(2S)-3-[4-[(E)-5-(1,5-dimethoxycyclohexa-2,4-dien-1-yl)pent-2-en-4-ynoxy]phenyl]-2-ethoxybutanoic acid

C25H30O6 — CID 87840958

IUPAC(2S)-3-[4-[(E)-5-(1,5-dimethoxycyclohexa-2,4-dien-1-yl)pent-2-en-4-ynoxy]phenyl]-2-ethoxybutanoic acid
SMILESCCO[C@H](C(=O)O)C(C)c1ccc(OC/C=C/C#CC2(OC)C=CC=C(OC)C2)cc1
InChIInChI=1S/C25H30O6/c1-5-30-23(24(26)27)19(2)20-11-13-21(14-12-20)31-17-8-6-7-15-25(29-4)16-9-10-22(18-25)28-3/h6,8-14,16,19,23H,5,17-18H2,1-4H3,(H,26,27)/b8-6+/t19?,23-,25?/m0/s1
InChIKeyJTOPUSNCDKUGJU-BBCNVBMOSA-N
MW426.51 g/mol
LogP4.09
Rot. Bonds10

About (2S)-3-[4-[(E)-5-(1,5-dimethoxycyclohexa-2,4-dien-1-yl)pent-2-en-4-ynoxy]phenyl]-2-ethoxybutanoic acid

(2S)-3-[4-[(E)-5-(1,5-dimethoxycyclohexa-2,4-dien-1-yl)pent-2-en-4-ynoxy]phenyl]-2-ethoxybutanoic acid (PubChem CID 87840958) has the molecular formula C25H30O6 and a molecular weight of 426.51 g/mol. Its IUPAC name is (2S)-3-[4-[(E)-5-(1,5-dimethoxycyclohexa-2,4-dien-1-yl)pent-2-en-4-ynoxy]phenyl]-2-ethoxybutanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-[(E)-5-(1,5-dimethoxycyclohexa-2,4-dien-1-yl)pent-2-en-4-ynoxy]phenyl]-2-ethoxybutanoic acid
PubChem CID87840958
Molecular FormulaC25H30O6
Molecular Weight426.51 g/mol
Exact Mass426.20
IUPAC Name(2S)-3-[4-[(E)-5-(1,5-dimethoxycyclohexa-2,4-dien-1-yl)pent-2-en-4-ynoxy]phenyl]-2-ethoxybutanoic acid
SMILESCCO[C@H](C(=O)O)C(C)c1ccc(OC/C=C/C#CC2(OC)C=CC=C(OC)C2)cc1
InChIInChI=1S/C25H30O6/c1-5-30-23(24(26)27)19(2)20-11-13-21(14-12-20)31-17-8-6-7-15-25(29-4)16-9-10-22(18-25)28-3/h6,8-14,16,19,23H,5,17-18H2,1-4H3,(H,26,27)/b8-6+/t19?,23-,25?/m0/s1
InChIKeyJTOPUSNCDKUGJU-BBCNVBMOSA-N
XLogP4.09
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.51
LogP ≤ 54.09
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-[(E)-5-(1,5-dimethoxycyclohexa-2,4-dien-1-yl)pent-2-en-4-ynoxy]-3-iodophenyl]-2-ethoxypropanoic acid
CID 87841665
(2S)-3-[4-[(E)-5-[1,5-bis(2,2,2-trifluoroethoxy)cyclohexa-2,4-dien-1-yl]pent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid
CID 87842132
(2S)-3-[4-[5-[1,5-bis(2,2,2-trifluoroethoxy)cyclohexa-2,4-dien-1-yl]pent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid
CID 173171101
(2S)-3-[4-[(E)-5-[1,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-3-methylpent-2-en-4-ynoxy]phenyl]-2-ethoxybutanoic acid
CID 142657642
(2S)-3-[4-[5-[1,5-bis(2,2,2-trifluoroethoxy)cyclohexa-2,4-dien-1-yl]pent-2-en-4-ynoxy]-3-iodophenyl]-2-ethoxypropanoic acid
CID 173170751
(2S)-3-[4-[(Z)-5-(3,5-dimethoxyphenyl)pent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid
CID 87842963
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
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
(E)-4-(4-butan-2-ylphenoxy)but-2-enoic acid
CID 107663461
(2S)-3-[4-[(E)-5-(1,5-difluorocyclohexa-2,4-dien-1-yl)-3-methylpent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid
CID 87842252
(2S)-3-[4-[5-(1,5-difluorocyclohexa-2,4-dien-1-yl)-3-methylpent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid
CID 173171137

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[(E)-5-(1,5-dimethoxycyclohexa-2,4-dien-1-yl)pent-2-en-4-ynoxy]phenyl]-2-ethoxybutanoic acid?
The IUPAC name of (2S)-3-[4-[(E)-5-(1,5-dimethoxycyclohexa-2,4-dien-1-yl)pent-2-en-4-ynoxy]phenyl]-2-ethoxybutanoic acid (CID 87840958) is (2S)-3-[4-[(E)-5-(1,5-dimethoxycyclohexa-2,4-dien-1-yl)pent-2-en-4-ynoxy]phenyl]-2-ethoxybutanoic acid.
What is the SMILES notation for (2S)-3-[4-[(E)-5-(1,5-dimethoxycyclohexa-2,4-dien-1-yl)pent-2-en-4-ynoxy]phenyl]-2-ethoxybutanoic acid?
The canonical SMILES for (2S)-3-[4-[(E)-5-(1,5-dimethoxycyclohexa-2,4-dien-1-yl)pent-2-en-4-ynoxy]phenyl]-2-ethoxybutanoic acid is CCO[C@H](C(=O)O)C(C)c1ccc(OC/C=C/C#CC2(OC)C=CC=C(OC)C2)cc1.
What is the InChIKey of (2S)-3-[4-[(E)-5-(1,5-dimethoxycyclohexa-2,4-dien-1-yl)pent-2-en-4-ynoxy]phenyl]-2-ethoxybutanoic acid?
The InChIKey is JTOPUSNCDKUGJU-BBCNVBMOSA-N. The full InChI is InChI=1S/C25H30O6/c1-5-30-23(24(26)27)19(2)20-11-13-21(14-12-20)31-17-8-6-7-15-25(29-4)16-9-10-22(18-25)28-3/h6,8-14,16,19,23H,5,17-18H2,1-4H3,(H,26,27)/b8-6+/t19?,23-,25?/m0/s1.
What are the key properties of (2S)-3-[4-[(E)-5-(1,5-dimethoxycyclohexa-2,4-dien-1-yl)pent-2-en-4-ynoxy]phenyl]-2-ethoxybutanoic acid?
(2S)-3-[4-[(E)-5-(1,5-dimethoxycyclohexa-2,4-dien-1-yl)pent-2-en-4-ynoxy]phenyl]-2-ethoxybutanoic acid has a molecular weight of 426.51 g/mol, XLogP of 4.09, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-[(E)-5-(1,5-dimethoxycyclohexa-2,4-dien-1-yl)pent-2-en-4-ynoxy]phenyl]-2-ethoxybutanoic acid is sourced from PubChem (CID 87840958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).