phenyl 3-fluoro-4-[[[(2R)-1-hydroxy-4-methylpentan-2-yl]-prop-2-enylamino]methyl]-2,5-dimethyl-6-phenylmethoxybenzoate

C32H38FNO4 — CID 58493309

IUPACphenyl 3-fluoro-4-[[[(2R)-1-hydroxy-4-methylpentan-2-yl]-prop-2-enylamino]methyl]-2,5-dimethyl-6-phenylmethoxybenzoate
SMILESC=CCN(Cc1c(C)c(OCc2ccccc2)c(C(=O)Oc2ccccc2)c(C)c1F)[C@@H](CO)CC(C)C
InChIInChI=1S/C32H38FNO4/c1-6-17-34(26(20-35)18-22(2)3)19-28-23(4)31(37-21-25-13-9-7-10-14-25)29(24(5)30(28)33)32(36)38-27-15-11-8-12-16-27/h6-16,22,26,35H,1,17-21H2,2-5H3/t26-/m1/s1
InChIKeyBOVHILBZEQTXHX-AREMUKBSSA-N
MW519.66 g/mol
LogP6.64
Rot. Bonds13

About phenyl 3-fluoro-4-[[[(2R)-1-hydroxy-4-methylpentan-2-yl]-prop-2-enylamino]methyl]-2,5-dimethyl-6-phenylmethoxybenzoate

phenyl 3-fluoro-4-[[[(2R)-1-hydroxy-4-methylpentan-2-yl]-prop-2-enylamino]methyl]-2,5-dimethyl-6-phenylmethoxybenzoate (PubChem CID 58493309) has the molecular formula C32H38FNO4 and a molecular weight of 519.66 g/mol. Its IUPAC name is phenyl 3-fluoro-4-[[[(2R)-1-hydroxy-4-methylpentan-2-yl]-prop-2-enylamino]methyl]-2,5-dimethyl-6-phenylmethoxybenzoate.

Molecular Properties

Compound Namephenyl 3-fluoro-4-[[[(2R)-1-hydroxy-4-methylpentan-2-yl]-prop-2-enylamino]methyl]-2,5-dimethyl-6-phenylmethoxybenzoate
PubChem CID58493309
Molecular FormulaC32H38FNO4
Molecular Weight519.66 g/mol
Exact Mass519.28
IUPAC Namephenyl 3-fluoro-4-[[[(2R)-1-hydroxy-4-methylpentan-2-yl]-prop-2-enylamino]methyl]-2,5-dimethyl-6-phenylmethoxybenzoate
SMILESC=CCN(Cc1c(C)c(OCc2ccccc2)c(C(=O)Oc2ccccc2)c(C)c1F)[C@@H](CO)CC(C)C
InChIInChI=1S/C32H38FNO4/c1-6-17-34(26(20-35)18-22(2)3)19-28-23(4)31(37-21-25-13-9-7-10-14-25)29(24(5)30(28)33)32(36)38-27-15-11-8-12-16-27/h6-16,22,26,35H,1,17-21H2,2-5H3/t26-/m1/s1
InChIKeyBOVHILBZEQTXHX-AREMUKBSSA-N
XLogP6.64
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.66
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

phenyl 3-fluoro-4-(2-hydroxybutyl)-2,5-dimethyl-6-phenylmethoxybenzoate
CID 121288066
phenyl 4,5-bis(chloromethyl)-3-fluoro-2-methyl-6-phenylmethoxybenzoate
CID 58493226
phenyl 3,5-difluoro-4-formyl-2-methyl-6-phenylmethoxybenzoate
CID 126596819
phenyl 7-fluoro-6-methyl-4-phenylmethoxy-2-prop-2-enyl-1,3-dihydroisoindole-5-carboxylate
CID 58493260
3-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-butoxy-6-fluoro-5-methyl-4-phenoxycarbonylphenyl]-2-[prop-2-enyl(propyl)amino]propanoic acid
CID 90005223
phenyl 2-[(2S)-butan-2-yl]-8-fluoro-7-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-6-carboxylate
CID 58493398
phenyl 3-methoxy-2,5-dimethyl-6-phenylmethoxybenzoate
CID 88854777
phenyl 5-bromo-4-(hydroxymethyl)-3-methoxy-2-methyl-6-phenylmethoxybenzoate
CID 58493299
phenyl 4-iodo-2,5-dimethyl-6-phenylmethoxy-3-(trifluoromethoxy)benzoate
CID 138509489
phenyl 2-(2,2-dimethylpropyl)-7-fluoro-6-methyl-4-phenylmethoxy-1,3-dihydroisoindole-5-carboxylate
CID 58493287
phenyl 7-fluoro-2-(2-methoxyethyl)-6-methyl-4-phenylmethoxy-1,3-dihydroisoindole-5-carboxylate
CID 129054023
phenyl 2-amino-6-bromo-5-methyl-3-phenylmethoxypyridine-4-carboxylate
CID 88567035

Frequently Asked Questions

What is the IUPAC name of phenyl 3-fluoro-4-[[[(2R)-1-hydroxy-4-methylpentan-2-yl]-prop-2-enylamino]methyl]-2,5-dimethyl-6-phenylmethoxybenzoate?
The IUPAC name of phenyl 3-fluoro-4-[[[(2R)-1-hydroxy-4-methylpentan-2-yl]-prop-2-enylamino]methyl]-2,5-dimethyl-6-phenylmethoxybenzoate (CID 58493309) is phenyl 3-fluoro-4-[[[(2R)-1-hydroxy-4-methylpentan-2-yl]-prop-2-enylamino]methyl]-2,5-dimethyl-6-phenylmethoxybenzoate.
What is the SMILES notation for phenyl 3-fluoro-4-[[[(2R)-1-hydroxy-4-methylpentan-2-yl]-prop-2-enylamino]methyl]-2,5-dimethyl-6-phenylmethoxybenzoate?
The canonical SMILES for phenyl 3-fluoro-4-[[[(2R)-1-hydroxy-4-methylpentan-2-yl]-prop-2-enylamino]methyl]-2,5-dimethyl-6-phenylmethoxybenzoate is C=CCN(Cc1c(C)c(OCc2ccccc2)c(C(=O)Oc2ccccc2)c(C)c1F)[C@@H](CO)CC(C)C.
What is the InChIKey of phenyl 3-fluoro-4-[[[(2R)-1-hydroxy-4-methylpentan-2-yl]-prop-2-enylamino]methyl]-2,5-dimethyl-6-phenylmethoxybenzoate?
The InChIKey is BOVHILBZEQTXHX-AREMUKBSSA-N. The full InChI is InChI=1S/C32H38FNO4/c1-6-17-34(26(20-35)18-22(2)3)19-28-23(4)31(37-21-25-13-9-7-10-14-25)29(24(5)30(28)33)32(36)38-27-15-11-8-12-16-27/h6-16,22,26,35H,1,17-21H2,2-5H3/t26-/m1/s1.
What are the key properties of phenyl 3-fluoro-4-[[[(2R)-1-hydroxy-4-methylpentan-2-yl]-prop-2-enylamino]methyl]-2,5-dimethyl-6-phenylmethoxybenzoate?
phenyl 3-fluoro-4-[[[(2R)-1-hydroxy-4-methylpentan-2-yl]-prop-2-enylamino]methyl]-2,5-dimethyl-6-phenylmethoxybenzoate has a molecular weight of 519.66 g/mol, XLogP of 6.64, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 3-fluoro-4-[[[(2R)-1-hydroxy-4-methylpentan-2-yl]-prop-2-enylamino]methyl]-2,5-dimethyl-6-phenylmethoxybenzoate is sourced from PubChem (CID 58493309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).