ethyl (2S)-2-ethoxy-3-[4-[(Z)-5-phenylpent-2-en-4-ynoxy]phenyl]propanoate

C24H26O4 — CID 87841499

IUPACethyl (2S)-2-ethoxy-3-[4-[(Z)-5-phenylpent-2-en-4-ynoxy]phenyl]propanoate
SMILESCCOC(=O)[C@H](Cc1ccc(OC/C=C\C#Cc2ccccc2)cc1)OCC
InChIInChI=1S/C24H26O4/c1-3-26-23(24(25)27-4-2)19-21-14-16-22(17-15-21)28-18-10-6-9-13-20-11-7-5-8-12-20/h5-8,10-12,14-17,23H,3-4,18-19H2,1-2H3/b10-6-/t23-/m0/s1
InChIKeyDZSYJXNOEAYDFC-ZJZKVMBWSA-N
MW378.47 g/mol
LogP4.18
Rot. Bonds9

About ethyl (2S)-2-ethoxy-3-[4-[(Z)-5-phenylpent-2-en-4-ynoxy]phenyl]propanoate

ethyl (2S)-2-ethoxy-3-[4-[(Z)-5-phenylpent-2-en-4-ynoxy]phenyl]propanoate (PubChem CID 87841499) has the molecular formula C24H26O4 and a molecular weight of 378.47 g/mol. Its IUPAC name is ethyl (2S)-2-ethoxy-3-[4-[(Z)-5-phenylpent-2-en-4-ynoxy]phenyl]propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-ethoxy-3-[4-[(Z)-5-phenylpent-2-en-4-ynoxy]phenyl]propanoate
PubChem CID87841499
Molecular FormulaC24H26O4
Molecular Weight378.47 g/mol
Exact Mass378.18
IUPAC Nameethyl (2S)-2-ethoxy-3-[4-[(Z)-5-phenylpent-2-en-4-ynoxy]phenyl]propanoate
SMILESCCOC(=O)[C@H](Cc1ccc(OC/C=C\C#Cc2ccccc2)cc1)OCC
InChIInChI=1S/C24H26O4/c1-3-26-23(24(25)27-4-2)19-21-14-16-22(17-15-21)28-18-10-6-9-13-20-11-7-5-8-12-20/h5-8,10-12,14-17,23H,3-4,18-19H2,1-2H3/b10-6-/t23-/m0/s1
InChIKeyDZSYJXNOEAYDFC-ZJZKVMBWSA-N
XLogP4.18
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[(E)-5-[3-[(E)-5-[4-(2-carboxy-2-ethoxyethyl)phenoxy]pent-3-en-1-ynyl]phenyl]pent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid
CID 21102408
ethyl 3-[4-[(E)-3-[3,5-bis(2-phenylethynyl)phenyl]prop-2-enoxy]phenyl]-2-ethoxypropanoate
CID 10280973
3-[4-[(Z)-5-(3,5-dichlorophenyl)pent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid
CID 59064582
3-[4-[(E)-5-(3,5-dichlorophenyl)pent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid
CID 18522371
(2S)-3-[4-[(Z)-5-(3,5-dimethoxyphenyl)pent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid
CID 87842963
ethyl (2S)-3-[4-[5-[3-[5-[4-[(2S)-2,3-diethoxy-3-oxopropyl]phenoxy]-3-methylpent-3-en-1-ynyl]phenyl]-3-methylpent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoate
CID 90692017
ethyl 2-ethoxy-3-[4-[(E)-3-(3-phenoxyphenyl)prop-2-enoxy]phenyl]propanoate
CID 10275435
ethyl 2-ethoxy-3-[3-[(E)-3-methyl-5-phenylpent-2-en-4-ynoxy]phenyl]propanoate
CID 58841872
ethyl 3-[4-[(E)-3-(1-benzofuran-2-yl)prop-2-enoxy]phenyl]-2-ethoxypropanoate
CID 10135257
(2S)-2-ethoxy-3-[4-(3-methyl-5-phenylpent-2-en-4-ynoxy)phenyl]propanoic acid
CID 91039422
2-ethoxy-3-[4-[4-[4-(3-ethoxy-2-hydroxy-3-oxopropyl)phenoxy]but-2-enoxy]phenyl]propanoic acid
CID 91044572
ethyl (2R)-2-ethoxy-3-(4-hydroxyphenyl)propanoate;ethyl (2R)-2-ethoxy-3-(4-phenylmethoxyphenyl)propanoate
CID 159032947

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-ethoxy-3-[4-[(Z)-5-phenylpent-2-en-4-ynoxy]phenyl]propanoate?
The IUPAC name of ethyl (2S)-2-ethoxy-3-[4-[(Z)-5-phenylpent-2-en-4-ynoxy]phenyl]propanoate (CID 87841499) is ethyl (2S)-2-ethoxy-3-[4-[(Z)-5-phenylpent-2-en-4-ynoxy]phenyl]propanoate.
What is the SMILES notation for ethyl (2S)-2-ethoxy-3-[4-[(Z)-5-phenylpent-2-en-4-ynoxy]phenyl]propanoate?
The canonical SMILES for ethyl (2S)-2-ethoxy-3-[4-[(Z)-5-phenylpent-2-en-4-ynoxy]phenyl]propanoate is CCOC(=O)[C@H](Cc1ccc(OC/C=C\C#Cc2ccccc2)cc1)OCC.
What is the InChIKey of ethyl (2S)-2-ethoxy-3-[4-[(Z)-5-phenylpent-2-en-4-ynoxy]phenyl]propanoate?
The InChIKey is DZSYJXNOEAYDFC-ZJZKVMBWSA-N. The full InChI is InChI=1S/C24H26O4/c1-3-26-23(24(25)27-4-2)19-21-14-16-22(17-15-21)28-18-10-6-9-13-20-11-7-5-8-12-20/h5-8,10-12,14-17,23H,3-4,18-19H2,1-2H3/b10-6-/t23-/m0/s1.
What are the key properties of ethyl (2S)-2-ethoxy-3-[4-[(Z)-5-phenylpent-2-en-4-ynoxy]phenyl]propanoate?
ethyl (2S)-2-ethoxy-3-[4-[(Z)-5-phenylpent-2-en-4-ynoxy]phenyl]propanoate has a molecular weight of 378.47 g/mol, XLogP of 4.18, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-ethoxy-3-[4-[(Z)-5-phenylpent-2-en-4-ynoxy]phenyl]propanoate is sourced from PubChem (CID 87841499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).