(2S)-3-[4-[(Z)-5-(3,5-dimethoxyphenyl)pent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid

C24H26O6 — CID 87842963

IUPAC(2S)-3-[4-[(Z)-5-(3,5-dimethoxyphenyl)pent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid
SMILESCCO[C@@H](Cc1ccc(OC/C=C\C#Cc2cc(OC)cc(OC)c2)cc1)C(=O)O
InChIInChI=1S/C24H26O6/c1-4-29-23(24(25)26)16-18-9-11-20(12-10-18)30-13-7-5-6-8-19-14-21(27-2)17-22(15-19)28-3/h5,7,9-12,14-15,17,23H,4,13,16H2,1-3H3,(H,25,26)/b7-5-/t23-/m0/s1
InChIKeyAIXJVDVWFQIOSD-DADDIACRSA-N
MW410.47 g/mol
LogP3.72
Rot. Bonds10

About (2S)-3-[4-[(Z)-5-(3,5-dimethoxyphenyl)pent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid

(2S)-3-[4-[(Z)-5-(3,5-dimethoxyphenyl)pent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid (PubChem CID 87842963) has the molecular formula C24H26O6 and a molecular weight of 410.47 g/mol. Its IUPAC name is (2S)-3-[4-[(Z)-5-(3,5-dimethoxyphenyl)pent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-[(Z)-5-(3,5-dimethoxyphenyl)pent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid
PubChem CID87842963
Molecular FormulaC24H26O6
Molecular Weight410.47 g/mol
Exact Mass410.17
IUPAC Name(2S)-3-[4-[(Z)-5-(3,5-dimethoxyphenyl)pent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid
SMILESCCO[C@@H](Cc1ccc(OC/C=C\C#Cc2cc(OC)cc(OC)c2)cc1)C(=O)O
InChIInChI=1S/C24H26O6/c1-4-29-23(24(25)26)16-18-9-11-20(12-10-18)30-13-7-5-6-8-19-14-21(27-2)17-22(15-19)28-3/h5,7,9-12,14-15,17,23H,4,13,16H2,1-3H3,(H,25,26)/b7-5-/t23-/m0/s1
InChIKeyAIXJVDVWFQIOSD-DADDIACRSA-N
XLogP3.72
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-3-[4-[(Z)-5-(3,5-dimethoxyphenyl)pent-2-en-4-ynoxy]-3-iodophenyl]-2-ethoxypropanoic acid
CID 87841468
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
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
(2S)-3-[3-bromo-4-[(E)-5-(3,5-diethoxyphenyl)pent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid
CID 87841113
ethyl (2S)-2-ethoxy-3-[4-[(Z)-5-phenylpent-2-en-4-ynoxy]phenyl]propanoate
CID 87841499
(2S)-3-[4-[(E)-5-(3,5-diiodophenyl)pent-2-en-4-ynoxy]-3-iodophenyl]-2-ethoxypropanoic acid
CID 87841232
(2S)-3-[4-[(Z)-5-(3,5-diethoxyphenyl)-3-methylpent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid
CID 87841821
3-[3-bromo-4-[5-(3,5-diiodophenyl)pent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid
CID 173170796
2-ethoxy-3-(4-methoxyphenyl)propanoic acid
CID 11183680
(2S)-3-[4-[(Z)-5-(3,5-dibromophenyl)pent-2-en-4-ynoxy]-3-iodophenyl]-2-ethoxypropanoic acid
CID 87841026
(2S)-3-[4-[(Z)-5-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-methylpent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid
CID 87840895

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[(Z)-5-(3,5-dimethoxyphenyl)pent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid?
The IUPAC name of (2S)-3-[4-[(Z)-5-(3,5-dimethoxyphenyl)pent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid (CID 87842963) is (2S)-3-[4-[(Z)-5-(3,5-dimethoxyphenyl)pent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid.
What is the SMILES notation for (2S)-3-[4-[(Z)-5-(3,5-dimethoxyphenyl)pent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid?
The canonical SMILES for (2S)-3-[4-[(Z)-5-(3,5-dimethoxyphenyl)pent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid is CCO[C@@H](Cc1ccc(OC/C=C\C#Cc2cc(OC)cc(OC)c2)cc1)C(=O)O.
What is the InChIKey of (2S)-3-[4-[(Z)-5-(3,5-dimethoxyphenyl)pent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid?
The InChIKey is AIXJVDVWFQIOSD-DADDIACRSA-N. The full InChI is InChI=1S/C24H26O6/c1-4-29-23(24(25)26)16-18-9-11-20(12-10-18)30-13-7-5-6-8-19-14-21(27-2)17-22(15-19)28-3/h5,7,9-12,14-15,17,23H,4,13,16H2,1-3H3,(H,25,26)/b7-5-/t23-/m0/s1.
What are the key properties of (2S)-3-[4-[(Z)-5-(3,5-dimethoxyphenyl)pent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid?
(2S)-3-[4-[(Z)-5-(3,5-dimethoxyphenyl)pent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid has a molecular weight of 410.47 g/mol, XLogP of 3.72, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-[(Z)-5-(3,5-dimethoxyphenyl)pent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 87842963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).