4-chloro-3-ethyl-7-[1-(4-hex-1-en-2-ylpiperazin-1-yl)ethenyl]-2-phenylquinoline

C29H34ClN3 — CID 129029015

IUPAC4-chloro-3-ethyl-7-[1-(4-hex-1-en-2-ylpiperazin-1-yl)ethenyl]-2-phenylquinoline
SMILESC=C(CCCC)N1CCN(C(=C)c2ccc3c(Cl)c(CC)c(-c4ccccc4)nc3c2)CC1
InChIInChI=1S/C29H34ClN3/c1-5-7-11-21(3)32-16-18-33(19-17-32)22(4)24-14-15-26-27(20-24)31-29(25(6-2)28(26)30)23-12-9-8-10-13-23/h8-10,12-15,20H,3-7,11,16-19H2,1-2H3
InChIKeyUNVWFIKOTQKTTL-UHFFFAOYSA-N
MW460.07 g/mol
LogP7.41
Rot. Bonds8

About 4-chloro-3-ethyl-7-[1-(4-hex-1-en-2-ylpiperazin-1-yl)ethenyl]-2-phenylquinoline

4-chloro-3-ethyl-7-[1-(4-hex-1-en-2-ylpiperazin-1-yl)ethenyl]-2-phenylquinoline (PubChem CID 129029015) has the molecular formula C29H34ClN3 and a molecular weight of 460.07 g/mol. Its IUPAC name is 4-chloro-3-ethyl-7-[1-(4-hex-1-en-2-ylpiperazin-1-yl)ethenyl]-2-phenylquinoline.

Molecular Properties

Compound Name4-chloro-3-ethyl-7-[1-(4-hex-1-en-2-ylpiperazin-1-yl)ethenyl]-2-phenylquinoline
PubChem CID129029015
Molecular FormulaC29H34ClN3
Molecular Weight460.07 g/mol
Exact Mass459.24
IUPAC Name4-chloro-3-ethyl-7-[1-(4-hex-1-en-2-ylpiperazin-1-yl)ethenyl]-2-phenylquinoline
SMILESC=C(CCCC)N1CCN(C(=C)c2ccc3c(Cl)c(CC)c(-c4ccccc4)nc3c2)CC1
InChIInChI=1S/C29H34ClN3/c1-5-7-11-21(3)32-16-18-33(19-17-32)22(4)24-14-15-26-27(20-24)31-29(25(6-2)28(26)30)23-12-9-8-10-13-23/h8-10,12-15,20H,3-7,11,16-19H2,1-2H3
InChIKeyUNVWFIKOTQKTTL-UHFFFAOYSA-N
XLogP7.41
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.07
LogP ≤ 57.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-ethyl-7-[1-(4-hex-1-en-2-ylpiperazin-1-yl)ethenyl]-2-phenylquinoline?
The IUPAC name of 4-chloro-3-ethyl-7-[1-(4-hex-1-en-2-ylpiperazin-1-yl)ethenyl]-2-phenylquinoline (CID 129029015) is 4-chloro-3-ethyl-7-[1-(4-hex-1-en-2-ylpiperazin-1-yl)ethenyl]-2-phenylquinoline.
What is the SMILES notation for 4-chloro-3-ethyl-7-[1-(4-hex-1-en-2-ylpiperazin-1-yl)ethenyl]-2-phenylquinoline?
The canonical SMILES for 4-chloro-3-ethyl-7-[1-(4-hex-1-en-2-ylpiperazin-1-yl)ethenyl]-2-phenylquinoline is C=C(CCCC)N1CCN(C(=C)c2ccc3c(Cl)c(CC)c(-c4ccccc4)nc3c2)CC1.
What is the InChIKey of 4-chloro-3-ethyl-7-[1-(4-hex-1-en-2-ylpiperazin-1-yl)ethenyl]-2-phenylquinoline?
The InChIKey is UNVWFIKOTQKTTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34ClN3/c1-5-7-11-21(3)32-16-18-33(19-17-32)22(4)24-14-15-26-27(20-24)31-29(25(6-2)28(26)30)23-12-9-8-10-13-23/h8-10,12-15,20H,3-7,11,16-19H2,1-2H3.
What are the key properties of 4-chloro-3-ethyl-7-[1-(4-hex-1-en-2-ylpiperazin-1-yl)ethenyl]-2-phenylquinoline?
4-chloro-3-ethyl-7-[1-(4-hex-1-en-2-ylpiperazin-1-yl)ethenyl]-2-phenylquinoline has a molecular weight of 460.07 g/mol, XLogP of 7.41, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-ethyl-7-[1-(4-hex-1-en-2-ylpiperazin-1-yl)ethenyl]-2-phenylquinoline is sourced from PubChem (CID 129029015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).