6-chloro-4-diethoxyphosphoryl-2,3-dihydro-1H-cyclopenta[b]naphthalene

C17H20ClO3P — CID 71729791

IUPAC6-chloro-4-diethoxyphosphoryl-2,3-dihydro-1H-cyclopenta[b]naphthalene
SMILESCCOP(=O)(OCC)c1c2c(cc3ccc(Cl)cc13)CCC2
InChIInChI=1S/C17H20ClO3P/c1-3-20-22(19,21-4-2)17-15-7-5-6-12(15)10-13-8-9-14(18)11-16(13)17/h8-11H,3-7H2,1-2H3
InChIKeyGCZLAGKBSIULMR-UHFFFAOYSA-N
MW338.77 g/mol
LogP4.87
Rot. Bonds5

About 6-chloro-4-diethoxyphosphoryl-2,3-dihydro-1H-cyclopenta[b]naphthalene

6-chloro-4-diethoxyphosphoryl-2,3-dihydro-1H-cyclopenta[b]naphthalene (PubChem CID 71729791) has the molecular formula C17H20ClO3P and a molecular weight of 338.77 g/mol. Its IUPAC name is 6-chloro-4-diethoxyphosphoryl-2,3-dihydro-1H-cyclopenta[b]naphthalene.

Molecular Properties

Compound Name6-chloro-4-diethoxyphosphoryl-2,3-dihydro-1H-cyclopenta[b]naphthalene
PubChem CID71729791
Molecular FormulaC17H20ClO3P
Molecular Weight338.77 g/mol
Exact Mass338.08
IUPAC Name6-chloro-4-diethoxyphosphoryl-2,3-dihydro-1H-cyclopenta[b]naphthalene
SMILESCCOP(=O)(OCC)c1c2c(cc3ccc(Cl)cc13)CCC2
InChIInChI=1S/C17H20ClO3P/c1-3-20-22(19,21-4-2)17-15-7-5-6-12(15)10-13-8-9-14(18)11-16(13)17/h8-11H,3-7H2,1-2H3
InChIKeyGCZLAGKBSIULMR-UHFFFAOYSA-N
XLogP4.87
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.77
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-diethoxyphosphoryl-2,3-dihydro-1H-cyclopenta[b]naphthalene?
The IUPAC name of 6-chloro-4-diethoxyphosphoryl-2,3-dihydro-1H-cyclopenta[b]naphthalene (CID 71729791) is 6-chloro-4-diethoxyphosphoryl-2,3-dihydro-1H-cyclopenta[b]naphthalene.
What is the SMILES notation for 6-chloro-4-diethoxyphosphoryl-2,3-dihydro-1H-cyclopenta[b]naphthalene?
The canonical SMILES for 6-chloro-4-diethoxyphosphoryl-2,3-dihydro-1H-cyclopenta[b]naphthalene is CCOP(=O)(OCC)c1c2c(cc3ccc(Cl)cc13)CCC2.
What is the InChIKey of 6-chloro-4-diethoxyphosphoryl-2,3-dihydro-1H-cyclopenta[b]naphthalene?
The InChIKey is GCZLAGKBSIULMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClO3P/c1-3-20-22(19,21-4-2)17-15-7-5-6-12(15)10-13-8-9-14(18)11-16(13)17/h8-11H,3-7H2,1-2H3.
What are the key properties of 6-chloro-4-diethoxyphosphoryl-2,3-dihydro-1H-cyclopenta[b]naphthalene?
6-chloro-4-diethoxyphosphoryl-2,3-dihydro-1H-cyclopenta[b]naphthalene has a molecular weight of 338.77 g/mol, XLogP of 4.87, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-diethoxyphosphoryl-2,3-dihydro-1H-cyclopenta[b]naphthalene is sourced from PubChem (CID 71729791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).