benzyl 3-[chloro(naphthalen-1-yloxy)phosphoryl]-2-methylpropanoate

C21H20ClO4P — CID 76786008

IUPACbenzyl 3-[chloro(naphthalen-1-yloxy)phosphoryl]-2-methylpropanoate
SMILESCC(CP(=O)(Cl)Oc1cccc2ccccc12)C(=O)OCc1ccccc1
InChIInChI=1S/C21H20ClO4P/c1-16(21(23)25-14-17-8-3-2-4-9-17)15-27(22,24)26-20-13-7-11-18-10-5-6-12-19(18)20/h2-13,16H,14-15H2,1H3
InChIKeyQXMITIUENNXCCR-UHFFFAOYSA-N
MW402.81 g/mol
LogP6.03
Rot. Bonds7

About benzyl 3-[chloro(naphthalen-1-yloxy)phosphoryl]-2-methylpropanoate

benzyl 3-[chloro(naphthalen-1-yloxy)phosphoryl]-2-methylpropanoate (PubChem CID 76786008) has the molecular formula C21H20ClO4P and a molecular weight of 402.81 g/mol. Its IUPAC name is benzyl 3-[chloro(naphthalen-1-yloxy)phosphoryl]-2-methylpropanoate.

Molecular Properties

Compound Namebenzyl 3-[chloro(naphthalen-1-yloxy)phosphoryl]-2-methylpropanoate
PubChem CID76786008
Molecular FormulaC21H20ClO4P
Molecular Weight402.81 g/mol
Exact Mass402.08
IUPAC Namebenzyl 3-[chloro(naphthalen-1-yloxy)phosphoryl]-2-methylpropanoate
SMILESCC(CP(=O)(Cl)Oc1cccc2ccccc12)C(=O)OCc1ccccc1
InChIInChI=1S/C21H20ClO4P/c1-16(21(23)25-14-17-8-3-2-4-9-17)15-27(22,24)26-20-13-7-11-18-10-5-6-12-19(18)20/h2-13,16H,14-15H2,1H3
InChIKeyQXMITIUENNXCCR-UHFFFAOYSA-N
XLogP6.03
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.81
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl (2S)-2-[[naphthalen-1-yloxy(phenoxy)phosphoryl]amino]propanoate
CID 146653962
methyl (2S)-2-[[chloro(naphthalen-1-yloxy)phosphoryl]amino]-3-phenylpropanoate
CID 11502299
benzyl (2S)-2-[[[4-chloro-2-(trifluoromethyl)phenoxy]-naphthalen-1-yloxyphosphoryl]amino]propanoate
CID 146655073
benzyl (2S)-2-[[[2-chloro-6-(trifluoromethyl)phenoxy]-naphthalen-1-yloxyphosphoryl]amino]propanoate
CID 146655074
methyl (2S)-3-[chloro(phenoxy)phosphoryl]-2-methylpropanoate
CID 58475101
benzyl (2R)-3-hydroxy-2-methylpropanoate
CID 102381310
(3S)-3-[[chloro(naphthalen-1-yloxy)phosphoryl]amino]butan-2-one
CID 58369210
benzyl 3-[cyclopropyl(methyl)amino]-2-methylpropanoate
CID 106484239
benzyl (3R)-3-naphthalen-1-ylbutanoate
CID 170621952
benzyl (2S)-2-[[[2-bromo-6-(trifluoromethyl)phenoxy]-naphthalen-1-yloxyphosphoryl]amino]propanoate;benzyl (2S)-2-[[[4-bromo-2-(trifluoromethyl)phenoxy]-naphthalen-1-yloxyphosphoryl]amino]propanoate
CID 160531392
benzyl 3-[2-ethylpentyl(methyl)phosphoryl]-2-methylpropanoate
CID 59035937
benzyl (2S)-2-aminopropanoate
CID 726858

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[chloro(naphthalen-1-yloxy)phosphoryl]-2-methylpropanoate?
The IUPAC name of benzyl 3-[chloro(naphthalen-1-yloxy)phosphoryl]-2-methylpropanoate (CID 76786008) is benzyl 3-[chloro(naphthalen-1-yloxy)phosphoryl]-2-methylpropanoate.
What is the SMILES notation for benzyl 3-[chloro(naphthalen-1-yloxy)phosphoryl]-2-methylpropanoate?
The canonical SMILES for benzyl 3-[chloro(naphthalen-1-yloxy)phosphoryl]-2-methylpropanoate is CC(CP(=O)(Cl)Oc1cccc2ccccc12)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 3-[chloro(naphthalen-1-yloxy)phosphoryl]-2-methylpropanoate?
The InChIKey is QXMITIUENNXCCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClO4P/c1-16(21(23)25-14-17-8-3-2-4-9-17)15-27(22,24)26-20-13-7-11-18-10-5-6-12-19(18)20/h2-13,16H,14-15H2,1H3.
What are the key properties of benzyl 3-[chloro(naphthalen-1-yloxy)phosphoryl]-2-methylpropanoate?
benzyl 3-[chloro(naphthalen-1-yloxy)phosphoryl]-2-methylpropanoate has a molecular weight of 402.81 g/mol, XLogP of 6.03, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[chloro(naphthalen-1-yloxy)phosphoryl]-2-methylpropanoate is sourced from PubChem (CID 76786008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).