(5-methyl-2-oxo-1,3-dioxol-4-yl) (E,2S,3S)-3-[[(2S)-3-(4-butoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-12,12-difluoro-2-hydroxy-2-(2-methoxyethyl)octadec-4-enoate

C40H59F2NO11 — CID 118260245

IUPAC(5-methyl-2-oxo-1,3-dioxol-4-yl) (E,2S,3S)-3-[[(2S)-3-(4-butoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-12,12-difluoro-2-hydroxy-2-(2-methoxyethyl)octadec-4-enoate
SMILESCCCCCCC(F)(F)CCCCCC/C=C/[C@H](C(=O)N[C@@H](Cc1ccc(OCCCC)cc1)C(=O)OC)[C@@](O)(CCOC)C(=O)Oc1oc(=O)oc1C
InChIInChI=1S/C40H59F2NO11/c1-6-8-10-16-23-39(41,42)24-17-14-12-11-13-15-18-32(40(48,25-27-49-4)37(46)53-36-29(3)52-38(47)54-36)34(44)43-33(35(45)50-5)28-30-19-21-31(22-20-30)51-26-9-7-2/h15,18-22,32-33,48H,6-14,16-17,23-28H2,1-5H3,(H,43,44)/b18-15+/t32-,33+,40+/m1/s1
InChIKeyBIYLFBUNNNSLMQ-ZGXKEJTASA-N
MW767.90 g/mol
LogP7.41
Rot. Bonds28

About (5-methyl-2-oxo-1,3-dioxol-4-yl) (E,2S,3S)-3-[[(2S)-3-(4-butoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-12,12-difluoro-2-hydroxy-2-(2-methoxyethyl)octadec-4-enoate

(5-methyl-2-oxo-1,3-dioxol-4-yl) (E,2S,3S)-3-[[(2S)-3-(4-butoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-12,12-difluoro-2-hydroxy-2-(2-methoxyethyl)octadec-4-enoate (PubChem CID 118260245) has the molecular formula C40H59F2NO11 and a molecular weight of 767.90 g/mol. Its IUPAC name is (5-methyl-2-oxo-1,3-dioxol-4-yl) (E,2S,3S)-3-[[(2S)-3-(4-butoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-12,12-difluoro-2-hydroxy-2-(2-methoxyethyl)octadec-4-enoate.

Molecular Properties

Compound Name(5-methyl-2-oxo-1,3-dioxol-4-yl) (E,2S,3S)-3-[[(2S)-3-(4-butoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-12,12-difluoro-2-hydroxy-2-(2-methoxyethyl)octadec-4-enoate
PubChem CID118260245
Molecular FormulaC40H59F2NO11
Molecular Weight767.90 g/mol
Exact Mass767.41
IUPAC Name(5-methyl-2-oxo-1,3-dioxol-4-yl) (E,2S,3S)-3-[[(2S)-3-(4-butoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-12,12-difluoro-2-hydroxy-2-(2-methoxyethyl)octadec-4-enoate
SMILESCCCCCCC(F)(F)CCCCCC/C=C/[C@H](C(=O)N[C@@H](Cc1ccc(OCCCC)cc1)C(=O)OC)[C@@](O)(CCOC)C(=O)Oc1oc(=O)oc1C
InChIInChI=1S/C40H59F2NO11/c1-6-8-10-16-23-39(41,42)24-17-14-12-11-13-15-18-32(40(48,25-27-49-4)37(46)53-36-29(3)52-38(47)54-36)34(44)43-33(35(45)50-5)28-30-19-21-31(22-20-30)51-26-9-7-2/h15,18-22,32-33,48H,6-14,16-17,23-28H2,1-5H3,(H,43,44)/b18-15+/t32-,33+,40+/m1/s1
InChIKeyBIYLFBUNNNSLMQ-ZGXKEJTASA-N
XLogP7.41
TPSA163.74 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds28
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500767.90
LogP ≤ 57.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (5-methyl-2-oxo-1,3-dioxol-4-yl) (E,2S,3S)-3-[[(2S)-3-(4-butoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-12,12-difluoro-2-hydroxy-2-(2-methoxyethyl)octadec-4-enoate with MolForge

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Related Compounds

(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (2S)-3-[[(2S)-3-(4-butoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-12,12-difluoro-2-hydroxy-2-(2-methoxyethyl)nonadec-4-enoate
CID 123652793
(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (E,2S)-3-[[(2S)-3-(4-butoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-12,12-difluoro-2-hydroxy-2-(2-methoxyethyl)nonadec-4-enoate
CID 118260049
tert-butyl (E,2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-12,12-difluoro-2-(2-fluoroethyl)-2-hydroxynonadec-4-enoate
CID 140702227
(2S,3S)-3-[[(2S)-3-(4-butoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-2-(2,2-difluoroethyl)-12,12-difluoro-2-hydroxynonadec-4-enoic acid
CID 154301595
(E,2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-12,12-difluoro-2-(2-fluoroethyl)-2-hydroxynonadec-4-enoic acid
CID 90060386
(E,2S,3S)-3-[[(2S)-3-(4-butoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-(2-fluoroethyl)-2-hydroxy-12-oxononadec-4-enoic acid
CID 90060215
(E,2S,3S)-3-[[(2S)-3-(4-butoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-2-(2-methoxyethyl)-12-oxononadec-4-enoic acid;(2-methoxy-2-oxoethyl) (E,2S,3S)-3-[[(2S)-3-(4-butoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-2-(2-methoxyethyl)-12-oxononadec-4-enoate;methyl 2-bromoacetate
CID 158378801
tert-butyl (E,2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-11-heptylsulfonyl-2-hydroxy-2-(2-methoxyethyl)undec-4-enoate
CID 118260127
tert-butyl (E,2S,3S)-11-heptylsulfanyl-2-hydroxy-3-[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-(2-methoxyethyl)undec-4-enoate
CID 118263464
(E,2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-11-heptylsulfanyl-2-hydroxy-2-(2-methoxyethyl)undec-4-enoic acid
CID 118157598
(E,2S,3S)-3-[[(1S)-1-carboxy-2-[4-(3-fluoropropoxy)phenyl]ethyl]carbamoyl]-2-hydroxy-2-(2-methoxyethyl)-12-oxononadec-4-enoic acid
CID 90060231
tert-butyl (2S,3S)-2-(2-amino-2-oxoethyl)-3-[[(2S)-3-(4-butoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-12-oxononadec-4-enoate
CID 123518275

Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-oxo-1,3-dioxol-4-yl) (E,2S,3S)-3-[[(2S)-3-(4-butoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-12,12-difluoro-2-hydroxy-2-(2-methoxyethyl)octadec-4-enoate?
The IUPAC name of (5-methyl-2-oxo-1,3-dioxol-4-yl) (E,2S,3S)-3-[[(2S)-3-(4-butoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-12,12-difluoro-2-hydroxy-2-(2-methoxyethyl)octadec-4-enoate (CID 118260245) is (5-methyl-2-oxo-1,3-dioxol-4-yl) (E,2S,3S)-3-[[(2S)-3-(4-butoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-12,12-difluoro-2-hydroxy-2-(2-methoxyethyl)octadec-4-enoate.
What is the SMILES notation for (5-methyl-2-oxo-1,3-dioxol-4-yl) (E,2S,3S)-3-[[(2S)-3-(4-butoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-12,12-difluoro-2-hydroxy-2-(2-methoxyethyl)octadec-4-enoate?
The canonical SMILES for (5-methyl-2-oxo-1,3-dioxol-4-yl) (E,2S,3S)-3-[[(2S)-3-(4-butoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-12,12-difluoro-2-hydroxy-2-(2-methoxyethyl)octadec-4-enoate is CCCCCCC(F)(F)CCCCCC/C=C/[C@H](C(=O)N[C@@H](Cc1ccc(OCCCC)cc1)C(=O)OC)[C@@](O)(CCOC)C(=O)Oc1oc(=O)oc1C.
What is the InChIKey of (5-methyl-2-oxo-1,3-dioxol-4-yl) (E,2S,3S)-3-[[(2S)-3-(4-butoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-12,12-difluoro-2-hydroxy-2-(2-methoxyethyl)octadec-4-enoate?
The InChIKey is BIYLFBUNNNSLMQ-ZGXKEJTASA-N. The full InChI is InChI=1S/C40H59F2NO11/c1-6-8-10-16-23-39(41,42)24-17-14-12-11-13-15-18-32(40(48,25-27-49-4)37(46)53-36-29(3)52-38(47)54-36)34(44)43-33(35(45)50-5)28-30-19-21-31(22-20-30)51-26-9-7-2/h15,18-22,32-33,48H,6-14,16-17,23-28H2,1-5H3,(H,43,44)/b18-15+/t32-,33+,40+/m1/s1.
What are the key properties of (5-methyl-2-oxo-1,3-dioxol-4-yl) (E,2S,3S)-3-[[(2S)-3-(4-butoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-12,12-difluoro-2-hydroxy-2-(2-methoxyethyl)octadec-4-enoate?
(5-methyl-2-oxo-1,3-dioxol-4-yl) (E,2S,3S)-3-[[(2S)-3-(4-butoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-12,12-difluoro-2-hydroxy-2-(2-methoxyethyl)octadec-4-enoate has a molecular weight of 767.90 g/mol, XLogP of 7.41, 28 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-oxo-1,3-dioxol-4-yl) (E,2S,3S)-3-[[(2S)-3-(4-butoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-12,12-difluoro-2-hydroxy-2-(2-methoxyethyl)octadec-4-enoate is sourced from PubChem (CID 118260245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).