2-methoxycarbonyl-5-[1-[4-[9-[4-(2-methoxy-3-prop-2-enoyloxypropoxy)phenyl]fluoren-9-yl]phenoxy]-3-prop-2-enoyloxypropan-2-yl]oxycarbonyl-3,6-bis(2-phenylethynyl)terephthalic acid

C65H50O15 — CID 164732188

IUPAC2-methoxycarbonyl-5-[1-[4-[9-[4-(2-methoxy-3-prop-2-enoyloxypropoxy)phenyl]fluoren-9-yl]phenoxy]-3-prop-2-enoyloxypropan-2-yl]oxycarbonyl-3,6-bis(2-phenylethynyl)terephthalic acid
SMILESC=CC(=O)OCC(COc1ccc(C2(c3ccc(OCC(COC(=O)C=C)OC(=O)c4c(C#Cc5ccccc5)c(C(=O)O)c(C(=O)OC)c(C#Cc5ccccc5)c4C(=O)O)cc3)c3ccccc3-c3ccccc32)cc1)OC
InChIInChI=1S/C65H50O15/c1-5-55(66)78-38-47(74-3)37-76-45-31-27-43(28-32-45)65(53-23-15-13-21-49(53)50-22-14-16-24-54(50)65)44-29-33-46(34-30-44)77-39-48(40-79-56(67)6-2)80-64(73)60-52(36-26-42-19-11-8-12-20-42)57(61(68)69)59(63(72)75-4)51(58(60)62(70)71)35-25-41-17-9-7-10-18-41/h5-24,27-34,47-48H,1-2,37-40H2,3-4H3,(H,68,69)(H,70,71)
InChIKeyQBSFVYVQRAYJCD-UHFFFAOYSA-N
MW1071.10 g/mol
LogP9.49
Rot. Bonds20

About 2-methoxycarbonyl-5-[1-[4-[9-[4-(2-methoxy-3-prop-2-enoyloxypropoxy)phenyl]fluoren-9-yl]phenoxy]-3-prop-2-enoyloxypropan-2-yl]oxycarbonyl-3,6-bis(2-phenylethynyl)terephthalic acid

2-methoxycarbonyl-5-[1-[4-[9-[4-(2-methoxy-3-prop-2-enoyloxypropoxy)phenyl]fluoren-9-yl]phenoxy]-3-prop-2-enoyloxypropan-2-yl]oxycarbonyl-3,6-bis(2-phenylethynyl)terephthalic acid (PubChem CID 164732188) has the molecular formula C65H50O15 and a molecular weight of 1071.10 g/mol. Its IUPAC name is 2-methoxycarbonyl-5-[1-[4-[9-[4-(2-methoxy-3-prop-2-enoyloxypropoxy)phenyl]fluoren-9-yl]phenoxy]-3-prop-2-enoyloxypropan-2-yl]oxycarbonyl-3,6-bis(2-phenylethynyl)terephthalic acid.

Molecular Properties

Compound Name2-methoxycarbonyl-5-[1-[4-[9-[4-(2-methoxy-3-prop-2-enoyloxypropoxy)phenyl]fluoren-9-yl]phenoxy]-3-prop-2-enoyloxypropan-2-yl]oxycarbonyl-3,6-bis(2-phenylethynyl)terephthalic acid
PubChem CID164732188
Molecular FormulaC65H50O15
Molecular Weight1071.10 g/mol
Exact Mass1070.31
IUPAC Name2-methoxycarbonyl-5-[1-[4-[9-[4-(2-methoxy-3-prop-2-enoyloxypropoxy)phenyl]fluoren-9-yl]phenoxy]-3-prop-2-enoyloxypropan-2-yl]oxycarbonyl-3,6-bis(2-phenylethynyl)terephthalic acid
SMILESC=CC(=O)OCC(COc1ccc(C2(c3ccc(OCC(COC(=O)C=C)OC(=O)c4c(C#Cc5ccccc5)c(C(=O)O)c(C(=O)OC)c(C#Cc5ccccc5)c4C(=O)O)cc3)c3ccccc3-c3ccccc32)cc1)OC
InChIInChI=1S/C65H50O15/c1-5-55(66)78-38-47(74-3)37-76-45-31-27-43(28-32-45)65(53-23-15-13-21-49(53)50-22-14-16-24-54(50)65)44-29-33-46(34-30-44)77-39-48(40-79-56(67)6-2)80-64(73)60-52(36-26-42-19-11-8-12-20-42)57(61(68)69)59(63(72)75-4)51(58(60)62(70)71)35-25-41-17-9-7-10-18-41/h5-24,27-34,47-48H,1-2,37-40H2,3-4H3,(H,68,69)(H,70,71)
InChIKeyQBSFVYVQRAYJCD-UHFFFAOYSA-N
XLogP9.49
TPSA207.49 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds20
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001071.10
LogP ≤ 59.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[3-[4-[9-[4-[1,2-di(prop-2-enoyloxy)propoxy]phenyl]fluoren-9-yl]phenoxy]-2-prop-2-enoyloxypropyl] prop-2-enoate
CID 118227625
[(2S)-2-hydroxy-3-[4-[9-[4-[(2S)-2-hydroxy-3-prop-2-enoyloxypropoxy]phenyl]fluoren-9-yl]phenoxy]propyl] prop-2-enoate
CID 98048093
[2-methyl-3-[2-[4-[9-[4-[2-(2-methyl-3-prop-2-enoyloxypropoxy)ethoxy]phenyl]fluoren-9-yl]phenoxy]ethoxy]propyl] prop-2-enoate
CID 59702756
[1-phenylsulfanyl-3-[4-[9-[4-[3-phenylsulfanyl-2-(4-prop-2-enoyloxybutanoyloxy)propoxy]phenyl]fluoren-9-yl]phenoxy]propan-2-yl] 4-prop-2-enoyloxybutanoate
CID 159166043
6-[1-[4-[9-[4-[2-(2-methylidenebut-3-enoyloxy)-3-prop-2-enoyloxypropoxy]phenyl]fluoren-9-yl]phenoxy]-3-prop-2-enoyloxypropan-2-yl]oxycarbonylcyclohex-3-ene-1-carboxylic acid
CID 146642498
2-[2-[4-[9-[4-[2-(2-prop-2-enoyloxyethoxy)ethoxy]phenyl]fluoren-9-yl]phenoxy]ethoxy]ethyl prop-2-enoate
CID 59702760
2-[4-[9-[3,4-bis(2-prop-2-enoyloxyethoxy)phenyl]fluoren-9-yl]-2-(2-prop-2-enoyloxyethoxy)phenoxy]ethyl prop-2-enoate;[3-[2-[4-[9-[4-[2-[2,3-di(prop-2-enoyloxy)propoxy]ethoxy]phenyl]fluoren-9-yl]phenoxy]ethoxy]-2-prop-2-enoyloxypropyl] prop-2-enoate;[2-hydroxy-3-[2-[4-[9-[4-[2-(2-hydroxy-3-prop-2-enoyloxypropoxy)ethoxy]phenyl]fluoren-9-yl]phenoxy]ethoxy]propyl] prop-2-enoate;2-[4-[9-[4-(2-prop-2-enoyloxyethoxy)phenyl]fluoren-9-yl]phenoxy]ethyl prop-2-enoate
CID 162097512
4-[2,3-di(prop-2-enoyloxy)propoxy]benzoic acid
CID 122419882
2-[4-[9-[4-(2-hydroxyethoxy)phenyl]fluoren-9-yl]phenoxy]ethyl prop-2-enoate;2-[4-[9-[4-(2-prop-2-enoyloxyethoxy)phenyl]fluoren-9-yl]phenoxy]ethyl prop-2-enoate
CID 160842245
[4-[9-(4-methoxyphenyl)fluoren-9-yl]phenyl] prop-2-enoate
CID 155279972
[3-[4-[4-[4-[2,3-di(prop-2-enoyloxy)propoxy]phenyl]sulfanylphenyl]sulfanylphenoxy]-2-prop-2-enoyloxypropyl] prop-2-enoate
CID 59739137
[3-[4-[9-[4-[2,3-bis(2-methylprop-2-enoyloxy)prop-1-enoxy]phenyl]fluoren-9-yl]phenoxy]-2-(2-methylprop-2-enoyloxy)propyl] 2-methylprop-2-enoate
CID 76556549

Frequently Asked Questions

What is the IUPAC name of 2-methoxycarbonyl-5-[1-[4-[9-[4-(2-methoxy-3-prop-2-enoyloxypropoxy)phenyl]fluoren-9-yl]phenoxy]-3-prop-2-enoyloxypropan-2-yl]oxycarbonyl-3,6-bis(2-phenylethynyl)terephthalic acid?
The IUPAC name of 2-methoxycarbonyl-5-[1-[4-[9-[4-(2-methoxy-3-prop-2-enoyloxypropoxy)phenyl]fluoren-9-yl]phenoxy]-3-prop-2-enoyloxypropan-2-yl]oxycarbonyl-3,6-bis(2-phenylethynyl)terephthalic acid (CID 164732188) is 2-methoxycarbonyl-5-[1-[4-[9-[4-(2-methoxy-3-prop-2-enoyloxypropoxy)phenyl]fluoren-9-yl]phenoxy]-3-prop-2-enoyloxypropan-2-yl]oxycarbonyl-3,6-bis(2-phenylethynyl)terephthalic acid.
What is the SMILES notation for 2-methoxycarbonyl-5-[1-[4-[9-[4-(2-methoxy-3-prop-2-enoyloxypropoxy)phenyl]fluoren-9-yl]phenoxy]-3-prop-2-enoyloxypropan-2-yl]oxycarbonyl-3,6-bis(2-phenylethynyl)terephthalic acid?
The canonical SMILES for 2-methoxycarbonyl-5-[1-[4-[9-[4-(2-methoxy-3-prop-2-enoyloxypropoxy)phenyl]fluoren-9-yl]phenoxy]-3-prop-2-enoyloxypropan-2-yl]oxycarbonyl-3,6-bis(2-phenylethynyl)terephthalic acid is C=CC(=O)OCC(COc1ccc(C2(c3ccc(OCC(COC(=O)C=C)OC(=O)c4c(C#Cc5ccccc5)c(C(=O)O)c(C(=O)OC)c(C#Cc5ccccc5)c4C(=O)O)cc3)c3ccccc3-c3ccccc32)cc1)OC.
What is the InChIKey of 2-methoxycarbonyl-5-[1-[4-[9-[4-(2-methoxy-3-prop-2-enoyloxypropoxy)phenyl]fluoren-9-yl]phenoxy]-3-prop-2-enoyloxypropan-2-yl]oxycarbonyl-3,6-bis(2-phenylethynyl)terephthalic acid?
The InChIKey is QBSFVYVQRAYJCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H50O15/c1-5-55(66)78-38-47(74-3)37-76-45-31-27-43(28-32-45)65(53-23-15-13-21-49(53)50-22-14-16-24-54(50)65)44-29-33-46(34-30-44)77-39-48(40-79-56(67)6-2)80-64(73)60-52(36-26-42-19-11-8-12-20-42)57(61(68)69)59(63(72)75-4)51(58(60)62(70)71)35-25-41-17-9-7-10-18-41/h5-24,27-34,47-48H,1-2,37-40H2,3-4H3,(H,68,69)(H,70,71).
What are the key properties of 2-methoxycarbonyl-5-[1-[4-[9-[4-(2-methoxy-3-prop-2-enoyloxypropoxy)phenyl]fluoren-9-yl]phenoxy]-3-prop-2-enoyloxypropan-2-yl]oxycarbonyl-3,6-bis(2-phenylethynyl)terephthalic acid?
2-methoxycarbonyl-5-[1-[4-[9-[4-(2-methoxy-3-prop-2-enoyloxypropoxy)phenyl]fluoren-9-yl]phenoxy]-3-prop-2-enoyloxypropan-2-yl]oxycarbonyl-3,6-bis(2-phenylethynyl)terephthalic acid has a molecular weight of 1071.10 g/mol, XLogP of 9.49, 20 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxycarbonyl-5-[1-[4-[9-[4-(2-methoxy-3-prop-2-enoyloxypropoxy)phenyl]fluoren-9-yl]phenoxy]-3-prop-2-enoyloxypropan-2-yl]oxycarbonyl-3,6-bis(2-phenylethynyl)terephthalic acid is sourced from PubChem (CID 164732188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).