[4-[(E)-3-[[2-[2-(acetyloxymethyl)-4-(3,5,7,11-tetraoxo-4,10-diazatricyclo[6.4.0.02,6]dodecan-4-yl)phenyl]phenyl]methoxy]-3-oxoprop-1-enyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate;[4-[(E)-prop-1-enyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate

C68H58F10N2O14 — CID 161333814

IUPAC[4-[(E)-3-[[2-[2-(acetyloxymethyl)-4-(3,5,7,11-tetraoxo-4,10-diazatricyclo[6.4.0.02,6]dodecan-4-yl)phenyl]phenyl]methoxy]-3-oxoprop-1-enyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate;[4-[(E)-prop-1-enyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate
SMILESC/C=C/c1ccc(OC(=O)c2ccc(OCCCC(F)(F)C(F)(F)F)cc2)cc1.CC(=O)OCc1cc(N2C(=O)C3C(=O)C4CNC(=O)CC4C3C2=O)ccc1-c1ccccc1COC(=O)/C=C/c1ccc(OC(=O)c2ccc(OCCCC(F)(F)C(F)(F)F)cc2)cc1
InChIInChI=1S/C47H39F5N2O11.C21H19F5O3/c1-26(55)63-25-30-21-31(54-43(59)40-36-22-38(56)53-23-37(36)42(58)41(40)44(54)60)12-17-35(30)34-6-3-2-5-29(34)24-64-39(57)18-9-27-7-13-33(14-8-27)65-45(61)28-10-15-32(16-11-28)62-20-4-19-46(48,49)47(50,51)52;1-2-4-15-5-9-18(10-6-15)29-19(27)16-7-11-17(12-8-16)28-14-3-13-20(22,23)21(24,25)26/h2-3,5-18,21,36-37,40-41H,4,19-20,22-25H2,1H3,(H,53,56);2,4-12H,3,13-14H2,1H3/b18-9+;4-2+
InChIKeyVLTNNWGCVDPKDN-QIYAMTQDSA-N
MW1317.19 g/mol
LogP13.49
Rot. Bonds23

About [4-[(E)-3-[[2-[2-(acetyloxymethyl)-4-(3,5,7,11-tetraoxo-4,10-diazatricyclo[6.4.0.02,6]dodecan-4-yl)phenyl]phenyl]methoxy]-3-oxoprop-1-enyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate;[4-[(E)-prop-1-enyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate

[4-[(E)-3-[[2-[2-(acetyloxymethyl)-4-(3,5,7,11-tetraoxo-4,10-diazatricyclo[6.4.0.02,6]dodecan-4-yl)phenyl]phenyl]methoxy]-3-oxoprop-1-enyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate;[4-[(E)-prop-1-enyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate (PubChem CID 161333814) has the molecular formula C68H58F10N2O14 and a molecular weight of 1317.19 g/mol. Its IUPAC name is [4-[(E)-3-[[2-[2-(acetyloxymethyl)-4-(3,5,7,11-tetraoxo-4,10-diazatricyclo[6.4.0.02,6]dodecan-4-yl)phenyl]phenyl]methoxy]-3-oxoprop-1-enyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate;[4-[(E)-prop-1-enyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate.

Molecular Properties

Compound Name[4-[(E)-3-[[2-[2-(acetyloxymethyl)-4-(3,5,7,11-tetraoxo-4,10-diazatricyclo[6.4.0.02,6]dodecan-4-yl)phenyl]phenyl]methoxy]-3-oxoprop-1-enyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate;[4-[(E)-prop-1-enyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate
PubChem CID161333814
Molecular FormulaC68H58F10N2O14
Molecular Weight1317.19 g/mol
Exact Mass1316.37
IUPAC Name[4-[(E)-3-[[2-[2-(acetyloxymethyl)-4-(3,5,7,11-tetraoxo-4,10-diazatricyclo[6.4.0.02,6]dodecan-4-yl)phenyl]phenyl]methoxy]-3-oxoprop-1-enyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate;[4-[(E)-prop-1-enyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate
SMILESC/C=C/c1ccc(OC(=O)c2ccc(OCCCC(F)(F)C(F)(F)F)cc2)cc1.CC(=O)OCc1cc(N2C(=O)C3C(=O)C4CNC(=O)CC4C3C2=O)ccc1-c1ccccc1COC(=O)/C=C/c1ccc(OC(=O)c2ccc(OCCCC(F)(F)C(F)(F)F)cc2)cc1
InChIInChI=1S/C47H39F5N2O11.C21H19F5O3/c1-26(55)63-25-30-21-31(54-43(59)40-36-22-38(56)53-23-37(36)42(58)41(40)44(54)60)12-17-35(30)34-6-3-2-5-29(34)24-64-39(57)18-9-27-7-13-33(14-8-27)65-45(61)28-10-15-32(16-11-28)62-20-4-19-46(48,49)47(50,51)52;1-2-4-15-5-9-18(10-6-15)29-19(27)16-7-11-17(12-8-16)28-14-3-13-20(22,23)21(24,25)26/h2-3,5-18,21,36-37,40-41H,4,19-20,22-25H2,1H3,(H,53,56);2,4-12H,3,13-14H2,1H3/b18-9+;4-2+
InChIKeyVLTNNWGCVDPKDN-QIYAMTQDSA-N
XLogP13.49
TPSA207.21 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds23
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001317.19
LogP ≤ 513.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[(E)-3-[[2-[2-(acetyloxymethyl)-4-(3,5,7,11-tetraoxo-4,10-diazatricyclo[6.4.0.02,6]dodecan-4-yl)phenyl]phenyl]methoxy]-3-oxoprop-1-enyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate;[4-[(E)-prop-1-enyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate?
The IUPAC name of [4-[(E)-3-[[2-[2-(acetyloxymethyl)-4-(3,5,7,11-tetraoxo-4,10-diazatricyclo[6.4.0.02,6]dodecan-4-yl)phenyl]phenyl]methoxy]-3-oxoprop-1-enyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate;[4-[(E)-prop-1-enyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate (CID 161333814) is [4-[(E)-3-[[2-[2-(acetyloxymethyl)-4-(3,5,7,11-tetraoxo-4,10-diazatricyclo[6.4.0.02,6]dodecan-4-yl)phenyl]phenyl]methoxy]-3-oxoprop-1-enyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate;[4-[(E)-prop-1-enyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate.
What is the SMILES notation for [4-[(E)-3-[[2-[2-(acetyloxymethyl)-4-(3,5,7,11-tetraoxo-4,10-diazatricyclo[6.4.0.02,6]dodecan-4-yl)phenyl]phenyl]methoxy]-3-oxoprop-1-enyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate;[4-[(E)-prop-1-enyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate?
The canonical SMILES for [4-[(E)-3-[[2-[2-(acetyloxymethyl)-4-(3,5,7,11-tetraoxo-4,10-diazatricyclo[6.4.0.02,6]dodecan-4-yl)phenyl]phenyl]methoxy]-3-oxoprop-1-enyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate;[4-[(E)-prop-1-enyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate is C/C=C/c1ccc(OC(=O)c2ccc(OCCCC(F)(F)C(F)(F)F)cc2)cc1.CC(=O)OCc1cc(N2C(=O)C3C(=O)C4CNC(=O)CC4C3C2=O)ccc1-c1ccccc1COC(=O)/C=C/c1ccc(OC(=O)c2ccc(OCCCC(F)(F)C(F)(F)F)cc2)cc1.
What is the InChIKey of [4-[(E)-3-[[2-[2-(acetyloxymethyl)-4-(3,5,7,11-tetraoxo-4,10-diazatricyclo[6.4.0.02,6]dodecan-4-yl)phenyl]phenyl]methoxy]-3-oxoprop-1-enyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate;[4-[(E)-prop-1-enyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate?
The InChIKey is VLTNNWGCVDPKDN-QIYAMTQDSA-N. The full InChI is InChI=1S/C47H39F5N2O11.C21H19F5O3/c1-26(55)63-25-30-21-31(54-43(59)40-36-22-38(56)53-23-37(36)42(58)41(40)44(54)60)12-17-35(30)34-6-3-2-5-29(34)24-64-39(57)18-9-27-7-13-33(14-8-27)65-45(61)28-10-15-32(16-11-28)62-20-4-19-46(48,49)47(50,51)52;1-2-4-15-5-9-18(10-6-15)29-19(27)16-7-11-17(12-8-16)28-14-3-13-20(22,23)21(24,25)26/h2-3,5-18,21,36-37,40-41H,4,19-20,22-25H2,1H3,(H,53,56);2,4-12H,3,13-14H2,1H3/b18-9+;4-2+.
What are the key properties of [4-[(E)-3-[[2-[2-(acetyloxymethyl)-4-(3,5,7,11-tetraoxo-4,10-diazatricyclo[6.4.0.02,6]dodecan-4-yl)phenyl]phenyl]methoxy]-3-oxoprop-1-enyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate;[4-[(E)-prop-1-enyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate?
[4-[(E)-3-[[2-[2-(acetyloxymethyl)-4-(3,5,7,11-tetraoxo-4,10-diazatricyclo[6.4.0.02,6]dodecan-4-yl)phenyl]phenyl]methoxy]-3-oxoprop-1-enyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate;[4-[(E)-prop-1-enyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate has a molecular weight of 1317.19 g/mol, XLogP of 13.49, 23 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-3-[[2-[2-(acetyloxymethyl)-4-(3,5,7,11-tetraoxo-4,10-diazatricyclo[6.4.0.02,6]dodecan-4-yl)phenyl]phenyl]methoxy]-3-oxoprop-1-enyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate;[4-[(E)-prop-1-enyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate is sourced from PubChem (CID 161333814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).