prop-2-enyl 7-[[[[(2S)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]methyl]naphthalene-2-carboxylate

C30H36NO6P — CID 170039224

IUPACprop-2-enyl 7-[[[[(2S)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]methyl]naphthalene-2-carboxylate
SMILESC=CCOC(=O)c1ccc2ccc(CP(=O)(N[C@@H](C)C(=O)OCC(CC)CC)Oc3ccccc3)cc2c1
InChIInChI=1S/C30H36NO6P/c1-5-17-35-30(33)26-16-15-25-14-13-24(18-27(25)19-26)21-38(34,37-28-11-9-8-10-12-28)31-22(4)29(32)36-20-23(6-2)7-3/h5,8-16,18-19,22-23H,1,6-7,17,20-21H2,2-4H3,(H,31,34)/t22-,38?/m0/s1
InChIKeyKBWHQOOMUWKPSC-CJAHMYNBSA-N
MW537.59 g/mol
LogP6.91
Rot. Bonds14

About prop-2-enyl 7-[[[[(2S)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]methyl]naphthalene-2-carboxylate

prop-2-enyl 7-[[[[(2S)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]methyl]naphthalene-2-carboxylate (PubChem CID 170039224) has the molecular formula C30H36NO6P and a molecular weight of 537.59 g/mol. Its IUPAC name is prop-2-enyl 7-[[[[(2S)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]methyl]naphthalene-2-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 7-[[[[(2S)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]methyl]naphthalene-2-carboxylate
PubChem CID170039224
Molecular FormulaC30H36NO6P
Molecular Weight537.59 g/mol
Exact Mass537.23
IUPAC Nameprop-2-enyl 7-[[[[(2S)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]methyl]naphthalene-2-carboxylate
SMILESC=CCOC(=O)c1ccc2ccc(CP(=O)(N[C@@H](C)C(=O)OCC(CC)CC)Oc3ccccc3)cc2c1
InChIInChI=1S/C30H36NO6P/c1-5-17-35-30(33)26-16-15-25-14-13-24(18-27(25)19-26)21-38(34,37-28-11-9-8-10-12-28)31-22(4)29(32)36-20-23(6-2)7-3/h5,8-16,18-19,22-23H,1,6-7,17,20-21H2,2-4H3,(H,31,34)/t22-,38?/m0/s1
InChIKeyKBWHQOOMUWKPSC-CJAHMYNBSA-N
XLogP6.91
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.59
LogP ≤ 56.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-butoxy-1-oxopropan-2-yl]amino]-naphthalen-1-yloxyphosphoryl]methyl]naphthalene-2-carboxylate
CID 170039228
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
prop-2-enyl 7-(diethoxyphosphorylmethyl)naphthalene-2-carboxylate
CID 168982141
2-ethylbutyl (2S)-2-[[(2,3,4,5,6-pentafluorophenyl)-phenoxyphosphoryl]amino]propanoate
CID 168841280
2-methylbutyl (2S)-2-[[methyl(phenoxy)phosphoryl]amino]propanoate
CID 126693124
2-ethylbutyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 121304098
propan-2-yl 2-[[ethyl(phenoxy)phosphoryl]amino]propanoate
CID 123570379
5-[[[[1-[(3,3-difluorocyclobutyl)methoxy]-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]methyl]-1-benzothiophene-2-carboxylic acid
CID 178108801
ethyl 2-[[2-methylpropyl(phenoxy)phosphoryl]amino]propanoate
CID 134359855
4-[[[(2S)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxy-N-methoxybenzeneamine oxide
CID 163535097
2-methylbutyl naphthalene-2-carboxylate
CID 21339899

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 7-[[[[(2S)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]methyl]naphthalene-2-carboxylate?
The IUPAC name of prop-2-enyl 7-[[[[(2S)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]methyl]naphthalene-2-carboxylate (CID 170039224) is prop-2-enyl 7-[[[[(2S)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]methyl]naphthalene-2-carboxylate.
What is the SMILES notation for prop-2-enyl 7-[[[[(2S)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]methyl]naphthalene-2-carboxylate?
The canonical SMILES for prop-2-enyl 7-[[[[(2S)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]methyl]naphthalene-2-carboxylate is C=CCOC(=O)c1ccc2ccc(CP(=O)(N[C@@H](C)C(=O)OCC(CC)CC)Oc3ccccc3)cc2c1.
What is the InChIKey of prop-2-enyl 7-[[[[(2S)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]methyl]naphthalene-2-carboxylate?
The InChIKey is KBWHQOOMUWKPSC-CJAHMYNBSA-N. The full InChI is InChI=1S/C30H36NO6P/c1-5-17-35-30(33)26-16-15-25-14-13-24(18-27(25)19-26)21-38(34,37-28-11-9-8-10-12-28)31-22(4)29(32)36-20-23(6-2)7-3/h5,8-16,18-19,22-23H,1,6-7,17,20-21H2,2-4H3,(H,31,34)/t22-,38?/m0/s1.
What are the key properties of prop-2-enyl 7-[[[[(2S)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]methyl]naphthalene-2-carboxylate?
prop-2-enyl 7-[[[[(2S)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]methyl]naphthalene-2-carboxylate has a molecular weight of 537.59 g/mol, XLogP of 6.91, 14 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-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]methyl]naphthalene-2-carboxylate is sourced from PubChem (CID 170039224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).