(3-chloro-4-isothiocyanatophenyl) 4-[2-(6-butyl-1,3-difluoro-5,6,7,8-tetrahydronaphthalen-2-yl)ethynyl]-2-methoxybenzoate

C31H26ClF2NO3S — CID 169279860

IUPAC(3-chloro-4-isothiocyanatophenyl) 4-[2-(6-butyl-1,3-difluoro-5,6,7,8-tetrahydronaphthalen-2-yl)ethynyl]-2-methoxybenzoate
SMILESCCCCC1CCc2c(cc(F)c(C#Cc3ccc(C(=O)Oc4ccc(N=C=S)c(Cl)c4)c(OC)c3)c2F)C1
InChIInChI=1S/C31H26ClF2NO3S/c1-3-4-5-19-6-10-23-21(14-19)16-27(33)24(30(23)34)11-7-20-8-12-25(29(15-20)37-2)31(36)38-22-9-13-28(35-18-39)26(32)17-22/h8-9,12-13,15-17,19H,3-6,10,14H2,1-2H3
InChIKeyGWYICLNRPBWQIF-UHFFFAOYSA-N
MW566.07 g/mol
LogP8.28
Rot. Bonds7

About (3-chloro-4-isothiocyanatophenyl) 4-[2-(6-butyl-1,3-difluoro-5,6,7,8-tetrahydronaphthalen-2-yl)ethynyl]-2-methoxybenzoate

(3-chloro-4-isothiocyanatophenyl) 4-[2-(6-butyl-1,3-difluoro-5,6,7,8-tetrahydronaphthalen-2-yl)ethynyl]-2-methoxybenzoate (PubChem CID 169279860) has the molecular formula C31H26ClF2NO3S and a molecular weight of 566.07 g/mol. Its IUPAC name is (3-chloro-4-isothiocyanatophenyl) 4-[2-(6-butyl-1,3-difluoro-5,6,7,8-tetrahydronaphthalen-2-yl)ethynyl]-2-methoxybenzoate.

Molecular Properties

Compound Name(3-chloro-4-isothiocyanatophenyl) 4-[2-(6-butyl-1,3-difluoro-5,6,7,8-tetrahydronaphthalen-2-yl)ethynyl]-2-methoxybenzoate
PubChem CID169279860
Molecular FormulaC31H26ClF2NO3S
Molecular Weight566.07 g/mol
Exact Mass565.13
IUPAC Name(3-chloro-4-isothiocyanatophenyl) 4-[2-(6-butyl-1,3-difluoro-5,6,7,8-tetrahydronaphthalen-2-yl)ethynyl]-2-methoxybenzoate
SMILESCCCCC1CCc2c(cc(F)c(C#Cc3ccc(C(=O)Oc4ccc(N=C=S)c(Cl)c4)c(OC)c3)c2F)C1
InChIInChI=1S/C31H26ClF2NO3S/c1-3-4-5-19-6-10-23-21(14-19)16-27(33)24(30(23)34)11-7-20-8-12-25(29(15-20)37-2)31(36)38-22-9-13-28(35-18-39)26(32)17-22/h8-9,12-13,15-17,19H,3-6,10,14H2,1-2H3
InChIKeyGWYICLNRPBWQIF-UHFFFAOYSA-N
XLogP8.28
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.07
LogP ≤ 58.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-butyl-5,7-difluoro-6-[2-[4-[2-(3-fluoro-4-isothiocyanato-2-methylphenyl)ethynyl]phenyl]ethynyl]-1,2,3,4-tetrahydronaphthalene
CID 169279853
2-butyl-6-[2-[4-(3,5-difluoro-4-isothiocyanatophenyl)-3-methylphenyl]ethynyl]-5,7-difluoro-1,2,3,4-tetrahydronaphthalene
CID 170444195
2-butyl-6-[2-[4-[2-(4-ethyl-3-fluorophenyl)ethynyl]phenyl]ethynyl]-5,7-difluoro-1,2,3,4-tetrahydronaphthalene
CID 167217742
2-butyl-6-[2-(3-fluoro-4-isothiocyanatophenyl)ethynyl]-1,2,3,4-tetrahydronaphthalene
CID 169279806
2-butyl-6-[2-[4-[4-[(E)-2-(2-ethyl-4-isothiocyanatophenyl)ethenyl]phenyl]phenyl]ethynyl]-5,7-difluoro-1,2,3,4-tetrahydronaphthalene
CID 169279765
5,7-difluoro-6-[2-[4-[(E)-2-(4-isothiocyanatophenyl)ethenyl]phenyl]ethynyl]-2-propyl-1,2,3,4-tetrahydronaphthalene
CID 169279831
5,7-difluoro-2-pentyl-6-[2-(3,4,5-trifluorophenyl)ethynyl]-1,2,3,4-tetrahydronaphthalene
CID 58839594
6-[2-[4-[2-(4-ethyl-3-fluorophenyl)ethynyl]phenyl]ethynyl]-5,7-difluoro-2-propyl-1,2,3,4-tetrahydronaphthalene
CID 162705146
6-[2-[4-[(E)-2-(3,5-difluoro-4-isothiocyanatophenyl)ethenyl]-3,5-difluorophenyl]ethynyl]-5,7-difluoro-2-propyl-1,2,3,4-tetrahydronaphthalene
CID 169279769
[4-[2-[4-[2-(1,3-difluoro-6-pentyl-5,6,7,8-tetrahydronaphthalen-2-yl)ethynyl]phenyl]ethynyl]-2,6-difluorophenyl] thiocyanate
CID 174156983
6-[2-[2-ethyl-4-[2-(3-fluoro-4-isothiocyanatophenyl)ethynyl]phenyl]ethynyl]-5-fluoro-2-propyl-1,2,3,4-tetrahydronaphthalene
CID 169279798
5,7-difluoro-6-[4-[2-(3-fluoro-4-isothiocyanatophenyl)ethynyl]-3-methylphenyl]-2-propyl-1,2,3,4-tetrahydronaphthalene
CID 169279822

Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-isothiocyanatophenyl) 4-[2-(6-butyl-1,3-difluoro-5,6,7,8-tetrahydronaphthalen-2-yl)ethynyl]-2-methoxybenzoate?
The IUPAC name of (3-chloro-4-isothiocyanatophenyl) 4-[2-(6-butyl-1,3-difluoro-5,6,7,8-tetrahydronaphthalen-2-yl)ethynyl]-2-methoxybenzoate (CID 169279860) is (3-chloro-4-isothiocyanatophenyl) 4-[2-(6-butyl-1,3-difluoro-5,6,7,8-tetrahydronaphthalen-2-yl)ethynyl]-2-methoxybenzoate.
What is the SMILES notation for (3-chloro-4-isothiocyanatophenyl) 4-[2-(6-butyl-1,3-difluoro-5,6,7,8-tetrahydronaphthalen-2-yl)ethynyl]-2-methoxybenzoate?
The canonical SMILES for (3-chloro-4-isothiocyanatophenyl) 4-[2-(6-butyl-1,3-difluoro-5,6,7,8-tetrahydronaphthalen-2-yl)ethynyl]-2-methoxybenzoate is CCCCC1CCc2c(cc(F)c(C#Cc3ccc(C(=O)Oc4ccc(N=C=S)c(Cl)c4)c(OC)c3)c2F)C1.
What is the InChIKey of (3-chloro-4-isothiocyanatophenyl) 4-[2-(6-butyl-1,3-difluoro-5,6,7,8-tetrahydronaphthalen-2-yl)ethynyl]-2-methoxybenzoate?
The InChIKey is GWYICLNRPBWQIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26ClF2NO3S/c1-3-4-5-19-6-10-23-21(14-19)16-27(33)24(30(23)34)11-7-20-8-12-25(29(15-20)37-2)31(36)38-22-9-13-28(35-18-39)26(32)17-22/h8-9,12-13,15-17,19H,3-6,10,14H2,1-2H3.
What are the key properties of (3-chloro-4-isothiocyanatophenyl) 4-[2-(6-butyl-1,3-difluoro-5,6,7,8-tetrahydronaphthalen-2-yl)ethynyl]-2-methoxybenzoate?
(3-chloro-4-isothiocyanatophenyl) 4-[2-(6-butyl-1,3-difluoro-5,6,7,8-tetrahydronaphthalen-2-yl)ethynyl]-2-methoxybenzoate has a molecular weight of 566.07 g/mol, XLogP of 8.28, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-isothiocyanatophenyl) 4-[2-(6-butyl-1,3-difluoro-5,6,7,8-tetrahydronaphthalen-2-yl)ethynyl]-2-methoxybenzoate is sourced from PubChem (CID 169279860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).