2-[4-[[6-[3-[(E)-[1,3-benzothiazol-2-yl(hexyl)hydrazinylidene]methyl]-4-[3-[4-[3-(2,5-dioxopyrrol-1-yl)propoxy]-3-methylphenyl]propanoyloxy]-5-propylphenyl]naphthalen-2-yl]oxymethyl]cyclohexyl]oxyethyl 2-(trifluoromethyl)prop-2-enoate

C63H69F3N4O9S — CID 129146665

IUPAC2-[4-[[6-[3-[(E)-[1,3-benzothiazol-2-yl(hexyl)hydrazinylidene]methyl]-4-[3-[4-[3-(2,5-dioxopyrrol-1-yl)propoxy]-3-methylphenyl]propanoyloxy]-5-propylphenyl]naphthalen-2-yl]oxymethyl]cyclohexyl]oxyethyl 2-(trifluoromethyl)prop-2-enoate
SMILESC=C(C(=O)OCCOC1CCC(COc2ccc3cc(-c4cc(/C=N/N(CCCCCC)c5nc6ccccc6s5)c(OC(=O)CCc5ccc(OCCCN6C(=O)C=CC6=O)c(C)c5)c(CCC)c4)ccc3c2)CC1)C(F)(F)F
InChIInChI=1S/C63H69F3N4O9S/c1-5-7-8-11-31-70(62-68-54-14-9-10-15-56(54)80-62)67-40-51-38-50(37-49(13-6-2)60(51)79-59(73)29-19-44-18-26-55(42(3)35-44)76-32-12-30-69-57(71)27-28-58(69)72)47-20-21-48-39-53(25-22-46(48)36-47)78-41-45-16-23-52(24-17-45)75-33-34-77-61(74)43(4)63(64,65)66/h9-10,14-15,18,20-22,25-28,35-40,45,52H,4-8,11-13,16-17,19,23-24,29-34,41H2,1-3H3/b67-40+
InChIKeyKZWXMVPSMRPZHL-SISVNLBHSA-N
MW1115.32 g/mol
LogP13.65
Rot. Bonds28

About 2-[4-[[6-[3-[(E)-[1,3-benzothiazol-2-yl(hexyl)hydrazinylidene]methyl]-4-[3-[4-[3-(2,5-dioxopyrrol-1-yl)propoxy]-3-methylphenyl]propanoyloxy]-5-propylphenyl]naphthalen-2-yl]oxymethyl]cyclohexyl]oxyethyl 2-(trifluoromethyl)prop-2-enoate

2-[4-[[6-[3-[(E)-[1,3-benzothiazol-2-yl(hexyl)hydrazinylidene]methyl]-4-[3-[4-[3-(2,5-dioxopyrrol-1-yl)propoxy]-3-methylphenyl]propanoyloxy]-5-propylphenyl]naphthalen-2-yl]oxymethyl]cyclohexyl]oxyethyl 2-(trifluoromethyl)prop-2-enoate (PubChem CID 129146665) has the molecular formula C63H69F3N4O9S and a molecular weight of 1115.32 g/mol. Its IUPAC name is 2-[4-[[6-[3-[(E)-[1,3-benzothiazol-2-yl(hexyl)hydrazinylidene]methyl]-4-[3-[4-[3-(2,5-dioxopyrrol-1-yl)propoxy]-3-methylphenyl]propanoyloxy]-5-propylphenyl]naphthalen-2-yl]oxymethyl]cyclohexyl]oxyethyl 2-(trifluoromethyl)prop-2-enoate.

Molecular Properties

Compound Name2-[4-[[6-[3-[(E)-[1,3-benzothiazol-2-yl(hexyl)hydrazinylidene]methyl]-4-[3-[4-[3-(2,5-dioxopyrrol-1-yl)propoxy]-3-methylphenyl]propanoyloxy]-5-propylphenyl]naphthalen-2-yl]oxymethyl]cyclohexyl]oxyethyl 2-(trifluoromethyl)prop-2-enoate
PubChem CID129146665
Molecular FormulaC63H69F3N4O9S
Molecular Weight1115.32 g/mol
Exact Mass1114.47
IUPAC Name2-[4-[[6-[3-[(E)-[1,3-benzothiazol-2-yl(hexyl)hydrazinylidene]methyl]-4-[3-[4-[3-(2,5-dioxopyrrol-1-yl)propoxy]-3-methylphenyl]propanoyloxy]-5-propylphenyl]naphthalen-2-yl]oxymethyl]cyclohexyl]oxyethyl 2-(trifluoromethyl)prop-2-enoate
SMILESC=C(C(=O)OCCOC1CCC(COc2ccc3cc(-c4cc(/C=N/N(CCCCCC)c5nc6ccccc6s5)c(OC(=O)CCc5ccc(OCCCN6C(=O)C=CC6=O)c(C)c5)c(CCC)c4)ccc3c2)CC1)C(F)(F)F
InChIInChI=1S/C63H69F3N4O9S/c1-5-7-8-11-31-70(62-68-54-14-9-10-15-56(54)80-62)67-40-51-38-50(37-49(13-6-2)60(51)79-59(73)29-19-44-18-26-55(42(3)35-44)76-32-12-30-69-57(71)27-28-58(69)72)47-20-21-48-39-53(25-22-46(48)36-47)78-41-45-16-23-52(24-17-45)75-33-34-77-61(74)43(4)63(64,65)66/h9-10,14-15,18,20-22,25-28,35-40,45,52H,4-8,11-13,16-17,19,23-24,29-34,41H2,1-3H3/b67-40+
InChIKeyKZWXMVPSMRPZHL-SISVNLBHSA-N
XLogP13.65
TPSA146.16 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds28
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001115.32
LogP ≤ 513.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze 2-[4-[[6-[3-[(E)-[1,3-benzothiazol-2-yl(hexyl)hydrazinylidene]methyl]-4-[3-[4-[3-(2,5-dioxopyrrol-1-yl)propoxy]-3-methylphenyl]propanoyloxy]-5-propylphenyl]naphthalen-2-yl]oxymethyl]cyclohexyl]oxyethyl 2-(trifluoromethyl)prop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[6-[3-[(E)-[1,3-benzothiazol-2-yl(hexyl)hydrazinylidene]methyl]-4-[3-[4-[3-(2,5-dioxopyrrol-1-yl)propoxy]-3-methylphenyl]propanoyloxy]-5-propylphenyl]naphthalen-2-yl]oxymethyl]cyclohexyl]oxyethyl 2-(trifluoromethyl)prop-2-enoate?
The IUPAC name of 2-[4-[[6-[3-[(E)-[1,3-benzothiazol-2-yl(hexyl)hydrazinylidene]methyl]-4-[3-[4-[3-(2,5-dioxopyrrol-1-yl)propoxy]-3-methylphenyl]propanoyloxy]-5-propylphenyl]naphthalen-2-yl]oxymethyl]cyclohexyl]oxyethyl 2-(trifluoromethyl)prop-2-enoate (CID 129146665) is 2-[4-[[6-[3-[(E)-[1,3-benzothiazol-2-yl(hexyl)hydrazinylidene]methyl]-4-[3-[4-[3-(2,5-dioxopyrrol-1-yl)propoxy]-3-methylphenyl]propanoyloxy]-5-propylphenyl]naphthalen-2-yl]oxymethyl]cyclohexyl]oxyethyl 2-(trifluoromethyl)prop-2-enoate.
What is the SMILES notation for 2-[4-[[6-[3-[(E)-[1,3-benzothiazol-2-yl(hexyl)hydrazinylidene]methyl]-4-[3-[4-[3-(2,5-dioxopyrrol-1-yl)propoxy]-3-methylphenyl]propanoyloxy]-5-propylphenyl]naphthalen-2-yl]oxymethyl]cyclohexyl]oxyethyl 2-(trifluoromethyl)prop-2-enoate?
The canonical SMILES for 2-[4-[[6-[3-[(E)-[1,3-benzothiazol-2-yl(hexyl)hydrazinylidene]methyl]-4-[3-[4-[3-(2,5-dioxopyrrol-1-yl)propoxy]-3-methylphenyl]propanoyloxy]-5-propylphenyl]naphthalen-2-yl]oxymethyl]cyclohexyl]oxyethyl 2-(trifluoromethyl)prop-2-enoate is C=C(C(=O)OCCOC1CCC(COc2ccc3cc(-c4cc(/C=N/N(CCCCCC)c5nc6ccccc6s5)c(OC(=O)CCc5ccc(OCCCN6C(=O)C=CC6=O)c(C)c5)c(CCC)c4)ccc3c2)CC1)C(F)(F)F.
What is the InChIKey of 2-[4-[[6-[3-[(E)-[1,3-benzothiazol-2-yl(hexyl)hydrazinylidene]methyl]-4-[3-[4-[3-(2,5-dioxopyrrol-1-yl)propoxy]-3-methylphenyl]propanoyloxy]-5-propylphenyl]naphthalen-2-yl]oxymethyl]cyclohexyl]oxyethyl 2-(trifluoromethyl)prop-2-enoate?
The InChIKey is KZWXMVPSMRPZHL-SISVNLBHSA-N. The full InChI is InChI=1S/C63H69F3N4O9S/c1-5-7-8-11-31-70(62-68-54-14-9-10-15-56(54)80-62)67-40-51-38-50(37-49(13-6-2)60(51)79-59(73)29-19-44-18-26-55(42(3)35-44)76-32-12-30-69-57(71)27-28-58(69)72)47-20-21-48-39-53(25-22-46(48)36-47)78-41-45-16-23-52(24-17-45)75-33-34-77-61(74)43(4)63(64,65)66/h9-10,14-15,18,20-22,25-28,35-40,45,52H,4-8,11-13,16-17,19,23-24,29-34,41H2,1-3H3/b67-40+.
What are the key properties of 2-[4-[[6-[3-[(E)-[1,3-benzothiazol-2-yl(hexyl)hydrazinylidene]methyl]-4-[3-[4-[3-(2,5-dioxopyrrol-1-yl)propoxy]-3-methylphenyl]propanoyloxy]-5-propylphenyl]naphthalen-2-yl]oxymethyl]cyclohexyl]oxyethyl 2-(trifluoromethyl)prop-2-enoate?
2-[4-[[6-[3-[(E)-[1,3-benzothiazol-2-yl(hexyl)hydrazinylidene]methyl]-4-[3-[4-[3-(2,5-dioxopyrrol-1-yl)propoxy]-3-methylphenyl]propanoyloxy]-5-propylphenyl]naphthalen-2-yl]oxymethyl]cyclohexyl]oxyethyl 2-(trifluoromethyl)prop-2-enoate has a molecular weight of 1115.32 g/mol, XLogP of 13.65, 28 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[6-[3-[(E)-[1,3-benzothiazol-2-yl(hexyl)hydrazinylidene]methyl]-4-[3-[4-[3-(2,5-dioxopyrrol-1-yl)propoxy]-3-methylphenyl]propanoyloxy]-5-propylphenyl]naphthalen-2-yl]oxymethyl]cyclohexyl]oxyethyl 2-(trifluoromethyl)prop-2-enoate is sourced from PubChem (CID 129146665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).