ethyl (E,3S)-5-iodo-3-[4-(oxan-2-yloxy)phenyl]pent-4-enoate;ethyl (E,3S)-3-[4-(oxan-2-yloxy)phenyl]-6-phenylhex-4-enoate

C43H53IO8 — CID 159927882

IUPACethyl (E,3S)-5-iodo-3-[4-(oxan-2-yloxy)phenyl]pent-4-enoate;ethyl (E,3S)-3-[4-(oxan-2-yloxy)phenyl]-6-phenylhex-4-enoate
SMILESCCOC(=O)C[C@@H](/C=C/Cc1ccccc1)c1ccc(OC2CCCCO2)cc1.CCOC(=O)C[C@@H](/C=C/I)c1ccc(OC2CCCCO2)cc1
InChIInChI=1S/C25H30O4.C18H23IO4/c1-2-27-24(26)19-22(12-8-11-20-9-4-3-5-10-20)21-14-16-23(17-15-21)29-25-13-6-7-18-28-25;1-2-21-17(20)13-15(10-11-19)14-6-8-16(9-7-14)23-18-5-3-4-12-22-18/h3-5,8-10,12,14-17,22,25H,2,6-7,11,13,18-19H2,1H3;6-11,15,18H,2-5,12-13H2,1H3/b12-8+;11-10+/t22-,25?;15-,18?/m11/s1
InChIKeyNZGIKPTYTMZFCU-QECJWHLXSA-N
MW824.79 g/mol
LogP10.01
Rot. Bonds16

About ethyl (E,3S)-5-iodo-3-[4-(oxan-2-yloxy)phenyl]pent-4-enoate;ethyl (E,3S)-3-[4-(oxan-2-yloxy)phenyl]-6-phenylhex-4-enoate

ethyl (E,3S)-5-iodo-3-[4-(oxan-2-yloxy)phenyl]pent-4-enoate;ethyl (E,3S)-3-[4-(oxan-2-yloxy)phenyl]-6-phenylhex-4-enoate (PubChem CID 159927882) has the molecular formula C43H53IO8 and a molecular weight of 824.79 g/mol. Its IUPAC name is ethyl (E,3S)-5-iodo-3-[4-(oxan-2-yloxy)phenyl]pent-4-enoate;ethyl (E,3S)-3-[4-(oxan-2-yloxy)phenyl]-6-phenylhex-4-enoate.

Molecular Properties

Compound Nameethyl (E,3S)-5-iodo-3-[4-(oxan-2-yloxy)phenyl]pent-4-enoate;ethyl (E,3S)-3-[4-(oxan-2-yloxy)phenyl]-6-phenylhex-4-enoate
PubChem CID159927882
Molecular FormulaC43H53IO8
Molecular Weight824.79 g/mol
Exact Mass824.28
IUPAC Nameethyl (E,3S)-5-iodo-3-[4-(oxan-2-yloxy)phenyl]pent-4-enoate;ethyl (E,3S)-3-[4-(oxan-2-yloxy)phenyl]-6-phenylhex-4-enoate
SMILESCCOC(=O)C[C@@H](/C=C/Cc1ccccc1)c1ccc(OC2CCCCO2)cc1.CCOC(=O)C[C@@H](/C=C/I)c1ccc(OC2CCCCO2)cc1
InChIInChI=1S/C25H30O4.C18H23IO4/c1-2-27-24(26)19-22(12-8-11-20-9-4-3-5-10-20)21-14-16-23(17-15-21)29-25-13-6-7-18-28-25;1-2-21-17(20)13-15(10-11-19)14-6-8-16(9-7-14)23-18-5-3-4-12-22-18/h3-5,8-10,12,14-17,22,25H,2,6-7,11,13,18-19H2,1H3;6-11,15,18H,2-5,12-13H2,1H3/b12-8+;11-10+/t22-,25?;15-,18?/m11/s1
InChIKeyNZGIKPTYTMZFCU-QECJWHLXSA-N
XLogP10.01
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500824.79
LogP ≤ 510.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl (E,3S)-5-iodo-3-[4-(oxan-2-yloxy)phenyl]pent-4-enoate;ethyl (E,3S)-3-[4-(oxan-2-yloxy)phenyl]-6-phenylhex-4-enoate with MolForge

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Related Compounds

ethyl (3R)-3-[4-(oxan-2-yloxy)phenyl]-6-phenylhex-4-enoate
CID 90685249
ethyl 2-benzyl-3-[4-(oxan-2-yloxy)phenyl]prop-2-enoate
CID 69406069
ethyl (3S)-3-[4-(oxan-2-yloxy)phenyl]-4-tributylstannylpent-4-enoate
CID 59218548
ethyl 2-[4-(oxan-2-yloxy)phenyl]-2-oxoacetate
CID 24722283
ethyl 3-(3,5-difluorophenyl)-3-(4-hydroxyphenyl)propanoate;ethyl 3-(3,5-difluorophenyl)-3-[4-(oxan-2-yloxy)phenyl]prop-2-enoate
CID 161008848
4-(oxan-2-yloxy)benzoic acid
CID 11183645
2-(4-phenylmethoxyphenoxy)oxane
CID 11076959
1-[4-(oxan-2-yloxy)phenyl]ethanamine
CID 160804059
ethyl (2S)-2-[(2S)-oxan-2-yl]oxy-4-phenylbutanoate
CID 139682584
2-[4-(1,2,2-triphenylethenyl)phenoxy]oxane
CID 11247479
(2R)-2-(4-phenylphenoxy)oxane
CID 95989396
4-butan-2-ylphenol;2-(4-butan-2-ylphenoxy)oxane
CID 90796647

Frequently Asked Questions

What is the IUPAC name of ethyl (E,3S)-5-iodo-3-[4-(oxan-2-yloxy)phenyl]pent-4-enoate;ethyl (E,3S)-3-[4-(oxan-2-yloxy)phenyl]-6-phenylhex-4-enoate?
The IUPAC name of ethyl (E,3S)-5-iodo-3-[4-(oxan-2-yloxy)phenyl]pent-4-enoate;ethyl (E,3S)-3-[4-(oxan-2-yloxy)phenyl]-6-phenylhex-4-enoate (CID 159927882) is ethyl (E,3S)-5-iodo-3-[4-(oxan-2-yloxy)phenyl]pent-4-enoate;ethyl (E,3S)-3-[4-(oxan-2-yloxy)phenyl]-6-phenylhex-4-enoate.
What is the SMILES notation for ethyl (E,3S)-5-iodo-3-[4-(oxan-2-yloxy)phenyl]pent-4-enoate;ethyl (E,3S)-3-[4-(oxan-2-yloxy)phenyl]-6-phenylhex-4-enoate?
The canonical SMILES for ethyl (E,3S)-5-iodo-3-[4-(oxan-2-yloxy)phenyl]pent-4-enoate;ethyl (E,3S)-3-[4-(oxan-2-yloxy)phenyl]-6-phenylhex-4-enoate is CCOC(=O)C[C@@H](/C=C/Cc1ccccc1)c1ccc(OC2CCCCO2)cc1.CCOC(=O)C[C@@H](/C=C/I)c1ccc(OC2CCCCO2)cc1.
What is the InChIKey of ethyl (E,3S)-5-iodo-3-[4-(oxan-2-yloxy)phenyl]pent-4-enoate;ethyl (E,3S)-3-[4-(oxan-2-yloxy)phenyl]-6-phenylhex-4-enoate?
The InChIKey is NZGIKPTYTMZFCU-QECJWHLXSA-N. The full InChI is InChI=1S/C25H30O4.C18H23IO4/c1-2-27-24(26)19-22(12-8-11-20-9-4-3-5-10-20)21-14-16-23(17-15-21)29-25-13-6-7-18-28-25;1-2-21-17(20)13-15(10-11-19)14-6-8-16(9-7-14)23-18-5-3-4-12-22-18/h3-5,8-10,12,14-17,22,25H,2,6-7,11,13,18-19H2,1H3;6-11,15,18H,2-5,12-13H2,1H3/b12-8+;11-10+/t22-,25?;15-,18?/m11/s1.
What are the key properties of ethyl (E,3S)-5-iodo-3-[4-(oxan-2-yloxy)phenyl]pent-4-enoate;ethyl (E,3S)-3-[4-(oxan-2-yloxy)phenyl]-6-phenylhex-4-enoate?
ethyl (E,3S)-5-iodo-3-[4-(oxan-2-yloxy)phenyl]pent-4-enoate;ethyl (E,3S)-3-[4-(oxan-2-yloxy)phenyl]-6-phenylhex-4-enoate has a molecular weight of 824.79 g/mol, XLogP of 10.01, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,3S)-5-iodo-3-[4-(oxan-2-yloxy)phenyl]pent-4-enoate;ethyl (E,3S)-3-[4-(oxan-2-yloxy)phenyl]-6-phenylhex-4-enoate is sourced from PubChem (CID 159927882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).