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

C25H28O4 — CID 58841872

IUPACethyl 2-ethoxy-3-[3-[(E)-3-methyl-5-phenylpent-2-en-4-ynoxy]phenyl]propanoate
SMILESCCOC(=O)C(Cc1cccc(OC/C=C(\C)C#Cc2ccccc2)c1)OCC
InChIInChI=1S/C25H28O4/c1-4-27-24(25(26)28-5-2)19-22-12-9-13-23(18-22)29-17-16-20(3)14-15-21-10-7-6-8-11-21/h6-13,16,18,24H,4-5,17,19H2,1-3H3/b20-16+
InChIKeyQSMZANQFJZSTOW-CAPFRKAQSA-N
MW392.50 g/mol
LogP4.57
Rot. Bonds9

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

ethyl 2-ethoxy-3-[3-[(E)-3-methyl-5-phenylpent-2-en-4-ynoxy]phenyl]propanoate (PubChem CID 58841872) has the molecular formula C25H28O4 and a molecular weight of 392.50 g/mol. Its IUPAC name is ethyl 2-ethoxy-3-[3-[(E)-3-methyl-5-phenylpent-2-en-4-ynoxy]phenyl]propanoate.

Molecular Properties

Compound Nameethyl 2-ethoxy-3-[3-[(E)-3-methyl-5-phenylpent-2-en-4-ynoxy]phenyl]propanoate
PubChem CID58841872
Molecular FormulaC25H28O4
Molecular Weight392.50 g/mol
Exact Mass392.20
IUPAC Nameethyl 2-ethoxy-3-[3-[(E)-3-methyl-5-phenylpent-2-en-4-ynoxy]phenyl]propanoate
SMILESCCOC(=O)C(Cc1cccc(OC/C=C(\C)C#Cc2ccccc2)c1)OCC
InChIInChI=1S/C25H28O4/c1-4-27-24(25(26)28-5-2)19-22-12-9-13-23(18-22)29-17-16-20(3)14-15-21-10-7-6-8-11-21/h6-13,16,18,24H,4-5,17,19H2,1-3H3/b20-16+
InChIKeyQSMZANQFJZSTOW-CAPFRKAQSA-N
XLogP4.57
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 54.57
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

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
(2S)-2-ethoxy-3-[4-(3-methyl-5-phenylpent-2-en-4-ynoxy)phenyl]propanoic acid
CID 91039422
ethyl (2S)-2-ethoxy-3-[4-[(Z)-5-phenylpent-2-en-4-ynoxy]phenyl]propanoate
CID 87841499
3-[4-[(E)-5-[4-[4-[(E)-5-[4-(2-carboxy-2-ethoxyethyl)phenoxy]-3-methylpent-3-en-1-ynyl]phenyl]phenyl]-3-methylpent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid
CID 58864661
ethyl 2-ethoxy-3-[4-[(E)-3-(4-phenoxyphenyl)but-2-enoxy]phenyl]propanoate
CID 10204857
(2S)-2-ethoxy-3-[4-[(E)-3-methyl-5-naphthalen-1-ylpent-2-en-4-ynoxy]phenyl]propanoic acid
CID 10273235
ethyl 3-[4-[(E)-3-[3,5-bis(2-phenylethynyl)phenyl]prop-2-enoxy]phenyl]-2-ethoxypropanoate
CID 10280973
(2S)-3-[4-[(Z)-5-(3,5-diethoxyphenyl)-3-methylpent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid
CID 87841821
ethyl 2-ethoxy-3-[3-(2-phenylmethoxyiminopropoxy)phenyl]propanoate
CID 87892824
ethyl 2-ethoxy-3-[4-[(E)-3-(3-phenoxyphenyl)prop-2-enoxy]phenyl]propanoate
CID 10275435
2-ethoxy-3-[4-[(E)-5-[7-[(Z)-5-[4-(2-ethoxy-1-hydroxy-2-oxoethyl)phenoxy]-3-methylpent-3-en-1-ynyl]-9-oxofluoren-2-yl]-3-methylpent-2-en-4-ynoxy]phenyl]propanoic acid
CID 10283812
ethyl (2S)-3-[4-[3-(2,4-diphenylphenyl)but-2-enoxy]phenyl]-2-ethoxypropanoate
CID 90940529

Frequently Asked Questions

What is the IUPAC name of ethyl 2-ethoxy-3-[3-[(E)-3-methyl-5-phenylpent-2-en-4-ynoxy]phenyl]propanoate?
The IUPAC name of ethyl 2-ethoxy-3-[3-[(E)-3-methyl-5-phenylpent-2-en-4-ynoxy]phenyl]propanoate (CID 58841872) is ethyl 2-ethoxy-3-[3-[(E)-3-methyl-5-phenylpent-2-en-4-ynoxy]phenyl]propanoate.
What is the SMILES notation for ethyl 2-ethoxy-3-[3-[(E)-3-methyl-5-phenylpent-2-en-4-ynoxy]phenyl]propanoate?
The canonical SMILES for ethyl 2-ethoxy-3-[3-[(E)-3-methyl-5-phenylpent-2-en-4-ynoxy]phenyl]propanoate is CCOC(=O)C(Cc1cccc(OC/C=C(\C)C#Cc2ccccc2)c1)OCC.
What is the InChIKey of ethyl 2-ethoxy-3-[3-[(E)-3-methyl-5-phenylpent-2-en-4-ynoxy]phenyl]propanoate?
The InChIKey is QSMZANQFJZSTOW-CAPFRKAQSA-N. The full InChI is InChI=1S/C25H28O4/c1-4-27-24(25(26)28-5-2)19-22-12-9-13-23(18-22)29-17-16-20(3)14-15-21-10-7-6-8-11-21/h6-13,16,18,24H,4-5,17,19H2,1-3H3/b20-16+.
What are the key properties of ethyl 2-ethoxy-3-[3-[(E)-3-methyl-5-phenylpent-2-en-4-ynoxy]phenyl]propanoate?
ethyl 2-ethoxy-3-[3-[(E)-3-methyl-5-phenylpent-2-en-4-ynoxy]phenyl]propanoate has a molecular weight of 392.50 g/mol, XLogP of 4.57, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-ethoxy-3-[3-[(E)-3-methyl-5-phenylpent-2-en-4-ynoxy]phenyl]propanoate is sourced from PubChem (CID 58841872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).