(E)-7-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3,4-bis(ethenyl)-2-methylhept-3-en-2-ol;methyl 2-[1-(sulfanylmethyl)cyclopropyl]acetate

C36H42ClNO3S — CID 143735265

About (E)-7-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3,4-bis(ethenyl)-2-methylhept-3-en-2-ol;methyl 2-[1-(sulfanylmethyl)cyclopropyl]acetate

(E)-7-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3,4-bis(ethenyl)-2-methylhept-3-en-2-ol;methyl 2-[1-(sulfanylmethyl)cyclopropyl]acetate (PubChem CID 143735265) has the molecular formula C36H42ClNO3S and a molecular weight of 604.26 g/mol. Its IUPAC name is (E)-7-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3,4-bis(ethenyl)-2-methylhept-3-en-2-ol;methyl 2-[1-(sulfanylmethyl)cyclopropyl]acetate.

Molecular Properties

• Compound Name: (E)-7-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3,4-bis(ethenyl)-2-methylhept-3-en-2-ol;methyl 2-[1-(sulfanylmethyl)cyclopropyl]acetate
• PubChem CID: 143735265
• Molecular Formula: C36H42ClNO3S
• Molecular Weight: 604.26 g/mol
• Exact Mass: 603.26
• IUPAC Name: (E)-7-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3,4-bis(ethenyl)-2-methylhept-3-en-2-ol;methyl 2-[1-(sulfanylmethyl)cyclopropyl]acetate
• SMILES: C=C/C(CCCc1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1)=C(\C=C)C(C)(C)O.COC(=O)CC1(CS)CC1
• InChI: InChI=1S/C29H30ClNO.C7H12O2S/c1-5-23(27(6-2)29(3,4)32)12-8-11-21-9-7-10-22(19-21)13-17-26-18-15-24-14-16-25(30)20-28(24)31-26;1-9-6(8)4-7(5-10)2-3-7/h5-7,9-10,13-20,32H,1-2,8,11-12H2,3-4H3;10H,2-5H2,1H3/b17-13+,27-23-
• InChIKey: KLHHBVFXBZWBHU-WUDKSSQNSA-N
• XLogP: 9.08
• TPSA: 59.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.26
LogP ≤ 5	9.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-7-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3,4-bis(ethenyl)-2-methylhept-3-en-2-ol;methyl 2-[1-(sulfanylmethyl)cyclopropyl]acetate?

The IUPAC name of (E)-7-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3,4-bis(ethenyl)-2-methylhept-3-en-2-ol;methyl 2-[1-(sulfanylmethyl)cyclopropyl]acetate (CID 143735265) is (E)-7-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3,4-bis(ethenyl)-2-methylhept-3-en-2-ol;methyl 2-[1-(sulfanylmethyl)cyclopropyl]acetate.

What is the SMILES notation for (E)-7-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3,4-bis(ethenyl)-2-methylhept-3-en-2-ol;methyl 2-[1-(sulfanylmethyl)cyclopropyl]acetate?

The canonical SMILES for (E)-7-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3,4-bis(ethenyl)-2-methylhept-3-en-2-ol;methyl 2-[1-(sulfanylmethyl)cyclopropyl]acetate is C=C/C(CCCc1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1)=C(\C=C)C(C)(C)O.COC(=O)CC1(CS)CC1.

What is the InChIKey of (E)-7-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3,4-bis(ethenyl)-2-methylhept-3-en-2-ol;methyl 2-[1-(sulfanylmethyl)cyclopropyl]acetate?

The InChIKey is KLHHBVFXBZWBHU-WUDKSSQNSA-N. The full InChI is InChI=1S/C29H30ClNO.C7H12O2S/c1-5-23(27(6-2)29(3,4)32)12-8-11-21-9-7-10-22(19-21)13-17-26-18-15-24-14-16-25(30)20-28(24)31-26;1-9-6(8)4-7(5-10)2-3-7/h5-7,9-10,13-20,32H,1-2,8,11-12H2,3-4H3;10H,2-5H2,1H3/b17-13+,27-23-;.

What are the key properties of (E)-7-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3,4-bis(ethenyl)-2-methylhept-3-en-2-ol;methyl 2-[1-(sulfanylmethyl)cyclopropyl]acetate?

(E)-7-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3,4-bis(ethenyl)-2-methylhept-3-en-2-ol;methyl 2-[1-(sulfanylmethyl)cyclopropyl]acetate has a molecular weight of 604.26 g/mol, XLogP of 9.08, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-7-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3,4-bis(ethenyl)-2-methylhept-3-en-2-ol;methyl 2-[1-(sulfanylmethyl)cyclopropyl]acetate is sourced from PubChem (CID 143735265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).