prop-2-enyl 7-(diethoxyphosphorylmethyl)naphthalene-2-carboxylate

C19H23O5P — CID 168982141

IUPACprop-2-enyl 7-(diethoxyphosphorylmethyl)naphthalene-2-carboxylate
SMILESC=CCOC(=O)c1ccc2ccc(CP(=O)(OCC)OCC)cc2c1
InChIInChI=1S/C19H23O5P/c1-4-11-22-19(20)17-10-9-16-8-7-15(12-18(16)13-17)14-25(21,23-5-2)24-6-3/h4,7-10,12-13H,1,5-6,11,14H2,2-3H3
InChIKeyZOMHNFAXGUVNFT-UHFFFAOYSA-N
MW362.36 g/mol
LogP4.95
Rot. Bonds9

About prop-2-enyl 7-(diethoxyphosphorylmethyl)naphthalene-2-carboxylate

prop-2-enyl 7-(diethoxyphosphorylmethyl)naphthalene-2-carboxylate (PubChem CID 168982141) has the molecular formula C19H23O5P and a molecular weight of 362.36 g/mol. Its IUPAC name is prop-2-enyl 7-(diethoxyphosphorylmethyl)naphthalene-2-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 7-(diethoxyphosphorylmethyl)naphthalene-2-carboxylate
PubChem CID168982141
Molecular FormulaC19H23O5P
Molecular Weight362.36 g/mol
Exact Mass362.13
IUPAC Nameprop-2-enyl 7-(diethoxyphosphorylmethyl)naphthalene-2-carboxylate
SMILESC=CCOC(=O)c1ccc2ccc(CP(=O)(OCC)OCC)cc2c1
InChIInChI=1S/C19H23O5P/c1-4-11-22-19(20)17-10-9-16-8-7-15(12-18(16)13-17)14-25(21,23-5-2)24-6-3/h4,7-10,12-13H,1,5-6,11,14H2,2-3H3
InChIKeyZOMHNFAXGUVNFT-UHFFFAOYSA-N
XLogP4.95
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.36
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

prop-2-enyl 7-[[[[(2S)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]methyl]naphthalene-2-carboxylate
CID 170039224
N-[4-(diethoxyphosphorylmethyl)phenyl]naphthalene-2-carboxamide
CID 19700500
1-(7-prop-2-enoxycarbonylnaphthalen-2-yl)ethylphosphonous acid
CID 168981668
methyl 5-amino-7-(diethoxyphosphorylmethyl)naphthalene-2-carboxylate
CID 169170687
prop-2-enyl 7-[[[[(2S)-1-butoxy-1-oxopropan-2-yl]amino]-naphthalen-1-yloxyphosphoryl]methyl]naphthalene-2-carboxylate
CID 170039228
prop-2-enyl 6-prop-2-enoxynaphthalene-2-carboxylate
CID 90322332
benzyl 3-(diethoxyphosphorylmethyl)benzoate
CID 10926532
2-diethoxyphosphoryl-1-naphthalen-2-ylethanone
CID 177460457
methyl 6-prop-2-enylnaphthalene-2-carboxylate
CID 163936800
prop-2-enyl 3-bromo-4-ethoxybenzoate
CID 54793268
benzene;bis(prop-2-enyl) benzene-1,3-dicarboxylate
CID 175510564
prop-2-enyl 6-hydroxy-5-prop-2-enylnaphthalene-2-carboxylate
CID 90322329

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 7-(diethoxyphosphorylmethyl)naphthalene-2-carboxylate?
The IUPAC name of prop-2-enyl 7-(diethoxyphosphorylmethyl)naphthalene-2-carboxylate (CID 168982141) is prop-2-enyl 7-(diethoxyphosphorylmethyl)naphthalene-2-carboxylate.
What is the SMILES notation for prop-2-enyl 7-(diethoxyphosphorylmethyl)naphthalene-2-carboxylate?
The canonical SMILES for prop-2-enyl 7-(diethoxyphosphorylmethyl)naphthalene-2-carboxylate is C=CCOC(=O)c1ccc2ccc(CP(=O)(OCC)OCC)cc2c1.
What is the InChIKey of prop-2-enyl 7-(diethoxyphosphorylmethyl)naphthalene-2-carboxylate?
The InChIKey is ZOMHNFAXGUVNFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23O5P/c1-4-11-22-19(20)17-10-9-16-8-7-15(12-18(16)13-17)14-25(21,23-5-2)24-6-3/h4,7-10,12-13H,1,5-6,11,14H2,2-3H3.
What are the key properties of prop-2-enyl 7-(diethoxyphosphorylmethyl)naphthalene-2-carboxylate?
prop-2-enyl 7-(diethoxyphosphorylmethyl)naphthalene-2-carboxylate has a molecular weight of 362.36 g/mol, XLogP of 4.95, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 7-(diethoxyphosphorylmethyl)naphthalene-2-carboxylate is sourced from PubChem (CID 168982141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).