(2S)-3-[4-[5-(1,5-difluorocyclohexa-2,4-dien-1-yl)-3-methylpent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid

C23H24F2O4 — CID 173171137

IUPAC(2S)-3-[4-[5-(1,5-difluorocyclohexa-2,4-dien-1-yl)-3-methylpent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid
SMILESCCO[C@@H](Cc1ccc(OCC=C(C)C#CC2(F)C=CC=C(F)C2)cc1)C(=O)O
InChIInChI=1S/C23H24F2O4/c1-3-28-21(22(26)27)15-18-6-8-20(9-7-18)29-14-11-17(2)10-13-23(25)12-4-5-19(24)16-23/h4-9,11-12,21H,3,14-16H2,1-2H3,(H,26,27)/t21-,23?/m0/s1
InChIKeyQSXPIVXJOKEOGW-BBQAJUCSSA-N
MW402.44 g/mol
LogP4.57
Rot. Bonds8

About (2S)-3-[4-[5-(1,5-difluorocyclohexa-2,4-dien-1-yl)-3-methylpent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid

(2S)-3-[4-[5-(1,5-difluorocyclohexa-2,4-dien-1-yl)-3-methylpent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid (PubChem CID 173171137) has the molecular formula C23H24F2O4 and a molecular weight of 402.44 g/mol. Its IUPAC name is (2S)-3-[4-[5-(1,5-difluorocyclohexa-2,4-dien-1-yl)-3-methylpent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-[5-(1,5-difluorocyclohexa-2,4-dien-1-yl)-3-methylpent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid
PubChem CID173171137
Molecular FormulaC23H24F2O4
Molecular Weight402.44 g/mol
Exact Mass402.16
IUPAC Name(2S)-3-[4-[5-(1,5-difluorocyclohexa-2,4-dien-1-yl)-3-methylpent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid
SMILESCCO[C@@H](Cc1ccc(OCC=C(C)C#CC2(F)C=CC=C(F)C2)cc1)C(=O)O
InChIInChI=1S/C23H24F2O4/c1-3-28-21(22(26)27)15-18-6-8-20(9-7-18)29-14-11-17(2)10-13-23(25)12-4-5-19(24)16-23/h4-9,11-12,21H,3,14-16H2,1-2H3,(H,26,27)/t21-,23?/m0/s1
InChIKeyQSXPIVXJOKEOGW-BBQAJUCSSA-N
XLogP4.57
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.44
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-difluorocyclohexa-2,4-dien-1-yl)-3-methylpent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid
CID 87842252
(2S)-3-[3-chloro-4-[(Z)-5-(1,5-difluorocyclohexa-2,4-dien-1-yl)-3-methylpent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid
CID 87841764
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
(2S)-2-ethoxy-3-[4-(3-methyl-5-phenylpent-2-en-4-ynoxy)phenyl]propanoic acid
CID 91039422
(2S)-3-[4-[(Z)-5-(3,5-diethoxyphenyl)-3-methylpent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid
CID 87841821
3-[4-[(Z)-5-[3,5-bis(trifluoromethoxy)phenyl]-3-methylpent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid
CID 10165452
3-[4-[5-[3,5-bis(trifluoromethoxy)phenyl]-3-methylpent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid
CID 85332516
(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
(2S)-2-ethoxy-3-[4-[(E)-3-methyl-5-naphthalen-1-ylpent-2-en-4-ynoxy]phenyl]propanoic acid
CID 10273235
(2S)-3-[3-bromo-4-[5-(1,5-diethoxycyclohexa-2,4-dien-1-yl)-3-methylpent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid
CID 173170807
2-ethoxy-3-[4-[3-(4-phenylphenyl)but-2-enoxy]phenyl]propanoic acid
CID 69457142
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-[4-[5-(1,5-difluorocyclohexa-2,4-dien-1-yl)-3-methylpent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid?
The IUPAC name of (2S)-3-[4-[5-(1,5-difluorocyclohexa-2,4-dien-1-yl)-3-methylpent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid (CID 173171137) is (2S)-3-[4-[5-(1,5-difluorocyclohexa-2,4-dien-1-yl)-3-methylpent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid.
What is the SMILES notation for (2S)-3-[4-[5-(1,5-difluorocyclohexa-2,4-dien-1-yl)-3-methylpent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid?
The canonical SMILES for (2S)-3-[4-[5-(1,5-difluorocyclohexa-2,4-dien-1-yl)-3-methylpent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid is CCO[C@@H](Cc1ccc(OCC=C(C)C#CC2(F)C=CC=C(F)C2)cc1)C(=O)O.
What is the InChIKey of (2S)-3-[4-[5-(1,5-difluorocyclohexa-2,4-dien-1-yl)-3-methylpent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid?
The InChIKey is QSXPIVXJOKEOGW-BBQAJUCSSA-N. The full InChI is InChI=1S/C23H24F2O4/c1-3-28-21(22(26)27)15-18-6-8-20(9-7-18)29-14-11-17(2)10-13-23(25)12-4-5-19(24)16-23/h4-9,11-12,21H,3,14-16H2,1-2H3,(H,26,27)/t21-,23?/m0/s1.
What are the key properties of (2S)-3-[4-[5-(1,5-difluorocyclohexa-2,4-dien-1-yl)-3-methylpent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid?
(2S)-3-[4-[5-(1,5-difluorocyclohexa-2,4-dien-1-yl)-3-methylpent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid has a molecular weight of 402.44 g/mol, XLogP of 4.57, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-[5-(1,5-difluorocyclohexa-2,4-dien-1-yl)-3-methylpent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 173171137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).