1-chloro-3-methyl-5-octan-4-ylbenzene;methyl 2-[1-[2-(4-fluorophenyl)ethyl-[(Z)-hex-2-en-3-yl]amino]ethenyl]pyridine-4-carboxylate

C38H50ClFN2O2 — CID 145355811

IUPAC1-chloro-3-methyl-5-octan-4-ylbenzene;methyl 2-[1-[2-(4-fluorophenyl)ethyl-[(Z)-hex-2-en-3-yl]amino]ethenyl]pyridine-4-carboxylate
SMILESC=C(c1cc(C(=O)OC)ccn1)N(CCc1ccc(F)cc1)/C(=C\C)CCC.CCCCC(CCC)c1cc(C)cc(Cl)c1
InChIInChI=1S/C23H27FN2O2.C15H23Cl/c1-5-7-21(6-2)26(15-13-18-8-10-20(24)11-9-18)17(3)22-16-19(12-14-25-22)23(27)28-4;1-4-6-8-13(7-5-2)14-9-12(3)10-15(16)11-14/h6,8-12,14,16H,3,5,7,13,15H2,1-2,4H3;9-11,13H,4-8H2,1-3H3/b21-6-;
InChIKeyZBWUOEXJDVCQLZ-HDPUWGGESA-N
MW621.28 g/mol
LogP10.95
Rot. Bonds15

About 1-chloro-3-methyl-5-octan-4-ylbenzene;methyl 2-[1-[2-(4-fluorophenyl)ethyl-[(Z)-hex-2-en-3-yl]amino]ethenyl]pyridine-4-carboxylate

1-chloro-3-methyl-5-octan-4-ylbenzene;methyl 2-[1-[2-(4-fluorophenyl)ethyl-[(Z)-hex-2-en-3-yl]amino]ethenyl]pyridine-4-carboxylate (PubChem CID 145355811) has the molecular formula C38H50ClFN2O2 and a molecular weight of 621.28 g/mol. Its IUPAC name is 1-chloro-3-methyl-5-octan-4-ylbenzene;methyl 2-[1-[2-(4-fluorophenyl)ethyl-[(Z)-hex-2-en-3-yl]amino]ethenyl]pyridine-4-carboxylate.

Molecular Properties

Compound Name1-chloro-3-methyl-5-octan-4-ylbenzene;methyl 2-[1-[2-(4-fluorophenyl)ethyl-[(Z)-hex-2-en-3-yl]amino]ethenyl]pyridine-4-carboxylate
PubChem CID145355811
Molecular FormulaC38H50ClFN2O2
Molecular Weight621.28 g/mol
Exact Mass620.35
IUPAC Name1-chloro-3-methyl-5-octan-4-ylbenzene;methyl 2-[1-[2-(4-fluorophenyl)ethyl-[(Z)-hex-2-en-3-yl]amino]ethenyl]pyridine-4-carboxylate
SMILESC=C(c1cc(C(=O)OC)ccn1)N(CCc1ccc(F)cc1)/C(=C\C)CCC.CCCCC(CCC)c1cc(C)cc(Cl)c1
InChIInChI=1S/C23H27FN2O2.C15H23Cl/c1-5-7-21(6-2)26(15-13-18-8-10-20(24)11-9-18)17(3)22-16-19(12-14-25-22)23(27)28-4;1-4-6-8-13(7-5-2)14-9-12(3)10-15(16)11-14/h6,8-12,14,16H,3,5,7,13,15H2,1-2,4H3;9-11,13H,4-8H2,1-3H3/b21-6-;
InChIKeyZBWUOEXJDVCQLZ-HDPUWGGESA-N
XLogP10.95
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.28
LogP ≤ 510.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-methyl-5-octan-4-ylbenzene;methyl 2-[1-[2-(4-fluorophenyl)ethyl-[(Z)-hex-2-en-3-yl]amino]ethenyl]pyridine-4-carboxylate?
The IUPAC name of 1-chloro-3-methyl-5-octan-4-ylbenzene;methyl 2-[1-[2-(4-fluorophenyl)ethyl-[(Z)-hex-2-en-3-yl]amino]ethenyl]pyridine-4-carboxylate (CID 145355811) is 1-chloro-3-methyl-5-octan-4-ylbenzene;methyl 2-[1-[2-(4-fluorophenyl)ethyl-[(Z)-hex-2-en-3-yl]amino]ethenyl]pyridine-4-carboxylate.
What is the SMILES notation for 1-chloro-3-methyl-5-octan-4-ylbenzene;methyl 2-[1-[2-(4-fluorophenyl)ethyl-[(Z)-hex-2-en-3-yl]amino]ethenyl]pyridine-4-carboxylate?
The canonical SMILES for 1-chloro-3-methyl-5-octan-4-ylbenzene;methyl 2-[1-[2-(4-fluorophenyl)ethyl-[(Z)-hex-2-en-3-yl]amino]ethenyl]pyridine-4-carboxylate is C=C(c1cc(C(=O)OC)ccn1)N(CCc1ccc(F)cc1)/C(=C\C)CCC.CCCCC(CCC)c1cc(C)cc(Cl)c1.
What is the InChIKey of 1-chloro-3-methyl-5-octan-4-ylbenzene;methyl 2-[1-[2-(4-fluorophenyl)ethyl-[(Z)-hex-2-en-3-yl]amino]ethenyl]pyridine-4-carboxylate?
The InChIKey is ZBWUOEXJDVCQLZ-HDPUWGGESA-N. The full InChI is InChI=1S/C23H27FN2O2.C15H23Cl/c1-5-7-21(6-2)26(15-13-18-8-10-20(24)11-9-18)17(3)22-16-19(12-14-25-22)23(27)28-4;1-4-6-8-13(7-5-2)14-9-12(3)10-15(16)11-14/h6,8-12,14,16H,3,5,7,13,15H2,1-2,4H3;9-11,13H,4-8H2,1-3H3/b21-6-;.
What are the key properties of 1-chloro-3-methyl-5-octan-4-ylbenzene;methyl 2-[1-[2-(4-fluorophenyl)ethyl-[(Z)-hex-2-en-3-yl]amino]ethenyl]pyridine-4-carboxylate?
1-chloro-3-methyl-5-octan-4-ylbenzene;methyl 2-[1-[2-(4-fluorophenyl)ethyl-[(Z)-hex-2-en-3-yl]amino]ethenyl]pyridine-4-carboxylate has a molecular weight of 621.28 g/mol, XLogP of 10.95, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-methyl-5-octan-4-ylbenzene;methyl 2-[1-[2-(4-fluorophenyl)ethyl-[(Z)-hex-2-en-3-yl]amino]ethenyl]pyridine-4-carboxylate is sourced from PubChem (CID 145355811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).