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

C44H65ClN2O2 — CID 145355649

IUPAC1-butan-2-yl-3-chloro-5-octan-4-ylbenzene;ethane;methyl 2-[1-[[(Z)-hex-2-en-3-yl]-[2-(4-methylphenyl)ethyl]amino]ethenyl]pyridine-4-carboxylate
SMILESC=C(c1cc(C(=O)OC)ccn1)N(CCc1ccc(C)cc1)/C(=C\C)CCC.CC.CCCCC(CCC)c1cc(Cl)cc(C(C)CC)c1
InChIInChI=1S/C24H30N2O2.C18H29Cl.C2H6/c1-6-8-22(7-2)26(16-14-20-11-9-18(3)10-12-20)19(4)23-17-21(13-15-25-23)24(27)28-5;1-5-8-10-15(9-6-2)17-11-16(14(4)7-3)12-18(19)13-17;1-2/h7,9-13,15,17H,4,6,8,14,16H2,1-3,5H3;11-15H,5-10H2,1-4H3;1-2H3/b22-7-;;
InChIKeyIPGRDHRXCPVRHC-MIVNGHQBSA-N
MW689.47 g/mol
LogP13.35
Rot. Bonds17

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

1-butan-2-yl-3-chloro-5-octan-4-ylbenzene;ethane;methyl 2-[1-[[(Z)-hex-2-en-3-yl]-[2-(4-methylphenyl)ethyl]amino]ethenyl]pyridine-4-carboxylate (PubChem CID 145355649) has the molecular formula C44H65ClN2O2 and a molecular weight of 689.47 g/mol. Its IUPAC name is 1-butan-2-yl-3-chloro-5-octan-4-ylbenzene;ethane;methyl 2-[1-[[(Z)-hex-2-en-3-yl]-[2-(4-methylphenyl)ethyl]amino]ethenyl]pyridine-4-carboxylate.

Molecular Properties

Compound Name1-butan-2-yl-3-chloro-5-octan-4-ylbenzene;ethane;methyl 2-[1-[[(Z)-hex-2-en-3-yl]-[2-(4-methylphenyl)ethyl]amino]ethenyl]pyridine-4-carboxylate
PubChem CID145355649
Molecular FormulaC44H65ClN2O2
Molecular Weight689.47 g/mol
Exact Mass688.47
IUPAC Name1-butan-2-yl-3-chloro-5-octan-4-ylbenzene;ethane;methyl 2-[1-[[(Z)-hex-2-en-3-yl]-[2-(4-methylphenyl)ethyl]amino]ethenyl]pyridine-4-carboxylate
SMILESC=C(c1cc(C(=O)OC)ccn1)N(CCc1ccc(C)cc1)/C(=C\C)CCC.CC.CCCCC(CCC)c1cc(Cl)cc(C(C)CC)c1
InChIInChI=1S/C24H30N2O2.C18H29Cl.C2H6/c1-6-8-22(7-2)26(16-14-20-11-9-18(3)10-12-20)19(4)23-17-21(13-15-25-23)24(27)28-5;1-5-8-10-15(9-6-2)17-11-16(14(4)7-3)12-18(19)13-17;1-2/h7,9-13,15,17H,4,6,8,14,16H2,1-3,5H3;11-15H,5-10H2,1-4H3;1-2H3/b22-7-;;
InChIKeyIPGRDHRXCPVRHC-MIVNGHQBSA-N
XLogP13.35
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.47
LogP ≤ 513.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-3-chloro-5-octan-4-ylbenzene;ethane;methyl 2-[1-[[(Z)-hex-2-en-3-yl]-[2-(4-methylphenyl)ethyl]amino]ethenyl]pyridine-4-carboxylate?
The IUPAC name of 1-butan-2-yl-3-chloro-5-octan-4-ylbenzene;ethane;methyl 2-[1-[[(Z)-hex-2-en-3-yl]-[2-(4-methylphenyl)ethyl]amino]ethenyl]pyridine-4-carboxylate (CID 145355649) is 1-butan-2-yl-3-chloro-5-octan-4-ylbenzene;ethane;methyl 2-[1-[[(Z)-hex-2-en-3-yl]-[2-(4-methylphenyl)ethyl]amino]ethenyl]pyridine-4-carboxylate.
What is the SMILES notation for 1-butan-2-yl-3-chloro-5-octan-4-ylbenzene;ethane;methyl 2-[1-[[(Z)-hex-2-en-3-yl]-[2-(4-methylphenyl)ethyl]amino]ethenyl]pyridine-4-carboxylate?
The canonical SMILES for 1-butan-2-yl-3-chloro-5-octan-4-ylbenzene;ethane;methyl 2-[1-[[(Z)-hex-2-en-3-yl]-[2-(4-methylphenyl)ethyl]amino]ethenyl]pyridine-4-carboxylate is C=C(c1cc(C(=O)OC)ccn1)N(CCc1ccc(C)cc1)/C(=C\C)CCC.CC.CCCCC(CCC)c1cc(Cl)cc(C(C)CC)c1.
What is the InChIKey of 1-butan-2-yl-3-chloro-5-octan-4-ylbenzene;ethane;methyl 2-[1-[[(Z)-hex-2-en-3-yl]-[2-(4-methylphenyl)ethyl]amino]ethenyl]pyridine-4-carboxylate?
The InChIKey is IPGRDHRXCPVRHC-MIVNGHQBSA-N. The full InChI is InChI=1S/C24H30N2O2.C18H29Cl.C2H6/c1-6-8-22(7-2)26(16-14-20-11-9-18(3)10-12-20)19(4)23-17-21(13-15-25-23)24(27)28-5;1-5-8-10-15(9-6-2)17-11-16(14(4)7-3)12-18(19)13-17;1-2/h7,9-13,15,17H,4,6,8,14,16H2,1-3,5H3;11-15H,5-10H2,1-4H3;1-2H3/b22-7-;;.
What are the key properties of 1-butan-2-yl-3-chloro-5-octan-4-ylbenzene;ethane;methyl 2-[1-[[(Z)-hex-2-en-3-yl]-[2-(4-methylphenyl)ethyl]amino]ethenyl]pyridine-4-carboxylate?
1-butan-2-yl-3-chloro-5-octan-4-ylbenzene;ethane;methyl 2-[1-[[(Z)-hex-2-en-3-yl]-[2-(4-methylphenyl)ethyl]amino]ethenyl]pyridine-4-carboxylate has a molecular weight of 689.47 g/mol, XLogP of 13.35, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-3-chloro-5-octan-4-ylbenzene;ethane;methyl 2-[1-[[(Z)-hex-2-en-3-yl]-[2-(4-methylphenyl)ethyl]amino]ethenyl]pyridine-4-carboxylate is sourced from PubChem (CID 145355649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).