1-chloro-4-(1-diethoxyphosphoryl-2-phenylethyl)naphthalene

C22H24ClO3P — CID 54302154

IUPAC1-chloro-4-(1-diethoxyphosphoryl-2-phenylethyl)naphthalene
SMILESCCOP(=O)(OCC)C(Cc1ccccc1)c1ccc(Cl)c2ccccc12
InChIInChI=1S/C22H24ClO3P/c1-3-25-27(24,26-4-2)22(16-17-10-6-5-7-11-17)20-14-15-21(23)19-13-9-8-12-18(19)20/h5-15,22H,3-4,16H2,1-2H3
InChIKeySEZFZQDBZLRTPT-UHFFFAOYSA-N
MW402.86 g/mol
LogP7.04
Rot. Bonds8

About 1-chloro-4-(1-diethoxyphosphoryl-2-phenylethyl)naphthalene

1-chloro-4-(1-diethoxyphosphoryl-2-phenylethyl)naphthalene (PubChem CID 54302154) has the molecular formula C22H24ClO3P and a molecular weight of 402.86 g/mol. Its IUPAC name is 1-chloro-4-(1-diethoxyphosphoryl-2-phenylethyl)naphthalene.

Molecular Properties

Compound Name1-chloro-4-(1-diethoxyphosphoryl-2-phenylethyl)naphthalene
PubChem CID54302154
Molecular FormulaC22H24ClO3P
Molecular Weight402.86 g/mol
Exact Mass402.12
IUPAC Name1-chloro-4-(1-diethoxyphosphoryl-2-phenylethyl)naphthalene
SMILESCCOP(=O)(OCC)C(Cc1ccccc1)c1ccc(Cl)c2ccccc12
InChIInChI=1S/C22H24ClO3P/c1-3-25-27(24,26-4-2)22(16-17-10-6-5-7-11-17)20-14-15-21(23)19-13-9-8-12-18(19)20/h5-15,22H,3-4,16H2,1-2H3
InChIKeySEZFZQDBZLRTPT-UHFFFAOYSA-N
XLogP7.04
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.86
LogP ≤ 57.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(3,4-dichlorophenyl)-1-diethoxyphosphorylethyl]-3-methyl-1-benzothiophene
CID 24948039
5-(1-diethoxyphosphoryl-2-phenylethyl)-3-methyl-1,2-oxazole
CID 15877643
2-[2-(3-chlorophenyl)-1-diethoxyphosphorylethyl]-3-methyl-1-benzothiophene
CID 24947480
4-diethoxyphosphoryl-4-naphthalen-1-ylbutanal
CID 54758130
2-diethoxyphosphoryl-2-phenylethanamine
CID 14418072
2-[2-(6-chloro-2-fluoro-3-methylphenyl)-1-diethoxyphosphorylethyl]-3-methyl-1-benzothiophene
CID 24946404
(E)-N-(1-diethoxyphosphoryl-2-phenylethyl)-1-phenylmethanimine
CID 14908454
bis(diethoxyphosphoryl)methylbenzene
CID 11132243
1-[diethoxyphosphoryl(phenyl)methyl]naphthalene
CID 101476884
(1-diethoxyphosphoryl-3-phenylpropyl) diethyl phosphate
CID 10454120
4,4-bis(diethoxyphosphoryl)butylbenzene
CID 10150860
1-diethoxyphosphoryl-3-phenylpropan-1-ol
CID 12930490

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-(1-diethoxyphosphoryl-2-phenylethyl)naphthalene?
The IUPAC name of 1-chloro-4-(1-diethoxyphosphoryl-2-phenylethyl)naphthalene (CID 54302154) is 1-chloro-4-(1-diethoxyphosphoryl-2-phenylethyl)naphthalene.
What is the SMILES notation for 1-chloro-4-(1-diethoxyphosphoryl-2-phenylethyl)naphthalene?
The canonical SMILES for 1-chloro-4-(1-diethoxyphosphoryl-2-phenylethyl)naphthalene is CCOP(=O)(OCC)C(Cc1ccccc1)c1ccc(Cl)c2ccccc12.
What is the InChIKey of 1-chloro-4-(1-diethoxyphosphoryl-2-phenylethyl)naphthalene?
The InChIKey is SEZFZQDBZLRTPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClO3P/c1-3-25-27(24,26-4-2)22(16-17-10-6-5-7-11-17)20-14-15-21(23)19-13-9-8-12-18(19)20/h5-15,22H,3-4,16H2,1-2H3.
What are the key properties of 1-chloro-4-(1-diethoxyphosphoryl-2-phenylethyl)naphthalene?
1-chloro-4-(1-diethoxyphosphoryl-2-phenylethyl)naphthalene has a molecular weight of 402.86 g/mol, XLogP of 7.04, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-(1-diethoxyphosphoryl-2-phenylethyl)naphthalene is sourced from PubChem (CID 54302154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).