[2-(naphthalen-1-ylmethyl)-3-phosphonopropyl]phosphonic acid

C14H18O6P2 — CID 88666663

IUPAC[2-(naphthalen-1-ylmethyl)-3-phosphonopropyl]phosphonic acid
SMILESO=P(O)(O)CC(Cc1cccc2ccccc12)CP(=O)(O)O
InChIInChI=1S/C14H18O6P2/c15-21(16,17)9-11(10-22(18,19)20)8-13-6-3-5-12-4-1-2-7-14(12)13/h1-7,11H,8-10H2,(H2,15,16,17)(H2,18,19,20)
InChIKeyFNIDHFKBHKBCKY-UHFFFAOYSA-N
MW344.24 g/mol
LogP2.35
Rot. Bonds6

About [2-(naphthalen-1-ylmethyl)-3-phosphonopropyl]phosphonic acid

[2-(naphthalen-1-ylmethyl)-3-phosphonopropyl]phosphonic acid (PubChem CID 88666663) has the molecular formula C14H18O6P2 and a molecular weight of 344.24 g/mol. Its IUPAC name is [2-(naphthalen-1-ylmethyl)-3-phosphonopropyl]phosphonic acid.

Molecular Properties

Compound Name[2-(naphthalen-1-ylmethyl)-3-phosphonopropyl]phosphonic acid
PubChem CID88666663
Molecular FormulaC14H18O6P2
Molecular Weight344.24 g/mol
Exact Mass344.06
IUPAC Name[2-(naphthalen-1-ylmethyl)-3-phosphonopropyl]phosphonic acid
SMILESO=P(O)(O)CC(Cc1cccc2ccccc12)CP(=O)(O)O
InChIInChI=1S/C14H18O6P2/c15-21(16,17)9-11(10-22(18,19)20)8-13-6-3-5-12-4-1-2-7-14(12)13/h1-7,11H,8-10H2,(H2,15,16,17)(H2,18,19,20)
InChIKeyFNIDHFKBHKBCKY-UHFFFAOYSA-N
XLogP2.35
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.24
LogP ≤ 52.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-3-naphthalen-1-ylpropan-1-ol
CID 57252069
1-chloro-2-naphthalen-1-ylethanol
CID 54087449
3-amino-4-naphthalen-1-ylbutanoic acid
CID 53395054
(2S)-3-naphthalen-1-yl-2-(naphthalen-1-ylmethylamino)propanoic acid
CID 18728959
1-[2-(chloromethyl)butyl]naphthalene
CID 66034781
2-(naphthalen-1-ylmethyl)-N-propan-2-ylbutan-1-amine
CID 62531157
(4S)-4-amino-5-naphthalen-1-ylpentanoic acid
CID 66644807
(2S)-1-naphthalen-1-ylbutan-2-amine
CID 178163209
2-methyl-3-naphthalen-1-ylpropane-1,1-diol
CID 20647931
3-amino-4-naphthalen-1-ylbutan-2-one
CID 90132705
(2R)-2-(hydroxymethyl)-3-naphthalen-1-ylpropanoic acid
CID 10466391
(2S)-2-(azaniumylmethyl)-3-naphthalen-1-ylpropanoate
CID 29061426

Frequently Asked Questions

What is the IUPAC name of [2-(naphthalen-1-ylmethyl)-3-phosphonopropyl]phosphonic acid?
The IUPAC name of [2-(naphthalen-1-ylmethyl)-3-phosphonopropyl]phosphonic acid (CID 88666663) is [2-(naphthalen-1-ylmethyl)-3-phosphonopropyl]phosphonic acid.
What is the SMILES notation for [2-(naphthalen-1-ylmethyl)-3-phosphonopropyl]phosphonic acid?
The canonical SMILES for [2-(naphthalen-1-ylmethyl)-3-phosphonopropyl]phosphonic acid is O=P(O)(O)CC(Cc1cccc2ccccc12)CP(=O)(O)O.
What is the InChIKey of [2-(naphthalen-1-ylmethyl)-3-phosphonopropyl]phosphonic acid?
The InChIKey is FNIDHFKBHKBCKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O6P2/c15-21(16,17)9-11(10-22(18,19)20)8-13-6-3-5-12-4-1-2-7-14(12)13/h1-7,11H,8-10H2,(H2,15,16,17)(H2,18,19,20).
What are the key properties of [2-(naphthalen-1-ylmethyl)-3-phosphonopropyl]phosphonic acid?
[2-(naphthalen-1-ylmethyl)-3-phosphonopropyl]phosphonic acid has a molecular weight of 344.24 g/mol, XLogP of 2.35, 6 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(naphthalen-1-ylmethyl)-3-phosphonopropyl]phosphonic acid is sourced from PubChem (CID 88666663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).