(2S)-3-[3-bromo-4-[(E)-5-(3,5-dimethoxyphenyl)-3-methylpent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid

C25H27BrO6 — CID 87840457

IUPAC(2S)-3-[3-bromo-4-[(E)-5-(3,5-dimethoxyphenyl)-3-methylpent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid
SMILESCCO[C@@H](Cc1ccc(OC/C=C(\C)C#Cc2cc(OC)cc(OC)c2)c(Br)c1)C(=O)O
InChIInChI=1S/C25H27BrO6/c1-5-31-24(25(27)28)15-19-8-9-23(22(26)14-19)32-11-10-17(2)6-7-18-12-20(29-3)16-21(13-18)30-4/h8-10,12-14,16,24H,5,11,15H2,1-4H3,(H,27,28)/b17-10+/t24-/m0/s1
InChIKeyARSPGEHXNVAVEK-GOOYREHVSA-N
MW503.39 g/mol
LogP4.88
Rot. Bonds10

About (2S)-3-[3-bromo-4-[(E)-5-(3,5-dimethoxyphenyl)-3-methylpent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid

(2S)-3-[3-bromo-4-[(E)-5-(3,5-dimethoxyphenyl)-3-methylpent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid (PubChem CID 87840457) has the molecular formula C25H27BrO6 and a molecular weight of 503.39 g/mol. Its IUPAC name is (2S)-3-[3-bromo-4-[(E)-5-(3,5-dimethoxyphenyl)-3-methylpent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid.

Molecular Properties

Compound Name(2S)-3-[3-bromo-4-[(E)-5-(3,5-dimethoxyphenyl)-3-methylpent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid
PubChem CID87840457
Molecular FormulaC25H27BrO6
Molecular Weight503.39 g/mol
Exact Mass502.10
IUPAC Name(2S)-3-[3-bromo-4-[(E)-5-(3,5-dimethoxyphenyl)-3-methylpent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid
SMILESCCO[C@@H](Cc1ccc(OC/C=C(\C)C#Cc2cc(OC)cc(OC)c2)c(Br)c1)C(=O)O
InChIInChI=1S/C25H27BrO6/c1-5-31-24(25(27)28)15-19-8-9-23(22(26)14-19)32-11-10-17(2)6-7-18-12-20(29-3)16-21(13-18)30-4/h8-10,12-14,16,24H,5,11,15H2,1-4H3,(H,27,28)/b17-10+/t24-/m0/s1
InChIKeyARSPGEHXNVAVEK-GOOYREHVSA-N
XLogP4.88
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.39
LogP ≤ 54.88
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

3-[3-bromo-4-[5-(3,5-dimethoxyphenyl)-3-methylpent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid
CID 85332257
3-[3-bromo-4-[5-(3,5-diethoxyphenyl)-3-methylpent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid
CID 85327165
(2S)-3-[3-bromo-4-[5-(3,5-difluorophenyl)-3-methylpent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid
CID 90887874
3-[4-[(Z)-5-[2,4-bis(trifluoromethoxy)phenyl]-3-methylpent-2-en-4-ynoxy]-3-bromophenyl]-2-ethoxypropanoic acid
CID 10211037
(2S)-3-[4-[(Z)-5-(3,5-diethoxyphenyl)-3-methylpent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid
CID 87841821
(2S)-3-[4-[(Z)-5-(3,5-diiodophenyl)-3-methylpent-2-en-4-ynoxy]-3-iodophenyl]-2-ethoxypropanoic acid
CID 87841141
(2S)-3-[3-bromo-4-[(E)-5-(3,5-diethoxyphenyl)pent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid
CID 87841113
3-[4-[(Z)-5-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-methylpent-2-en-4-ynoxy]-3-iodophenyl]-2-ethoxypropanoic acid
CID 10283429
(2S)-3-[4-[(E)-5-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-methylpent-2-en-4-ynoxy]-3-iodophenyl]-2-ethoxypropanoic acid
CID 87842130
3-[4-[5-[3,5-bis(trifluoromethoxy)phenyl]-3-methylpent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid
CID 85332516
3-[4-[(Z)-5-[3,5-bis(trifluoromethoxy)phenyl]-3-methylpent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid
CID 10165452
3-[4-[(Z)-5-(3,5-difluorophenyl)-3-methylpent-2-en-4-ynoxy]-3-iodophenyl]-2-ethoxypropanoic acid
CID 10279871

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[3-bromo-4-[(E)-5-(3,5-dimethoxyphenyl)-3-methylpent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid?
The IUPAC name of (2S)-3-[3-bromo-4-[(E)-5-(3,5-dimethoxyphenyl)-3-methylpent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid (CID 87840457) is (2S)-3-[3-bromo-4-[(E)-5-(3,5-dimethoxyphenyl)-3-methylpent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid.
What is the SMILES notation for (2S)-3-[3-bromo-4-[(E)-5-(3,5-dimethoxyphenyl)-3-methylpent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid?
The canonical SMILES for (2S)-3-[3-bromo-4-[(E)-5-(3,5-dimethoxyphenyl)-3-methylpent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid is CCO[C@@H](Cc1ccc(OC/C=C(\C)C#Cc2cc(OC)cc(OC)c2)c(Br)c1)C(=O)O.
What is the InChIKey of (2S)-3-[3-bromo-4-[(E)-5-(3,5-dimethoxyphenyl)-3-methylpent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid?
The InChIKey is ARSPGEHXNVAVEK-GOOYREHVSA-N. The full InChI is InChI=1S/C25H27BrO6/c1-5-31-24(25(27)28)15-19-8-9-23(22(26)14-19)32-11-10-17(2)6-7-18-12-20(29-3)16-21(13-18)30-4/h8-10,12-14,16,24H,5,11,15H2,1-4H3,(H,27,28)/b17-10+/t24-/m0/s1.
What are the key properties of (2S)-3-[3-bromo-4-[(E)-5-(3,5-dimethoxyphenyl)-3-methylpent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid?
(2S)-3-[3-bromo-4-[(E)-5-(3,5-dimethoxyphenyl)-3-methylpent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid has a molecular weight of 503.39 g/mol, XLogP of 4.88, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[3-bromo-4-[(E)-5-(3,5-dimethoxyphenyl)-3-methylpent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 87840457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).