prop-2-enyl (E,5R)-5-[(2,4-difluorophenyl)carbamoyloxy]-5-[4-(2-hydroxyethoxy)phenyl]-3-methylpent-2-enoate

C24H25F2NO6 — CID 23789198

IUPACprop-2-enyl (E,5R)-5-[(2,4-difluorophenyl)carbamoyloxy]-5-[4-(2-hydroxyethoxy)phenyl]-3-methylpent-2-enoate
SMILESC=CCOC(=O)/C=C(\C)C[C@@H](OC(=O)Nc1ccc(F)cc1F)c1ccc(OCCO)cc1
InChIInChI=1S/C24H25F2NO6/c1-3-11-32-23(29)14-16(2)13-22(17-4-7-19(8-5-17)31-12-10-28)33-24(30)27-21-9-6-18(25)15-20(21)26/h3-9,14-15,22,28H,1,10-13H2,2H3,(H,27,30)/b16-14+/t22-/m1/s1
InChIKeyRQPUZDMJMHBRPR-KJLVKZSNSA-N
MW461.46 g/mol
LogP4.69
Rot. Bonds11

About prop-2-enyl (E,5R)-5-[(2,4-difluorophenyl)carbamoyloxy]-5-[4-(2-hydroxyethoxy)phenyl]-3-methylpent-2-enoate

prop-2-enyl (E,5R)-5-[(2,4-difluorophenyl)carbamoyloxy]-5-[4-(2-hydroxyethoxy)phenyl]-3-methylpent-2-enoate (PubChem CID 23789198) has the molecular formula C24H25F2NO6 and a molecular weight of 461.46 g/mol. Its IUPAC name is prop-2-enyl (E,5R)-5-[(2,4-difluorophenyl)carbamoyloxy]-5-[4-(2-hydroxyethoxy)phenyl]-3-methylpent-2-enoate.

Molecular Properties

Compound Nameprop-2-enyl (E,5R)-5-[(2,4-difluorophenyl)carbamoyloxy]-5-[4-(2-hydroxyethoxy)phenyl]-3-methylpent-2-enoate
PubChem CID23789198
Molecular FormulaC24H25F2NO6
Molecular Weight461.46 g/mol
Exact Mass461.16
IUPAC Nameprop-2-enyl (E,5R)-5-[(2,4-difluorophenyl)carbamoyloxy]-5-[4-(2-hydroxyethoxy)phenyl]-3-methylpent-2-enoate
SMILESC=CCOC(=O)/C=C(\C)C[C@@H](OC(=O)Nc1ccc(F)cc1F)c1ccc(OCCO)cc1
InChIInChI=1S/C24H25F2NO6/c1-3-11-32-23(29)14-16(2)13-22(17-4-7-19(8-5-17)31-12-10-28)33-24(30)27-21-9-6-18(25)15-20(21)26/h3-9,14-15,22,28H,1,10-13H2,2H3,(H,27,30)/b16-14+/t22-/m1/s1
InChIKeyRQPUZDMJMHBRPR-KJLVKZSNSA-N
XLogP4.69
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.46
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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,7S)-7-[(2,4-difluorophenyl)carbamoyloxy]-7-[4-(2-hydroxyethoxy)phenyl]hept-2-enoate
CID 23760260
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,3E,5E)-7-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-3-methyl-7-oxohepta-3,5-dienyl] N-(2,4-difluorophenyl)carbamate
CID 23874716
ethyl (E,5S)-5-[(2,4-difluorophenyl)carbamoyloxy]-5-[4-(2-hydroxyethoxy)phenyl]-2,3-dimethylpent-2-enoate
CID 23958403
prop-2-enyl (E,6S,7S)-7-[(2,4-difluorophenyl)carbamoyloxy]-7-[4-(2-hydroxyethoxy)phenyl]-6-methoxyhept-2-enoate
CID 23930543
ethyl (2E,4E,6R,7R)-7-[(2,4-difluorophenyl)carbamoyloxy]-7-[4-(2-hydroxyethoxy)phenyl]-3,5,6-trimethylhepta-2,4-dienoate
CID 23902585
[(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
ethyl (2E,4E,7S,8S)-8-[(2,4-difluorophenyl)carbamoyloxy]-8-[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]-3,7-dimethylocta-2,4-dienoate
CID 23789258
4-(4-bromophenoxy)-N-(2,4-difluorophenyl)butanamide
CID 3411864
1-chloropropan-2-yl N-(2,4-difluorophenyl)carbamate
CID 107896058
N-(2,4-difluorophenyl)-4-propoxybenzamide
CID 2295357

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (E,5R)-5-[(2,4-difluorophenyl)carbamoyloxy]-5-[4-(2-hydroxyethoxy)phenyl]-3-methylpent-2-enoate?
The IUPAC name of prop-2-enyl (E,5R)-5-[(2,4-difluorophenyl)carbamoyloxy]-5-[4-(2-hydroxyethoxy)phenyl]-3-methylpent-2-enoate (CID 23789198) is prop-2-enyl (E,5R)-5-[(2,4-difluorophenyl)carbamoyloxy]-5-[4-(2-hydroxyethoxy)phenyl]-3-methylpent-2-enoate.
What is the SMILES notation for prop-2-enyl (E,5R)-5-[(2,4-difluorophenyl)carbamoyloxy]-5-[4-(2-hydroxyethoxy)phenyl]-3-methylpent-2-enoate?
The canonical SMILES for prop-2-enyl (E,5R)-5-[(2,4-difluorophenyl)carbamoyloxy]-5-[4-(2-hydroxyethoxy)phenyl]-3-methylpent-2-enoate is C=CCOC(=O)/C=C(\C)C[C@@H](OC(=O)Nc1ccc(F)cc1F)c1ccc(OCCO)cc1.
What is the InChIKey of prop-2-enyl (E,5R)-5-[(2,4-difluorophenyl)carbamoyloxy]-5-[4-(2-hydroxyethoxy)phenyl]-3-methylpent-2-enoate?
The InChIKey is RQPUZDMJMHBRPR-KJLVKZSNSA-N. The full InChI is InChI=1S/C24H25F2NO6/c1-3-11-32-23(29)14-16(2)13-22(17-4-7-19(8-5-17)31-12-10-28)33-24(30)27-21-9-6-18(25)15-20(21)26/h3-9,14-15,22,28H,1,10-13H2,2H3,(H,27,30)/b16-14+/t22-/m1/s1.
What are the key properties of prop-2-enyl (E,5R)-5-[(2,4-difluorophenyl)carbamoyloxy]-5-[4-(2-hydroxyethoxy)phenyl]-3-methylpent-2-enoate?
prop-2-enyl (E,5R)-5-[(2,4-difluorophenyl)carbamoyloxy]-5-[4-(2-hydroxyethoxy)phenyl]-3-methylpent-2-enoate has a molecular weight of 461.46 g/mol, XLogP of 4.69, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (E,5R)-5-[(2,4-difluorophenyl)carbamoyloxy]-5-[4-(2-hydroxyethoxy)phenyl]-3-methylpent-2-enoate is sourced from PubChem (CID 23789198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).