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

C46H46O8 — CID 58864661

IUPAC3-[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
SMILESCCOC(Cc1ccc(OC/C=C(\C)C#Cc2ccc(-c3ccc(C#C/C(C)=C/COc4ccc(CC(OCC)C(=O)O)cc4)cc3)cc2)cc1)C(=O)O
InChIInChI=1S/C46H46O8/c1-5-51-43(45(47)48)31-37-15-23-41(24-16-37)53-29-27-33(3)7-9-35-11-19-39(20-12-35)40-21-13-36(14-22-40)10-8-34(4)28-30-54-42-25-17-38(18-26-42)32-44(46(49)50)52-6-2/h11-28,43-44H,5-6,29-32H2,1-4H3,(H,47,48)(H,49,50)/b33-27+,34-28+
InChIKeyUXLDJCPBPWANCD-SWMYPXFDSA-N
MW726.87 g/mol
LogP8.17
Rot. Bonds17

About 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

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 (PubChem CID 58864661) has the molecular formula C46H46O8 and a molecular weight of 726.87 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID58864661
Molecular FormulaC46H46O8
Molecular Weight726.87 g/mol
Exact Mass726.32
IUPAC Name3-[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
SMILESCCOC(Cc1ccc(OC/C=C(\C)C#Cc2ccc(-c3ccc(C#C/C(C)=C/COc4ccc(CC(OCC)C(=O)O)cc4)cc3)cc2)cc1)C(=O)O
InChIInChI=1S/C46H46O8/c1-5-51-43(45(47)48)31-37-15-23-41(24-16-37)53-29-27-33(3)7-9-35-11-19-39(20-12-35)40-21-13-36(14-22-40)10-8-34(4)28-30-54-42-25-17-38(18-26-42)32-44(46(49)50)52-6-2/h11-28,43-44H,5-6,29-32H2,1-4H3,(H,47,48)(H,49,50)/b33-27+,34-28+
InChIKeyUXLDJCPBPWANCD-SWMYPXFDSA-N
XLogP8.17
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.87
LogP ≤ 58.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

(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
(2S)-2-ethoxy-3-[4-[(E)-3-methyl-5-naphthalen-1-ylpent-2-en-4-ynoxy]phenyl]propanoic acid
CID 10273235
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
2-ethoxy-3-[4-[3-(4-phenylphenyl)but-2-enoxy]phenyl]propanoic acid
CID 69457142
3-[4-[3,3-bis(4-phenylphenyl)prop-2-enoxy]phenyl]-2-ethoxypropanoic acid
CID 22270320
(2S)-3-[4-[3,3-bis(4-phenylphenyl)prop-2-enoxy]phenyl]-2-ethoxypropanoic acid
CID 15942850
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
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
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(Cc1ccc(OC/C=C(\C)C#Cc2ccc(-c3ccc(C#C/C(C)=C/COc4ccc(CC(OCC)C(=O)O)cc4)cc3)cc2)cc1)C(=O)O.
What is the InChIKey of 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?
The InChIKey is UXLDJCPBPWANCD-SWMYPXFDSA-N. The full InChI is InChI=1S/C46H46O8/c1-5-51-43(45(47)48)31-37-15-23-41(24-16-37)53-29-27-33(3)7-9-35-11-19-39(20-12-35)40-21-13-36(14-22-40)10-8-34(4)28-30-54-42-25-17-38(18-26-42)32-44(46(49)50)52-6-2/h11-28,43-44H,5-6,29-32H2,1-4H3,(H,47,48)(H,49,50)/b33-27+,34-28+.
What are the key properties of 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?
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 has a molecular weight of 726.87 g/mol, XLogP of 8.17, 17 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58864661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).