1-pentylnaphtho[2,1-d][1,3,2]benzodioxaphosphepine

C21H21O2P — CID 71164953

IUPAC1-pentylnaphtho[2,1-d][1,3,2]benzodioxaphosphepine
SMILESCCCCCc1cccc2o[pH]oc3ccc4ccccc4c3c12
InChIInChI=1S/C21H21O2P/c1-2-3-4-9-16-10-7-12-18-20(16)21-17-11-6-5-8-15(17)13-14-19(21)23-24-22-18/h5-8,10-14,24H,2-4,9H2,1H3
InChIKeyNRNSHUHAQDNJGU-UHFFFAOYSA-N
MW336.37 g/mol
LogP7.22
Rot. Bonds4

About 1-pentylnaphtho[2,1-d][1,3,2]benzodioxaphosphepine

1-pentylnaphtho[2,1-d][1,3,2]benzodioxaphosphepine (PubChem CID 71164953) has the molecular formula C21H21O2P and a molecular weight of 336.37 g/mol. Its IUPAC name is 1-pentylnaphtho[2,1-d][1,3,2]benzodioxaphosphepine.

Molecular Properties

Compound Name1-pentylnaphtho[2,1-d][1,3,2]benzodioxaphosphepine
PubChem CID71164953
Molecular FormulaC21H21O2P
Molecular Weight336.37 g/mol
Exact Mass336.13
IUPAC Name1-pentylnaphtho[2,1-d][1,3,2]benzodioxaphosphepine
SMILESCCCCCc1cccc2o[pH]oc3ccc4ccccc4c3c12
InChIInChI=1S/C21H21O2P/c1-2-3-4-9-16-10-7-12-18-20(16)21-17-11-6-5-8-15(17)13-14-19(21)23-24-22-18/h5-8,10-14,24H,2-4,9H2,1H3
InChIKeyNRNSHUHAQDNJGU-UHFFFAOYSA-N
XLogP7.22
TPSA26.28 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.37
LogP ≤ 57.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-pentylnaphtho[2,1-d][1,3,2]benzodioxaphosphepine 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-tetradecylnaphthalene
CID 14402128
1-propylnaphtho[2,1-b][1]benzofuran
CID 164945584
3-dodecyltridecacyclo[34.6.6.02,7.08,41.09,14.015,40.016,21.022,39.023,28.029,38.030,35.037,42.043,48]octatetraconta-1(42),2,4,6,8(41),9,11,13,15(40),16,18,20,22(39),23,25,27,29(38),30,32,34,36,43,45,47-tetracosaene
CID 159324779
potassium;hydride;1-octylnaphthalene
CID 173443599
(8-pentylnaphthalen-1-yl)methanol
CID 101074092
1-butylnaphthalene;ethane
CID 142087052
2-pentylnaphthalene-1-carboxylic acid
CID 67806914
1-pentylnaphthalene;sulfuric acid
CID 172842201
8-butylbenzo[e]pyrene
CID 150037437
1,7-di(nonyl)naphthalene
CID 173372724
4-butylanthra[2,1-b][1]benzofuran
CID 89117277
2-butyl-1-(2-butylnaphthalen-1-yl)naphthalene
CID 59129933

Frequently Asked Questions

What is the IUPAC name of 1-pentylnaphtho[2,1-d][1,3,2]benzodioxaphosphepine?
The IUPAC name of 1-pentylnaphtho[2,1-d][1,3,2]benzodioxaphosphepine (CID 71164953) is 1-pentylnaphtho[2,1-d][1,3,2]benzodioxaphosphepine.
What is the SMILES notation for 1-pentylnaphtho[2,1-d][1,3,2]benzodioxaphosphepine?
The canonical SMILES for 1-pentylnaphtho[2,1-d][1,3,2]benzodioxaphosphepine is CCCCCc1cccc2o[pH]oc3ccc4ccccc4c3c12.
What is the InChIKey of 1-pentylnaphtho[2,1-d][1,3,2]benzodioxaphosphepine?
The InChIKey is NRNSHUHAQDNJGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21O2P/c1-2-3-4-9-16-10-7-12-18-20(16)21-17-11-6-5-8-15(17)13-14-19(21)23-24-22-18/h5-8,10-14,24H,2-4,9H2,1H3.
What are the key properties of 1-pentylnaphtho[2,1-d][1,3,2]benzodioxaphosphepine?
1-pentylnaphtho[2,1-d][1,3,2]benzodioxaphosphepine has a molecular weight of 336.37 g/mol, XLogP of 7.22, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pentylnaphtho[2,1-d][1,3,2]benzodioxaphosphepine is sourced from PubChem (CID 71164953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).