2-[1-[[1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetaldehyde

About 2-[1-[[1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetaldehyde

2-[1-[[1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetaldehyde (PubChem CID 89390210) has the molecular formula C35H36ClNO2S and a molecular weight of 570.20 g/mol. Its IUPAC name is 2-[1-[[1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetaldehyde.

Molecular Properties

Compound Name	2-[1-[[1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetaldehyde
PubChem CID	89390210
Molecular Formula	C35H36ClNO2S
Molecular Weight	570.20 g/mol
Exact Mass	569.22
IUPAC Name	2-[1-[[1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetaldehyde
SMILES	CC(C)(O)c1ccccc1CCC(SCC1(CC=O)CC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1
InChI	InChI=1S/C35H36ClNO2S/c1-34(2,39)31-9-4-3-7-26(31)13-17-33(40-24-35(18-19-35)20-21-38)28-8-5-6-25(22-28)10-15-30-16-12-27-11-14-29(36)23-32(27)37-30/h3-12,14-16,21-23,33,39H,13,17-20,24H2,1-2H3/b15-10+
InChIKey	UNLNDOLOSKHNHB-XNTDXEJSSA-N
XLogP	9.06
TPSA	50.19 Å²
H-Bond Donors	1
H-Bond Acceptors	4
Rotatable Bonds	12
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.20
LogP ≤ 5	9.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetaldehyde?

The IUPAC name of 2-[1-[[1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetaldehyde (CID 89390210) is 2-[1-[[1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetaldehyde.

What is the SMILES notation for 2-[1-[[1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetaldehyde?

The canonical SMILES for 2-[1-[[1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetaldehyde is CC(C)(O)c1ccccc1CCC(SCC1(CC=O)CC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1.

What is the InChIKey of 2-[1-[[1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetaldehyde?

The InChIKey is UNLNDOLOSKHNHB-XNTDXEJSSA-N. The full InChI is InChI=1S/C35H36ClNO2S/c1-34(2,39)31-9-4-3-7-26(31)13-17-33(40-24-35(18-19-35)20-21-38)28-8-5-6-25(22-28)10-15-30-16-12-27-11-14-29(36)23-32(27)37-30/h3-12,14-16,21-23,33,39H,13,17-20,24H2,1-2H3/b15-10+.

What are the key properties of 2-[1-[[1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetaldehyde?

2-[1-[[1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetaldehyde has a molecular weight of 570.20 g/mol, XLogP of 9.06, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[[1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetaldehyde is sourced from PubChem (CID 89390210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).