[6-[4-[3-[4-[3-(2,5-dioxopyrrol-1-yl)propoxy]-3-methylphenyl]propanoyloxy]-3-formyl-5-propylphenyl]naphthalen-2-yl] 4-[2-[2-(trifluoromethyl)prop-2-enoyloxy]ethoxy]cyclohexane-1-carboxylate

C50H50F3NO11 — CID 134195283

IUPAC[6-[4-[3-[4-[3-(2,5-dioxopyrrol-1-yl)propoxy]-3-methylphenyl]propanoyloxy]-3-formyl-5-propylphenyl]naphthalen-2-yl] 4-[2-[2-(trifluoromethyl)prop-2-enoyloxy]ethoxy]cyclohexane-1-carboxylate
SMILESC=C(C(=O)OCCOC1CCC(C(=O)Oc2ccc3cc(-c4cc(C=O)c(OC(=O)CCc5ccc(OCCCN6C(=O)C=CC6=O)c(C)c5)c(CCC)c4)ccc3c2)CC1)C(F)(F)F
InChIInChI=1S/C50H50F3NO11/c1-4-6-38-27-39(28-40(30-55)47(38)65-46(58)20-8-33-7-17-43(31(2)25-33)62-22-5-21-54-44(56)18-19-45(54)57)36-9-10-37-29-42(16-13-35(37)26-36)64-49(60)34-11-14-41(15-12-34)61-23-24-63-48(59)32(3)50(51,52)53/h7,9-10,13,16-19,25-30,34,41H,3-6,8,11-12,14-15,20-24H2,1-2H3
InChIKeyZKKXMJAPRXWKTL-UHFFFAOYSA-N
MW897.94 g/mol
LogP8.95
Rot. Bonds20

About [6-[4-[3-[4-[3-(2,5-dioxopyrrol-1-yl)propoxy]-3-methylphenyl]propanoyloxy]-3-formyl-5-propylphenyl]naphthalen-2-yl] 4-[2-[2-(trifluoromethyl)prop-2-enoyloxy]ethoxy]cyclohexane-1-carboxylate

[6-[4-[3-[4-[3-(2,5-dioxopyrrol-1-yl)propoxy]-3-methylphenyl]propanoyloxy]-3-formyl-5-propylphenyl]naphthalen-2-yl] 4-[2-[2-(trifluoromethyl)prop-2-enoyloxy]ethoxy]cyclohexane-1-carboxylate (PubChem CID 134195283) has the molecular formula C50H50F3NO11 and a molecular weight of 897.94 g/mol. Its IUPAC name is [6-[4-[3-[4-[3-(2,5-dioxopyrrol-1-yl)propoxy]-3-methylphenyl]propanoyloxy]-3-formyl-5-propylphenyl]naphthalen-2-yl] 4-[2-[2-(trifluoromethyl)prop-2-enoyloxy]ethoxy]cyclohexane-1-carboxylate.

Molecular Properties

Compound Name[6-[4-[3-[4-[3-(2,5-dioxopyrrol-1-yl)propoxy]-3-methylphenyl]propanoyloxy]-3-formyl-5-propylphenyl]naphthalen-2-yl] 4-[2-[2-(trifluoromethyl)prop-2-enoyloxy]ethoxy]cyclohexane-1-carboxylate
PubChem CID134195283
Molecular FormulaC50H50F3NO11
Molecular Weight897.94 g/mol
Exact Mass897.33
IUPAC Name[6-[4-[3-[4-[3-(2,5-dioxopyrrol-1-yl)propoxy]-3-methylphenyl]propanoyloxy]-3-formyl-5-propylphenyl]naphthalen-2-yl] 4-[2-[2-(trifluoromethyl)prop-2-enoyloxy]ethoxy]cyclohexane-1-carboxylate
SMILESC=C(C(=O)OCCOC1CCC(C(=O)Oc2ccc3cc(-c4cc(C=O)c(OC(=O)CCc5ccc(OCCCN6C(=O)C=CC6=O)c(C)c5)c(CCC)c4)ccc3c2)CC1)C(F)(F)F
InChIInChI=1S/C50H50F3NO11/c1-4-6-38-27-39(28-40(30-55)47(38)65-46(58)20-8-33-7-17-43(31(2)25-33)62-22-5-21-54-44(56)18-19-45(54)57)36-9-10-37-29-42(16-13-35(37)26-36)64-49(60)34-11-14-41(15-12-34)61-23-24-63-48(59)32(3)50(51,52)53/h7,9-10,13,16-19,25-30,34,41H,3-6,8,11-12,14-15,20-24H2,1-2H3
InChIKeyZKKXMJAPRXWKTL-UHFFFAOYSA-N
XLogP8.95
TPSA151.81 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500897.94
LogP ≤ 58.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [6-[4-[3-[4-[3-(2,5-dioxopyrrol-1-yl)propoxy]-3-methylphenyl]propanoyloxy]-3-formyl-5-propylphenyl]naphthalen-2-yl] 4-[2-[2-(trifluoromethyl)prop-2-enoyloxy]ethoxy]cyclohexane-1-carboxylate?
The IUPAC name of [6-[4-[3-[4-[3-(2,5-dioxopyrrol-1-yl)propoxy]-3-methylphenyl]propanoyloxy]-3-formyl-5-propylphenyl]naphthalen-2-yl] 4-[2-[2-(trifluoromethyl)prop-2-enoyloxy]ethoxy]cyclohexane-1-carboxylate (CID 134195283) is [6-[4-[3-[4-[3-(2,5-dioxopyrrol-1-yl)propoxy]-3-methylphenyl]propanoyloxy]-3-formyl-5-propylphenyl]naphthalen-2-yl] 4-[2-[2-(trifluoromethyl)prop-2-enoyloxy]ethoxy]cyclohexane-1-carboxylate.
What is the SMILES notation for [6-[4-[3-[4-[3-(2,5-dioxopyrrol-1-yl)propoxy]-3-methylphenyl]propanoyloxy]-3-formyl-5-propylphenyl]naphthalen-2-yl] 4-[2-[2-(trifluoromethyl)prop-2-enoyloxy]ethoxy]cyclohexane-1-carboxylate?
The canonical SMILES for [6-[4-[3-[4-[3-(2,5-dioxopyrrol-1-yl)propoxy]-3-methylphenyl]propanoyloxy]-3-formyl-5-propylphenyl]naphthalen-2-yl] 4-[2-[2-(trifluoromethyl)prop-2-enoyloxy]ethoxy]cyclohexane-1-carboxylate is C=C(C(=O)OCCOC1CCC(C(=O)Oc2ccc3cc(-c4cc(C=O)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 [6-[4-[3-[4-[3-(2,5-dioxopyrrol-1-yl)propoxy]-3-methylphenyl]propanoyloxy]-3-formyl-5-propylphenyl]naphthalen-2-yl] 4-[2-[2-(trifluoromethyl)prop-2-enoyloxy]ethoxy]cyclohexane-1-carboxylate?
The InChIKey is ZKKXMJAPRXWKTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H50F3NO11/c1-4-6-38-27-39(28-40(30-55)47(38)65-46(58)20-8-33-7-17-43(31(2)25-33)62-22-5-21-54-44(56)18-19-45(54)57)36-9-10-37-29-42(16-13-35(37)26-36)64-49(60)34-11-14-41(15-12-34)61-23-24-63-48(59)32(3)50(51,52)53/h7,9-10,13,16-19,25-30,34,41H,3-6,8,11-12,14-15,20-24H2,1-2H3.
What are the key properties of [6-[4-[3-[4-[3-(2,5-dioxopyrrol-1-yl)propoxy]-3-methylphenyl]propanoyloxy]-3-formyl-5-propylphenyl]naphthalen-2-yl] 4-[2-[2-(trifluoromethyl)prop-2-enoyloxy]ethoxy]cyclohexane-1-carboxylate?
[6-[4-[3-[4-[3-(2,5-dioxopyrrol-1-yl)propoxy]-3-methylphenyl]propanoyloxy]-3-formyl-5-propylphenyl]naphthalen-2-yl] 4-[2-[2-(trifluoromethyl)prop-2-enoyloxy]ethoxy]cyclohexane-1-carboxylate has a molecular weight of 897.94 g/mol, XLogP of 8.95, 20 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[4-[3-[4-[3-(2,5-dioxopyrrol-1-yl)propoxy]-3-methylphenyl]propanoyloxy]-3-formyl-5-propylphenyl]naphthalen-2-yl] 4-[2-[2-(trifluoromethyl)prop-2-enoyloxy]ethoxy]cyclohexane-1-carboxylate is sourced from PubChem (CID 134195283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).