[3-[2-(2-prop-2-enoyloxyethoxy)ethoxy]phenyl] 2,7-bis[(E)-2-[4-(6-prop-2-enoyloxyhexoxy)phenyl]ethenyl]phenanthro[9,10-b]quinoxaline-11-carboxylate

C68H66N2O12 — CID 146803001

IUPAC[3-[2-(2-prop-2-enoyloxyethoxy)ethoxy]phenyl] 2,7-bis[(E)-2-[4-(6-prop-2-enoyloxyhexoxy)phenyl]ethenyl]phenanthro[9,10-b]quinoxaline-11-carboxylate
SMILESC=CC(=O)OCCCCCCOc1ccc(/C=C/c2ccc3c4ccc(/C=C/c5ccc(OCCCCCCOC(=O)C=C)cc5)cc4c4nc5cc(C(=O)Oc6cccc(OCCOCCOC(=O)C=C)c6)ccc5nc4c3c2)cc1
InChIInChI=1S/C68H66N2O12/c1-4-63(71)79-38-13-9-7-11-36-76-53-29-22-48(23-30-53)18-20-50-26-33-57-58-34-27-51(21-19-49-24-31-54(32-25-49)77-37-12-8-10-14-39-80-64(72)5-2)45-60(58)67-66(59(57)44-50)69-61-35-28-52(46-62(61)70-67)68(74)82-56-17-15-16-55(47-56)78-42-40-75-41-43-81-65(73)6-3/h4-6,15-35,44-47H,1-3,7-14,36-43H2/b20-18+,21-19+
InChIKeyRYHFVVDUNBGMSY-FRCMOREXSA-N
MW1103.28 g/mol
LogP14.11
Rot. Bonds32

About [3-[2-(2-prop-2-enoyloxyethoxy)ethoxy]phenyl] 2,7-bis[(E)-2-[4-(6-prop-2-enoyloxyhexoxy)phenyl]ethenyl]phenanthro[9,10-b]quinoxaline-11-carboxylate

[3-[2-(2-prop-2-enoyloxyethoxy)ethoxy]phenyl] 2,7-bis[(E)-2-[4-(6-prop-2-enoyloxyhexoxy)phenyl]ethenyl]phenanthro[9,10-b]quinoxaline-11-carboxylate (PubChem CID 146803001) has the molecular formula C68H66N2O12 and a molecular weight of 1103.28 g/mol. Its IUPAC name is [3-[2-(2-prop-2-enoyloxyethoxy)ethoxy]phenyl] 2,7-bis[(E)-2-[4-(6-prop-2-enoyloxyhexoxy)phenyl]ethenyl]phenanthro[9,10-b]quinoxaline-11-carboxylate.

Molecular Properties

Compound Name[3-[2-(2-prop-2-enoyloxyethoxy)ethoxy]phenyl] 2,7-bis[(E)-2-[4-(6-prop-2-enoyloxyhexoxy)phenyl]ethenyl]phenanthro[9,10-b]quinoxaline-11-carboxylate
PubChem CID146803001
Molecular FormulaC68H66N2O12
Molecular Weight1103.28 g/mol
Exact Mass1102.46
IUPAC Name[3-[2-(2-prop-2-enoyloxyethoxy)ethoxy]phenyl] 2,7-bis[(E)-2-[4-(6-prop-2-enoyloxyhexoxy)phenyl]ethenyl]phenanthro[9,10-b]quinoxaline-11-carboxylate
SMILESC=CC(=O)OCCCCCCOc1ccc(/C=C/c2ccc3c4ccc(/C=C/c5ccc(OCCCCCCOC(=O)C=C)cc5)cc4c4nc5cc(C(=O)Oc6cccc(OCCOCCOC(=O)C=C)c6)ccc5nc4c3c2)cc1
InChIInChI=1S/C68H66N2O12/c1-4-63(71)79-38-13-9-7-11-36-76-53-29-22-48(23-30-53)18-20-50-26-33-57-58-34-27-51(21-19-49-24-31-54(32-25-49)77-37-12-8-10-14-39-80-64(72)5-2)45-60(58)67-66(59(57)44-50)69-61-35-28-52(46-62(61)70-67)68(74)82-56-17-15-16-55(47-56)78-42-40-75-41-43-81-65(73)6-3/h4-6,15-35,44-47H,1-3,7-14,36-43H2/b20-18+,21-19+
InChIKeyRYHFVVDUNBGMSY-FRCMOREXSA-N
XLogP14.11
TPSA167.90 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds32
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001103.28
LogP ≤ 514.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_6666_A(2)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[2-(2-prop-2-enoyloxyethoxy)ethoxy]phenyl] 2,7-bis[(E)-2-[4-(6-prop-2-enoyloxyhexoxy)phenyl]ethenyl]phenanthro[9,10-b]quinoxaline-11-carboxylate?
The IUPAC name of [3-[2-(2-prop-2-enoyloxyethoxy)ethoxy]phenyl] 2,7-bis[(E)-2-[4-(6-prop-2-enoyloxyhexoxy)phenyl]ethenyl]phenanthro[9,10-b]quinoxaline-11-carboxylate (CID 146803001) is [3-[2-(2-prop-2-enoyloxyethoxy)ethoxy]phenyl] 2,7-bis[(E)-2-[4-(6-prop-2-enoyloxyhexoxy)phenyl]ethenyl]phenanthro[9,10-b]quinoxaline-11-carboxylate.
What is the SMILES notation for [3-[2-(2-prop-2-enoyloxyethoxy)ethoxy]phenyl] 2,7-bis[(E)-2-[4-(6-prop-2-enoyloxyhexoxy)phenyl]ethenyl]phenanthro[9,10-b]quinoxaline-11-carboxylate?
The canonical SMILES for [3-[2-(2-prop-2-enoyloxyethoxy)ethoxy]phenyl] 2,7-bis[(E)-2-[4-(6-prop-2-enoyloxyhexoxy)phenyl]ethenyl]phenanthro[9,10-b]quinoxaline-11-carboxylate is C=CC(=O)OCCCCCCOc1ccc(/C=C/c2ccc3c4ccc(/C=C/c5ccc(OCCCCCCOC(=O)C=C)cc5)cc4c4nc5cc(C(=O)Oc6cccc(OCCOCCOC(=O)C=C)c6)ccc5nc4c3c2)cc1.
What is the InChIKey of [3-[2-(2-prop-2-enoyloxyethoxy)ethoxy]phenyl] 2,7-bis[(E)-2-[4-(6-prop-2-enoyloxyhexoxy)phenyl]ethenyl]phenanthro[9,10-b]quinoxaline-11-carboxylate?
The InChIKey is RYHFVVDUNBGMSY-FRCMOREXSA-N. The full InChI is InChI=1S/C68H66N2O12/c1-4-63(71)79-38-13-9-7-11-36-76-53-29-22-48(23-30-53)18-20-50-26-33-57-58-34-27-51(21-19-49-24-31-54(32-25-49)77-37-12-8-10-14-39-80-64(72)5-2)45-60(58)67-66(59(57)44-50)69-61-35-28-52(46-62(61)70-67)68(74)82-56-17-15-16-55(47-56)78-42-40-75-41-43-81-65(73)6-3/h4-6,15-35,44-47H,1-3,7-14,36-43H2/b20-18+,21-19+.
What are the key properties of [3-[2-(2-prop-2-enoyloxyethoxy)ethoxy]phenyl] 2,7-bis[(E)-2-[4-(6-prop-2-enoyloxyhexoxy)phenyl]ethenyl]phenanthro[9,10-b]quinoxaline-11-carboxylate?
[3-[2-(2-prop-2-enoyloxyethoxy)ethoxy]phenyl] 2,7-bis[(E)-2-[4-(6-prop-2-enoyloxyhexoxy)phenyl]ethenyl]phenanthro[9,10-b]quinoxaline-11-carboxylate has a molecular weight of 1103.28 g/mol, XLogP of 14.11, 32 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(2-prop-2-enoyloxyethoxy)ethoxy]phenyl] 2,7-bis[(E)-2-[4-(6-prop-2-enoyloxyhexoxy)phenyl]ethenyl]phenanthro[9,10-b]quinoxaline-11-carboxylate is sourced from PubChem (CID 146803001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).