol
CID 90668919
1-[3,6-bis(trifluoromethyl)phenanthren-9-yl]-4-(diheptylamino)butan-1-ol
CID 90668904
2-(dibutylamino)-1-[8-(trifluoromethyl)benzo[g][1]benzothiol-5-yl]ethanol
CID 90669397
1,3-dichloro-6-(trifluoromethyl)phenanthrene
CID 54512088
3-(butylamino)-1-[6,8-dichloro-3-(trifluoromethyl)phenanthren-9-yl]propan-1-ol
CID 58600503
1,3-dichloro-6-(trifluoromethyl)phenanthrene-9-carbaldehyde
CID 631177
2-(dibutylamino)-1-[6,8-dichloro-2-[3-(1,1-difluoroethyl)phenoxy]quinolin-4-yl]ethanol
CID 90669206
1-[3,6-bis(trifluoromethyl)phenanthren-9-yl]-2-(hexylamino)ethanol
CID 90668899
3-[5-[benzyl(butyl)amino]-2-hydroxypentyl]sulfanyl-4-(5-chloro-2-hydroxyphenyl)-6-(trifluoromethyl)-1H-quinolin-2-one
CID 11181096

Frequently Asked Questions

What is the IUPAC name of [3-(dibutylamino)-1-[1,3-dichloro-6-(trifluoromethyl)phenanthren-9-yl]-1-hydroxypropan-2-yl] 2,3-dihydroxypropyl hydrogen phosphate?
The IUPAC name of [3-(dibutylamino)-1-[1,3-dichloro-6-(trifluoromethyl)phenanthren-9-yl]-1-hydroxypropan-2-yl] 2,3-dihydroxypropyl hydrogen phosphate (CID 19792903) is [3-(dibutylamino)-1-[1,3-dichloro-6-(trifluoromethyl)phenanthren-9-yl]-1-hydroxypropan-2-yl] 2,3-dihydroxypropyl hydrogen phosphate.
What is the SMILES notation for [3-(dibutylamino)-1-[1,3-dichloro-6-(trifluoromethyl)phenanthren-9-yl]-1-hydroxypropan-2-yl] 2,3-dihydroxypropyl hydrogen phosphate?
The canonical SMILES for [3-(dibutylamino)-1-[1,3-dichloro-6-(trifluoromethyl)phenanthren-9-yl]-1-hydroxypropan-2-yl] 2,3-dihydroxypropyl hydrogen phosphate is CCCCN(CCCC)CC(OP(=O)(O)OCC(O)CO)C(O)c1cc2c(Cl)cc(Cl)cc2c2cc(C(F)(F)F)ccc12.
What is the InChIKey of [3-(dibutylamino)-1-[1,3-dichloro-6-(trifluoromethyl)phenanthren-9-yl]-1-hydroxypropan-2-yl] 2,3-dihydroxypropyl hydrogen phosphate?
The InChIKey is MAJDLOWABJIJNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37Cl2F3NO7P/c1-3-5-9-35(10-6-4-2)15-27(42-43(39,40)41-17-20(37)16-36)28(38)25-14-24-23(12-19(30)13-26(24)31)22-11-18(29(32,33)34)7-8-21(22)25/h7-8,11-14,20,27-28,36-38H,3-6,9-10,15-17H2,1-2H3,(H,39,40).
What are the key properties of [3-(dibutylamino)-1-[1,3-dichloro-6-(trifluoromethyl)phenanthren-9-yl]-1-hydroxypropan-2-yl] 2,3-dihydroxypropyl hydrogen phosphate?
[3-(dibutylamino)-1-[1,3-dichloro-6-(trifluoromethyl)phenanthren-9-yl]-1-hydroxypropan-2-yl] 2,3-dihydroxypropyl hydrogen phosphate has a molecular weight of 670.49 g/mol, XLogP of 7.11, 16 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(dibutylamino)-1-[1,3-dichloro-6-(trifluoromethyl)phenanthren-9-yl]-1-hydroxypropan-2-yl] 2,3-dihydroxypropyl hydrogen phosphate is sourced from PubChem (CID 19792903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).