prop-2-enyl (E,7S)-7-[(2,4-difluorophenyl)carbamoyloxy]-7-[4-(2-hydroxyethoxy)phenyl]hept-2-enoate

C25H27F2NO6 — CID 23760260

IUPACprop-2-enyl (E,7S)-7-[(2,4-difluorophenyl)carbamoyloxy]-7-[4-(2-hydroxyethoxy)phenyl]hept-2-enoate
SMILESC=CCOC(=O)/C=C/CCC[C@H](OC(=O)Nc1ccc(F)cc1F)c1ccc(OCCO)cc1
InChIInChI=1S/C25H27F2NO6/c1-2-15-33-24(30)7-5-3-4-6-23(18-8-11-20(12-9-18)32-16-14-29)34-25(31)28-22-13-10-19(26)17-21(22)27/h2,5,7-13,17,23,29H,1,3-4,6,14-16H2,(H,28,31)/b7-5+/t23-/m0/s1
InChIKeyMYVBRLOHEYKIIF-BVBLWJPBSA-N
MW475.49 g/mol
LogP5.08
Rot. Bonds13

About prop-2-enyl (E,7S)-7-[(2,4-difluorophenyl)carbamoyloxy]-7-[4-(2-hydroxyethoxy)phenyl]hept-2-enoate

prop-2-enyl (E,7S)-7-[(2,4-difluorophenyl)carbamoyloxy]-7-[4-(2-hydroxyethoxy)phenyl]hept-2-enoate (PubChem CID 23760260) has the molecular formula C25H27F2NO6 and a molecular weight of 475.49 g/mol. Its IUPAC name is prop-2-enyl (E,7S)-7-[(2,4-difluorophenyl)carbamoyloxy]-7-[4-(2-hydroxyethoxy)phenyl]hept-2-enoate.

Molecular Properties

Compound Nameprop-2-enyl (E,7S)-7-[(2,4-difluorophenyl)carbamoyloxy]-7-[4-(2-hydroxyethoxy)phenyl]hept-2-enoate
PubChem CID23760260
Molecular FormulaC25H27F2NO6
Molecular Weight475.49 g/mol
Exact Mass475.18
IUPAC Nameprop-2-enyl (E,7S)-7-[(2,4-difluorophenyl)carbamoyloxy]-7-[4-(2-hydroxyethoxy)phenyl]hept-2-enoate
SMILESC=CCOC(=O)/C=C/CCC[C@H](OC(=O)Nc1ccc(F)cc1F)c1ccc(OCCO)cc1
InChIInChI=1S/C25H27F2NO6/c1-2-15-33-24(30)7-5-3-4-6-23(18-8-11-20(12-9-18)32-16-14-29)34-25(31)28-22-13-10-19(26)17-21(22)27/h2,5,7-13,17,23,29H,1,3-4,6,14-16H2,(H,28,31)/b7-5+/t23-/m0/s1
InChIKeyMYVBRLOHEYKIIF-BVBLWJPBSA-N
XLogP5.08
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.49
LogP ≤ 55.08
H-Bond Donors ≤ 52
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

prop-2-enyl (E,6S,7S)-7-[(2,4-difluorophenyl)carbamoyloxy]-7-[4-(2-hydroxyethoxy)phenyl]-6-methoxyhept-2-enoate
CID 23930543
prop-2-enyl (E,5R)-5-[(2,4-difluorophenyl)carbamoyloxy]-5-[4-(2-hydroxyethoxy)phenyl]-3-methylpent-2-enoate
CID 23789198
ethyl (E,5S)-5-[(2,4-difluorophenyl)carbamoyloxy]-5-[4-(2-hydroxyethoxy)phenyl]-2,3-dimethylpent-2-enoate
CID 23958403
[(1S,3E,5E)-7-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-3-methyl-7-oxohepta-3,5-dienyl] N-(2,4-difluorophenyl)carbamate
CID 23874716
ethyl (2E,4E,6R,7R)-7-[(2,4-difluorophenyl)carbamoyloxy]-7-[4-(2-hydroxyethoxy)phenyl]-3,5,6-trimethylhepta-2,4-dienoate
CID 23902585
prop-2-enyl (E,5R)-5-[(2,4-difluorophenyl)carbamoyloxy]-5-[4-[2-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl-di(propan-2-yl)silyl]oxyethoxy]phenyl]-3-methylpent-2-enoate
CID 23902466
[(1S,2R,3E,5E)-7-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-2,5-dimethyl-7-oxohepta-3,5-dienyl] N-(2,4-difluorophenyl)carbamate
CID 23846796
[(E,1R,2R)-5-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-2-methoxy-3,4-dimethyl-5-oxopent-3-enyl] N-(2,4-difluorophenyl)carbamate
CID 23789274
prop-2-enyl (E,5R,6R)-6-hydroxy-6-[4-(2-hydroxyethoxy)phenyl]-5-methylhex-2-enoate
CID 23846718
[(E,1R)-7-(2-aminoanilino)-1-[3-(2-hydroxyethoxy)phenyl]-7-oxohept-5-enyl] N-benzoylcarbamate
CID 23836820
(E,7R)-N-(2-aminophenyl)-7-hydroxy-7-[4-(2-hydroxyethoxy)phenyl]hept-2-enamide
CID 23920857
[(E,1S)-7-(2-aminoanilino)-1-[3-(2-hydroxyethoxy)phenyl]-7-oxohept-5-enyl] N-(4-cyanophenyl)carbamate
CID 23836771

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (E,7S)-7-[(2,4-difluorophenyl)carbamoyloxy]-7-[4-(2-hydroxyethoxy)phenyl]hept-2-enoate?
The IUPAC name of prop-2-enyl (E,7S)-7-[(2,4-difluorophenyl)carbamoyloxy]-7-[4-(2-hydroxyethoxy)phenyl]hept-2-enoate (CID 23760260) is prop-2-enyl (E,7S)-7-[(2,4-difluorophenyl)carbamoyloxy]-7-[4-(2-hydroxyethoxy)phenyl]hept-2-enoate.
What is the SMILES notation for prop-2-enyl (E,7S)-7-[(2,4-difluorophenyl)carbamoyloxy]-7-[4-(2-hydroxyethoxy)phenyl]hept-2-enoate?
The canonical SMILES for prop-2-enyl (E,7S)-7-[(2,4-difluorophenyl)carbamoyloxy]-7-[4-(2-hydroxyethoxy)phenyl]hept-2-enoate is C=CCOC(=O)/C=C/CCC[C@H](OC(=O)Nc1ccc(F)cc1F)c1ccc(OCCO)cc1.
What is the InChIKey of prop-2-enyl (E,7S)-7-[(2,4-difluorophenyl)carbamoyloxy]-7-[4-(2-hydroxyethoxy)phenyl]hept-2-enoate?
The InChIKey is MYVBRLOHEYKIIF-BVBLWJPBSA-N. The full InChI is InChI=1S/C25H27F2NO6/c1-2-15-33-24(30)7-5-3-4-6-23(18-8-11-20(12-9-18)32-16-14-29)34-25(31)28-22-13-10-19(26)17-21(22)27/h2,5,7-13,17,23,29H,1,3-4,6,14-16H2,(H,28,31)/b7-5+/t23-/m0/s1.
What are the key properties of prop-2-enyl (E,7S)-7-[(2,4-difluorophenyl)carbamoyloxy]-7-[4-(2-hydroxyethoxy)phenyl]hept-2-enoate?
prop-2-enyl (E,7S)-7-[(2,4-difluorophenyl)carbamoyloxy]-7-[4-(2-hydroxyethoxy)phenyl]hept-2-enoate has a molecular weight of 475.49 g/mol, XLogP of 5.08, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (E,7S)-7-[(2,4-difluorophenyl)carbamoyloxy]-7-[4-(2-hydroxyethoxy)phenyl]hept-2-enoate is sourced from PubChem (CID 23760260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).