prop-2-enyl (E,6S,7S)-7-[(2,4-difluorophenyl)carbamoyloxy]-7-[4-(2-hydroxyethoxy)phenyl]-6-methoxyhept-2-enoate

C26H29F2NO7 — CID 23930543

IUPACprop-2-enyl (E,6S,7S)-7-[(2,4-difluorophenyl)carbamoyloxy]-7-[4-(2-hydroxyethoxy)phenyl]-6-methoxyhept-2-enoate
SMILESC=CCOC(=O)/C=C/CC[C@H](OC)[C@@H](OC(=O)Nc1ccc(F)cc1F)c1ccc(OCCO)cc1
InChIInChI=1S/C26H29F2NO7/c1-3-15-35-24(31)7-5-4-6-23(33-2)25(18-8-11-20(12-9-18)34-16-14-30)36-26(32)29-22-13-10-19(27)17-21(22)28/h3,5,7-13,17,23,25,30H,1,4,6,14-16H2,2H3,(H,29,32)/b7-5+/t23-,25-/m0/s1
InChIKeyKOFBIOQXELYWAF-DZWYYWGUSA-N
MW505.51 g/mol
LogP4.71
Rot. Bonds14

About prop-2-enyl (E,6S,7S)-7-[(2,4-difluorophenyl)carbamoyloxy]-7-[4-(2-hydroxyethoxy)phenyl]-6-methoxyhept-2-enoate

prop-2-enyl (E,6S,7S)-7-[(2,4-difluorophenyl)carbamoyloxy]-7-[4-(2-hydroxyethoxy)phenyl]-6-methoxyhept-2-enoate (PubChem CID 23930543) has the molecular formula C26H29F2NO7 and a molecular weight of 505.51 g/mol. Its IUPAC name is prop-2-enyl (E,6S,7S)-7-[(2,4-difluorophenyl)carbamoyloxy]-7-[4-(2-hydroxyethoxy)phenyl]-6-methoxyhept-2-enoate.

Molecular Properties

Compound Nameprop-2-enyl (E,6S,7S)-7-[(2,4-difluorophenyl)carbamoyloxy]-7-[4-(2-hydroxyethoxy)phenyl]-6-methoxyhept-2-enoate
PubChem CID23930543
Molecular FormulaC26H29F2NO7
Molecular Weight505.51 g/mol
Exact Mass505.19
IUPAC Nameprop-2-enyl (E,6S,7S)-7-[(2,4-difluorophenyl)carbamoyloxy]-7-[4-(2-hydroxyethoxy)phenyl]-6-methoxyhept-2-enoate
SMILESC=CCOC(=O)/C=C/CC[C@H](OC)[C@@H](OC(=O)Nc1ccc(F)cc1F)c1ccc(OCCO)cc1
InChIInChI=1S/C26H29F2NO7/c1-3-15-35-24(31)7-5-4-6-23(33-2)25(18-8-11-20(12-9-18)34-16-14-30)36-26(32)29-22-13-10-19(27)17-21(22)28/h3,5,7-13,17,23,25,30H,1,4,6,14-16H2,2H3,(H,29,32)/b7-5+/t23-,25-/m0/s1
InChIKeyKOFBIOQXELYWAF-DZWYYWGUSA-N
XLogP4.71
TPSA103.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.51
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-hydroxyethoxy)phenyl]-3-methylpent-2-enoate
CID 23789198
[(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,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)-7-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-2-methoxy-7-oxohept-5-enyl] N-(4-methylsulfanylphenyl)carbamate
CID 23779232
[(E,1S,2S)-7-(2-aminoanilino)-1-[4-(2-hydroxyethoxy)phenyl]-2-methoxy-7-oxohept-5-enyl] N-(4-methylsulfanylphenyl)carbamate
CID 23836972
[(1S,3E,5E)-7-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-3-methyl-7-oxohepta-3,5-dienyl] N-(2,4-difluorophenyl)carbamate
CID 23874716
(E,6S,7S)-6-ethoxy-7-[4-(2-hydroxyethoxy)phenyl]-7-(phenylcarbamoyloxy)hept-2-enoic acid
CID 23893094
(E,6S,7S)-7-[4-(2-hydroxyethoxy)phenyl]-6-phenoxy-7-(phenylcarbamoyloxy)hept-2-enoic acid
CID 23948948
[(1S,2S)-4-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]-2-methoxybutyl] N-(4-bromophenyl)carbamate
CID 23808312
ethyl (E,5S)-5-[(2,4-difluorophenyl)carbamoyloxy]-5-[4-(2-hydroxyethoxy)phenyl]-2,3-dimethylpent-2-enoate
CID 23958403

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (E,6S,7S)-7-[(2,4-difluorophenyl)carbamoyloxy]-7-[4-(2-hydroxyethoxy)phenyl]-6-methoxyhept-2-enoate?
The IUPAC name of prop-2-enyl (E,6S,7S)-7-[(2,4-difluorophenyl)carbamoyloxy]-7-[4-(2-hydroxyethoxy)phenyl]-6-methoxyhept-2-enoate (CID 23930543) is prop-2-enyl (E,6S,7S)-7-[(2,4-difluorophenyl)carbamoyloxy]-7-[4-(2-hydroxyethoxy)phenyl]-6-methoxyhept-2-enoate.
What is the SMILES notation for prop-2-enyl (E,6S,7S)-7-[(2,4-difluorophenyl)carbamoyloxy]-7-[4-(2-hydroxyethoxy)phenyl]-6-methoxyhept-2-enoate?
The canonical SMILES for prop-2-enyl (E,6S,7S)-7-[(2,4-difluorophenyl)carbamoyloxy]-7-[4-(2-hydroxyethoxy)phenyl]-6-methoxyhept-2-enoate is C=CCOC(=O)/C=C/CC[C@H](OC)[C@@H](OC(=O)Nc1ccc(F)cc1F)c1ccc(OCCO)cc1.
What is the InChIKey of prop-2-enyl (E,6S,7S)-7-[(2,4-difluorophenyl)carbamoyloxy]-7-[4-(2-hydroxyethoxy)phenyl]-6-methoxyhept-2-enoate?
The InChIKey is KOFBIOQXELYWAF-DZWYYWGUSA-N. The full InChI is InChI=1S/C26H29F2NO7/c1-3-15-35-24(31)7-5-4-6-23(33-2)25(18-8-11-20(12-9-18)34-16-14-30)36-26(32)29-22-13-10-19(27)17-21(22)28/h3,5,7-13,17,23,25,30H,1,4,6,14-16H2,2H3,(H,29,32)/b7-5+/t23-,25-/m0/s1.
What are the key properties of prop-2-enyl (E,6S,7S)-7-[(2,4-difluorophenyl)carbamoyloxy]-7-[4-(2-hydroxyethoxy)phenyl]-6-methoxyhept-2-enoate?
prop-2-enyl (E,6S,7S)-7-[(2,4-difluorophenyl)carbamoyloxy]-7-[4-(2-hydroxyethoxy)phenyl]-6-methoxyhept-2-enoate has a molecular weight of 505.51 g/mol, XLogP of 4.71, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (E,6S,7S)-7-[(2,4-difluorophenyl)carbamoyloxy]-7-[4-(2-hydroxyethoxy)phenyl]-6-methoxyhept-2-enoate is sourced from PubChem (CID 23930543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).