butyl (E)-3-[4-chloro-2-methyl-3-(1,4,6-trimethyl-2H-pyridin-5-yl)phenyl]-6-(6-fluoronaphthalen-1-yl)oxy-2-methylhex-2-enoate

C36H41ClFNO3 — CID 174289789

IUPACbutyl (E)-3-[4-chloro-2-methyl-3-(1,4,6-trimethyl-2H-pyridin-5-yl)phenyl]-6-(6-fluoronaphthalen-1-yl)oxy-2-methylhex-2-enoate
SMILESCCCCOC(=O)/C(C)=C(\CCCOc1cccc2cc(F)ccc12)c1ccc(Cl)c(C2=C(C)N(C)CC=C2C)c1C
InChIInChI=1S/C36H41ClFNO3/c1-7-8-20-42-36(40)25(4)29(12-10-21-41-33-13-9-11-27-22-28(38)14-15-31(27)33)30-16-17-32(37)35(24(30)3)34-23(2)18-19-39(6)26(34)5/h9,11,13-18,22H,7-8,10,12,19-21H2,1-6H3/b29-25+
InChIKeyOZIFGMQJGMBQTN-XLVZBRSZSA-N
MW590.18 g/mol
LogP9.54
Rot. Bonds11

About butyl (E)-3-[4-chloro-2-methyl-3-(1,4,6-trimethyl-2H-pyridin-5-yl)phenyl]-6-(6-fluoronaphthalen-1-yl)oxy-2-methylhex-2-enoate

butyl (E)-3-[4-chloro-2-methyl-3-(1,4,6-trimethyl-2H-pyridin-5-yl)phenyl]-6-(6-fluoronaphthalen-1-yl)oxy-2-methylhex-2-enoate (PubChem CID 174289789) has the molecular formula C36H41ClFNO3 and a molecular weight of 590.18 g/mol. Its IUPAC name is butyl (E)-3-[4-chloro-2-methyl-3-(1,4,6-trimethyl-2H-pyridin-5-yl)phenyl]-6-(6-fluoronaphthalen-1-yl)oxy-2-methylhex-2-enoate.

Molecular Properties

Compound Namebutyl (E)-3-[4-chloro-2-methyl-3-(1,4,6-trimethyl-2H-pyridin-5-yl)phenyl]-6-(6-fluoronaphthalen-1-yl)oxy-2-methylhex-2-enoate
PubChem CID174289789
Molecular FormulaC36H41ClFNO3
Molecular Weight590.18 g/mol
Exact Mass589.28
IUPAC Namebutyl (E)-3-[4-chloro-2-methyl-3-(1,4,6-trimethyl-2H-pyridin-5-yl)phenyl]-6-(6-fluoronaphthalen-1-yl)oxy-2-methylhex-2-enoate
SMILESCCCCOC(=O)/C(C)=C(\CCCOc1cccc2cc(F)ccc12)c1ccc(Cl)c(C2=C(C)N(C)CC=C2C)c1C
InChIInChI=1S/C36H41ClFNO3/c1-7-8-20-42-36(40)25(4)29(12-10-21-41-33-13-9-11-27-22-28(38)14-15-31(27)33)30-16-17-32(37)35(24(30)3)34-23(2)18-19-39(6)26(34)5/h9,11,13-18,22H,7-8,10,12,19-21H2,1-6H3/b29-25+
InChIKeyOZIFGMQJGMBQTN-XLVZBRSZSA-N
XLogP9.54
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.18
LogP ≤ 59.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze butyl (E)-3-[4-chloro-2-methyl-3-(1,4,6-trimethyl-2H-pyridin-5-yl)phenyl]-6-(6-fluoronaphthalen-1-yl)oxy-2-methylhex-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of butyl (E)-3-[4-chloro-2-methyl-3-(1,4,6-trimethyl-2H-pyridin-5-yl)phenyl]-6-(6-fluoronaphthalen-1-yl)oxy-2-methylhex-2-enoate?
The IUPAC name of butyl (E)-3-[4-chloro-2-methyl-3-(1,4,6-trimethyl-2H-pyridin-5-yl)phenyl]-6-(6-fluoronaphthalen-1-yl)oxy-2-methylhex-2-enoate (CID 174289789) is butyl (E)-3-[4-chloro-2-methyl-3-(1,4,6-trimethyl-2H-pyridin-5-yl)phenyl]-6-(6-fluoronaphthalen-1-yl)oxy-2-methylhex-2-enoate.
What is the SMILES notation for butyl (E)-3-[4-chloro-2-methyl-3-(1,4,6-trimethyl-2H-pyridin-5-yl)phenyl]-6-(6-fluoronaphthalen-1-yl)oxy-2-methylhex-2-enoate?
The canonical SMILES for butyl (E)-3-[4-chloro-2-methyl-3-(1,4,6-trimethyl-2H-pyridin-5-yl)phenyl]-6-(6-fluoronaphthalen-1-yl)oxy-2-methylhex-2-enoate is CCCCOC(=O)/C(C)=C(\CCCOc1cccc2cc(F)ccc12)c1ccc(Cl)c(C2=C(C)N(C)CC=C2C)c1C.
What is the InChIKey of butyl (E)-3-[4-chloro-2-methyl-3-(1,4,6-trimethyl-2H-pyridin-5-yl)phenyl]-6-(6-fluoronaphthalen-1-yl)oxy-2-methylhex-2-enoate?
The InChIKey is OZIFGMQJGMBQTN-XLVZBRSZSA-N. The full InChI is InChI=1S/C36H41ClFNO3/c1-7-8-20-42-36(40)25(4)29(12-10-21-41-33-13-9-11-27-22-28(38)14-15-31(27)33)30-16-17-32(37)35(24(30)3)34-23(2)18-19-39(6)26(34)5/h9,11,13-18,22H,7-8,10,12,19-21H2,1-6H3/b29-25+.
What are the key properties of butyl (E)-3-[4-chloro-2-methyl-3-(1,4,6-trimethyl-2H-pyridin-5-yl)phenyl]-6-(6-fluoronaphthalen-1-yl)oxy-2-methylhex-2-enoate?
butyl (E)-3-[4-chloro-2-methyl-3-(1,4,6-trimethyl-2H-pyridin-5-yl)phenyl]-6-(6-fluoronaphthalen-1-yl)oxy-2-methylhex-2-enoate has a molecular weight of 590.18 g/mol, XLogP of 9.54, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (E)-3-[4-chloro-2-methyl-3-(1,4,6-trimethyl-2H-pyridin-5-yl)phenyl]-6-(6-fluoronaphthalen-1-yl)oxy-2-methylhex-2-enoate is sourced from PubChem (CID 174289789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).