ethyl 4-[4-[2-[4-[2-[4-[bis[4-[2-[4-[2-[4-(4-ethoxy-4-oxobutoxy)phenyl]ethynyl]phenyl]ethynyl]phenyl]phosphorylmethyl-[4-[2-[4-[2-[4-(4-ethoxy-4-oxobutoxy)phenyl]ethynyl]phenyl]ethynyl]phenyl]phosphoryl]phenyl]ethynyl]phenyl]ethynyl]phenoxy]butanoate

C113H94O14P2 — CID 139251225

IUPACethyl 4-[4-[2-[4-[2-[4-[bis[4-[2-[4-[2-[4-(4-ethoxy-4-oxobutoxy)phenyl]ethynyl]phenyl]ethynyl]phenyl]phosphorylmethyl-[4-[2-[4-[2-[4-(4-ethoxy-4-oxobutoxy)phenyl]ethynyl]phenyl]ethynyl]phenyl]phosphoryl]phenyl]ethynyl]phenyl]ethynyl]phenoxy]butanoate
SMILESCCOC(=O)CCCOc1ccc(C#Cc2ccc(C#Cc3ccc(P(=O)(CP(=O)(c4ccc(C#Cc5ccc(C#Cc6ccc(OCCCC(=O)OCC)cc6)cc5)cc4)c4ccc(C#Cc5ccc(C#Cc6ccc(OCCCC(=O)OCC)cc6)cc5)cc4)c4ccc(C#Cc5ccc(C#Cc6ccc(OCCCC(=O)OCC)cc6)cc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C113H94O14P2/c1-5-120-110(114)13-9-81-124-102-65-49-94(50-66-102)41-33-86-17-25-90(26-18-86)37-45-98-57-73-106(74-58-98)128(118,107-75-59-99(60-76-107)46-38-91-27-19-87(20-28-91)34-42-95-51-67-103(68-52-95)125-82-10-14-111(115)121-6-2)85-129(119,108-77-61-100(62-78-108)47-39-92-29-21-88(22-30-92)35-43-96-53-69-104(70-54-96)126-83-11-15-112(116)122-7-3)109-79-63-101(64-80-109)48-40-93-31-23-89(24-32-93)36-44-97-55-71-105(72-56-97)127-84-12-16-113(117)123-8-4/h17-32,49-80H,5-16,81-85H2,1-4H3
InChIKeyRFPWIXHFVHVRQU-UHFFFAOYSA-N
MW1737.93 g/mol
LogP19.06
Rot. Bonds30

About ethyl 4-[4-[2-[4-[2-[4-[bis[4-[2-[4-[2-[4-(4-ethoxy-4-oxobutoxy)phenyl]ethynyl]phenyl]ethynyl]phenyl]phosphorylmethyl-[4-[2-[4-[2-[4-(4-ethoxy-4-oxobutoxy)phenyl]ethynyl]phenyl]ethynyl]phenyl]phosphoryl]phenyl]ethynyl]phenyl]ethynyl]phenoxy]butanoate

ethyl 4-[4-[2-[4-[2-[4-[bis[4-[2-[4-[2-[4-(4-ethoxy-4-oxobutoxy)phenyl]ethynyl]phenyl]ethynyl]phenyl]phosphorylmethyl-[4-[2-[4-[2-[4-(4-ethoxy-4-oxobutoxy)phenyl]ethynyl]phenyl]ethynyl]phenyl]phosphoryl]phenyl]ethynyl]phenyl]ethynyl]phenoxy]butanoate (PubChem CID 139251225) has the molecular formula C113H94O14P2 and a molecular weight of 1737.93 g/mol. Its IUPAC name is ethyl 4-[4-[2-[4-[2-[4-[bis[4-[2-[4-[2-[4-(4-ethoxy-4-oxobutoxy)phenyl]ethynyl]phenyl]ethynyl]phenyl]phosphorylmethyl-[4-[2-[4-[2-[4-(4-ethoxy-4-oxobutoxy)phenyl]ethynyl]phenyl]ethynyl]phenyl]phosphoryl]phenyl]ethynyl]phenyl]ethynyl]phenoxy]butanoate.

Molecular Properties

Compound Nameethyl 4-[4-[2-[4-[2-[4-[bis[4-[2-[4-[2-[4-(4-ethoxy-4-oxobutoxy)phenyl]ethynyl]phenyl]ethynyl]phenyl]phosphorylmethyl-[4-[2-[4-[2-[4-(4-ethoxy-4-oxobutoxy)phenyl]ethynyl]phenyl]ethynyl]phenyl]phosphoryl]phenyl]ethynyl]phenyl]ethynyl]phenoxy]butanoate
PubChem CID139251225
Molecular FormulaC113H94O14P2
Molecular Weight1737.93 g/mol
Exact Mass1736.61
IUPAC Nameethyl 4-[4-[2-[4-[2-[4-[bis[4-[2-[4-[2-[4-(4-ethoxy-4-oxobutoxy)phenyl]ethynyl]phenyl]ethynyl]phenyl]phosphorylmethyl-[4-[2-[4-[2-[4-(4-ethoxy-4-oxobutoxy)phenyl]ethynyl]phenyl]ethynyl]phenyl]phosphoryl]phenyl]ethynyl]phenyl]ethynyl]phenoxy]butanoate
SMILESCCOC(=O)CCCOc1ccc(C#Cc2ccc(C#Cc3ccc(P(=O)(CP(=O)(c4ccc(C#Cc5ccc(C#Cc6ccc(OCCCC(=O)OCC)cc6)cc5)cc4)c4ccc(C#Cc5ccc(C#Cc6ccc(OCCCC(=O)OCC)cc6)cc5)cc4)c4ccc(C#Cc5ccc(C#Cc6ccc(OCCCC(=O)OCC)cc6)cc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C113H94O14P2/c1-5-120-110(114)13-9-81-124-102-65-49-94(50-66-102)41-33-86-17-25-90(26-18-86)37-45-98-57-73-106(74-58-98)128(118,107-75-59-99(60-76-107)46-38-91-27-19-87(20-28-91)34-42-95-51-67-103(68-52-95)125-82-10-14-111(115)121-6-2)85-129(119,108-77-61-100(62-78-108)47-39-92-29-21-88(22-30-92)35-43-96-53-69-104(70-54-96)126-83-11-15-112(116)122-7-3)109-79-63-101(64-80-109)48-40-93-31-23-89(24-32-93)36-44-97-55-71-105(72-56-97)127-84-12-16-113(117)123-8-4/h17-32,49-80H,5-16,81-85H2,1-4H3
InChIKeyRFPWIXHFVHVRQU-UHFFFAOYSA-N
XLogP19.06
TPSA176.26 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds30
Heavy Atoms129
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001737.93
LogP ≤ 519.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze ethyl 4-[4-[2-[4-[2-[4-[bis[4-[2-[4-[2-[4-(4-ethoxy-4-oxobutoxy)phenyl]ethynyl]phenyl]ethynyl]phenyl]phosphorylmethyl-[4-[2-[4-[2-[4-(4-ethoxy-4-oxobutoxy)phenyl]ethynyl]phenyl]ethynyl]phenyl]phosphoryl]phenyl]ethynyl]phenyl]ethynyl]phenoxy]butanoate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 4-[4-(2-phenylethynyl)phenoxy]butanoate
CID 154694040
ethyl 4-[4-(2-amino-2-oxoethyl)phenoxy]butanoate
CID 156541530
ethyl 4-(4-pentanoylphenoxy)butanoate
CID 68805666
ethyl 7-(4-chlorophenoxy)heptanoate
CID 158846599
ethyl 5-(4-formylphenoxy)pentanoate
CID 91655164
ethane;ethyl 4-(4-nitrophenoxy)butanoate
CID 144742944
ethyl 6-(4-tert-butylphenoxy)hexanoate
CID 59210875
ethyl 4-(4-carbamimidoylphenoxy)butanoate
CID 23371394
ethyl 4-[4-(phenylmethoxymethyl)phenoxy]butanoate
CID 22340613
ethyl 4-[2-(4-cyanophenoxy)ethylamino]butanoate
CID 60687882
4-[4-[2-(4-methylphenyl)ethynyl]phenoxy]butanoyl chloride
CID 154693907
ethyl 3-[4-[(E)-2-[4-(3-ethoxy-3-oxopropoxy)phenyl]ethenyl]phenoxy]propanoate
CID 12559678

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[2-[4-[2-[4-[bis[4-[2-[4-[2-[4-(4-ethoxy-4-oxobutoxy)phenyl]ethynyl]phenyl]ethynyl]phenyl]phosphorylmethyl-[4-[2-[4-[2-[4-(4-ethoxy-4-oxobutoxy)phenyl]ethynyl]phenyl]ethynyl]phenyl]phosphoryl]phenyl]ethynyl]phenyl]ethynyl]phenoxy]butanoate?
The IUPAC name of ethyl 4-[4-[2-[4-[2-[4-[bis[4-[2-[4-[2-[4-(4-ethoxy-4-oxobutoxy)phenyl]ethynyl]phenyl]ethynyl]phenyl]phosphorylmethyl-[4-[2-[4-[2-[4-(4-ethoxy-4-oxobutoxy)phenyl]ethynyl]phenyl]ethynyl]phenyl]phosphoryl]phenyl]ethynyl]phenyl]ethynyl]phenoxy]butanoate (CID 139251225) is ethyl 4-[4-[2-[4-[2-[4-[bis[4-[2-[4-[2-[4-(4-ethoxy-4-oxobutoxy)phenyl]ethynyl]phenyl]ethynyl]phenyl]phosphorylmethyl-[4-[2-[4-[2-[4-(4-ethoxy-4-oxobutoxy)phenyl]ethynyl]phenyl]ethynyl]phenyl]phosphoryl]phenyl]ethynyl]phenyl]ethynyl]phenoxy]butanoate.
What is the SMILES notation for ethyl 4-[4-[2-[4-[2-[4-[bis[4-[2-[4-[2-[4-(4-ethoxy-4-oxobutoxy)phenyl]ethynyl]phenyl]ethynyl]phenyl]phosphorylmethyl-[4-[2-[4-[2-[4-(4-ethoxy-4-oxobutoxy)phenyl]ethynyl]phenyl]ethynyl]phenyl]phosphoryl]phenyl]ethynyl]phenyl]ethynyl]phenoxy]butanoate?
The canonical SMILES for ethyl 4-[4-[2-[4-[2-[4-[bis[4-[2-[4-[2-[4-(4-ethoxy-4-oxobutoxy)phenyl]ethynyl]phenyl]ethynyl]phenyl]phosphorylmethyl-[4-[2-[4-[2-[4-(4-ethoxy-4-oxobutoxy)phenyl]ethynyl]phenyl]ethynyl]phenyl]phosphoryl]phenyl]ethynyl]phenyl]ethynyl]phenoxy]butanoate is CCOC(=O)CCCOc1ccc(C#Cc2ccc(C#Cc3ccc(P(=O)(CP(=O)(c4ccc(C#Cc5ccc(C#Cc6ccc(OCCCC(=O)OCC)cc6)cc5)cc4)c4ccc(C#Cc5ccc(C#Cc6ccc(OCCCC(=O)OCC)cc6)cc5)cc4)c4ccc(C#Cc5ccc(C#Cc6ccc(OCCCC(=O)OCC)cc6)cc5)cc4)cc3)cc2)cc1.
What is the InChIKey of ethyl 4-[4-[2-[4-[2-[4-[bis[4-[2-[4-[2-[4-(4-ethoxy-4-oxobutoxy)phenyl]ethynyl]phenyl]ethynyl]phenyl]phosphorylmethyl-[4-[2-[4-[2-[4-(4-ethoxy-4-oxobutoxy)phenyl]ethynyl]phenyl]ethynyl]phenyl]phosphoryl]phenyl]ethynyl]phenyl]ethynyl]phenoxy]butanoate?
The InChIKey is RFPWIXHFVHVRQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C113H94O14P2/c1-5-120-110(114)13-9-81-124-102-65-49-94(50-66-102)41-33-86-17-25-90(26-18-86)37-45-98-57-73-106(74-58-98)128(118,107-75-59-99(60-76-107)46-38-91-27-19-87(20-28-91)34-42-95-51-67-103(68-52-95)125-82-10-14-111(115)121-6-2)85-129(119,108-77-61-100(62-78-108)47-39-92-29-21-88(22-30-92)35-43-96-53-69-104(70-54-96)126-83-11-15-112(116)122-7-3)109-79-63-101(64-80-109)48-40-93-31-23-89(24-32-93)36-44-97-55-71-105(72-56-97)127-84-12-16-113(117)123-8-4/h17-32,49-80H,5-16,81-85H2,1-4H3.
What are the key properties of ethyl 4-[4-[2-[4-[2-[4-[bis[4-[2-[4-[2-[4-(4-ethoxy-4-oxobutoxy)phenyl]ethynyl]phenyl]ethynyl]phenyl]phosphorylmethyl-[4-[2-[4-[2-[4-(4-ethoxy-4-oxobutoxy)phenyl]ethynyl]phenyl]ethynyl]phenyl]phosphoryl]phenyl]ethynyl]phenyl]ethynyl]phenoxy]butanoate?
ethyl 4-[4-[2-[4-[2-[4-[bis[4-[2-[4-[2-[4-(4-ethoxy-4-oxobutoxy)phenyl]ethynyl]phenyl]ethynyl]phenyl]phosphorylmethyl-[4-[2-[4-[2-[4-(4-ethoxy-4-oxobutoxy)phenyl]ethynyl]phenyl]ethynyl]phenyl]phosphoryl]phenyl]ethynyl]phenyl]ethynyl]phenoxy]butanoate has a molecular weight of 1737.93 g/mol, XLogP of 19.06, 30 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[2-[4-[2-[4-[bis[4-[2-[4-[2-[4-(4-ethoxy-4-oxobutoxy)phenyl]ethynyl]phenyl]ethynyl]phenyl]phosphorylmethyl-[4-[2-[4-[2-[4-(4-ethoxy-4-oxobutoxy)phenyl]ethynyl]phenyl]ethynyl]phenyl]phosphoryl]phenyl]ethynyl]phenyl]ethynyl]phenoxy]butanoate is sourced from PubChem (CID 139251225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).