prop-2-enyl 7-[[[[(2S)-1-butoxy-1-oxopropan-2-yl]amino]-naphthalen-1-yloxyphosphoryl]methyl]naphthalene-2-carboxylate

C32H34NO6P — CID 170039228

IUPACprop-2-enyl 7-[[[[(2S)-1-butoxy-1-oxopropan-2-yl]amino]-naphthalen-1-yloxyphosphoryl]methyl]naphthalene-2-carboxylate
SMILESC=CCOC(=O)c1ccc2ccc(CP(=O)(N[C@@H](C)C(=O)OCCCC)Oc3cccc4ccccc34)cc2c1
InChIInChI=1S/C32H34NO6P/c1-4-6-19-38-31(34)23(3)33-40(36,39-30-13-9-11-26-10-7-8-12-29(26)30)22-24-14-15-25-16-17-27(21-28(25)20-24)32(35)37-18-5-2/h5,7-17,20-21,23H,2,4,6,18-19,22H2,1,3H3,(H,33,36)/t23-,40?/m0/s1
InChIKeyJIOCXMHMPGQMAL-RVSAPWAISA-N
MW559.60 g/mol
LogP7.43
Rot. Bonds13

About prop-2-enyl 7-[[[[(2S)-1-butoxy-1-oxopropan-2-yl]amino]-naphthalen-1-yloxyphosphoryl]methyl]naphthalene-2-carboxylate

prop-2-enyl 7-[[[[(2S)-1-butoxy-1-oxopropan-2-yl]amino]-naphthalen-1-yloxyphosphoryl]methyl]naphthalene-2-carboxylate (PubChem CID 170039228) has the molecular formula C32H34NO6P and a molecular weight of 559.60 g/mol. Its IUPAC name is prop-2-enyl 7-[[[[(2S)-1-butoxy-1-oxopropan-2-yl]amino]-naphthalen-1-yloxyphosphoryl]methyl]naphthalene-2-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 7-[[[[(2S)-1-butoxy-1-oxopropan-2-yl]amino]-naphthalen-1-yloxyphosphoryl]methyl]naphthalene-2-carboxylate
PubChem CID170039228
Molecular FormulaC32H34NO6P
Molecular Weight559.60 g/mol
Exact Mass559.21
IUPAC Nameprop-2-enyl 7-[[[[(2S)-1-butoxy-1-oxopropan-2-yl]amino]-naphthalen-1-yloxyphosphoryl]methyl]naphthalene-2-carboxylate
SMILESC=CCOC(=O)c1ccc2ccc(CP(=O)(N[C@@H](C)C(=O)OCCCC)Oc3cccc4ccccc34)cc2c1
InChIInChI=1S/C32H34NO6P/c1-4-6-19-38-31(34)23(3)33-40(36,39-30-13-9-11-26-10-7-8-12-29(26)30)22-24-14-15-25-16-17-27(21-28(25)20-24)32(35)37-18-5-2/h5,7-17,20-21,23H,2,4,6,18-19,22H2,1,3H3,(H,33,36)/t23-,40?/m0/s1
InChIKeyJIOCXMHMPGQMAL-RVSAPWAISA-N
XLogP7.43
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.60
LogP ≤ 57.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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
butyl (2S)-2-[[chloro(naphthalen-1-yloxy)phosphoryl]amino]propanoate
CID 59483399
prop-2-enyl 7-(diethoxyphosphorylmethyl)naphthalene-2-carboxylate
CID 168982141
propan-2-yl 2-[[(7-carbamoylnaphthalen-2-yl)methyl-phenoxyphosphoryl]amino]propanoate
CID 168980703
prop-2-enyl 5-[[[[(2S)-1-[(2R)-butan-2-yl]oxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]methyl]-1-benzothiophene-2-carboxylate
CID 170038415
butyl 2-methyl-3-naphthalen-2-ylpropanoate
CID 102047735
butyl (2S)-2-acetamido-3-naphthalen-2-ylpropanoate
CID 102138109
2,2-dimethylpropyl (2R)-2-[[methyl(naphthalen-1-yloxy)phosphoryl]amino]propanoate
CID 122532077
propyl 2-[[(2-formyl-1-benzothiophen-5-yl)methyl-(2,2,2-trifluoroethoxy)phosphoryl]amino]propanoate
CID 178108534
3-chloropropyl 2-[[(2-methyl-3-oxobutoxy)-naphthalen-1-yloxyphosphoryl]amino]propanoate
CID 123688107
(4-ethylphenyl) naphthalen-1-yl naphthalen-2-yl phosphate
CID 139980305
butyl (2S)-2-benzamidopropanoate
CID 14654754

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 7-[[[[(2S)-1-butoxy-1-oxopropan-2-yl]amino]-naphthalen-1-yloxyphosphoryl]methyl]naphthalene-2-carboxylate?
The IUPAC name of prop-2-enyl 7-[[[[(2S)-1-butoxy-1-oxopropan-2-yl]amino]-naphthalen-1-yloxyphosphoryl]methyl]naphthalene-2-carboxylate (CID 170039228) is prop-2-enyl 7-[[[[(2S)-1-butoxy-1-oxopropan-2-yl]amino]-naphthalen-1-yloxyphosphoryl]methyl]naphthalene-2-carboxylate.
What is the SMILES notation for prop-2-enyl 7-[[[[(2S)-1-butoxy-1-oxopropan-2-yl]amino]-naphthalen-1-yloxyphosphoryl]methyl]naphthalene-2-carboxylate?
The canonical SMILES for prop-2-enyl 7-[[[[(2S)-1-butoxy-1-oxopropan-2-yl]amino]-naphthalen-1-yloxyphosphoryl]methyl]naphthalene-2-carboxylate is C=CCOC(=O)c1ccc2ccc(CP(=O)(N[C@@H](C)C(=O)OCCCC)Oc3cccc4ccccc34)cc2c1.
What is the InChIKey of prop-2-enyl 7-[[[[(2S)-1-butoxy-1-oxopropan-2-yl]amino]-naphthalen-1-yloxyphosphoryl]methyl]naphthalene-2-carboxylate?
The InChIKey is JIOCXMHMPGQMAL-RVSAPWAISA-N. The full InChI is InChI=1S/C32H34NO6P/c1-4-6-19-38-31(34)23(3)33-40(36,39-30-13-9-11-26-10-7-8-12-29(26)30)22-24-14-15-25-16-17-27(21-28(25)20-24)32(35)37-18-5-2/h5,7-17,20-21,23H,2,4,6,18-19,22H2,1,3H3,(H,33,36)/t23-,40?/m0/s1.
What are the key properties of prop-2-enyl 7-[[[[(2S)-1-butoxy-1-oxopropan-2-yl]amino]-naphthalen-1-yloxyphosphoryl]methyl]naphthalene-2-carboxylate?
prop-2-enyl 7-[[[[(2S)-1-butoxy-1-oxopropan-2-yl]amino]-naphthalen-1-yloxyphosphoryl]methyl]naphthalene-2-carboxylate has a molecular weight of 559.60 g/mol, XLogP of 7.43, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 7-[[[[(2S)-1-butoxy-1-oxopropan-2-yl]amino]-naphthalen-1-yloxyphosphoryl]methyl]naphthalene-2-carboxylate is sourced from PubChem (CID 170039228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).