[4,4-difluoro-7-[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-7-yl]sulfanylheptyl] 2-methylprop-2-enoate

C32H35F5O5S — CID 153306135

IUPAC[4,4-difluoro-7-[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-7-yl]sulfanylheptyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCC(F)(F)CCCSc1ccc2cc(-c3ccc(CCCCC)cc3OC(F)(F)F)c(=O)oc2c1
InChIInChI=1S/C32H35F5O5S/c1-4-5-6-9-22-10-13-25(28(18-22)42-32(35,36)37)26-19-23-11-12-24(20-27(23)41-30(26)39)43-17-8-15-31(33,34)14-7-16-40-29(38)21(2)3/h10-13,18-20H,2,4-9,14-17H2,1,3H3
InChIKeyKEDVSMJKKBZRBH-UHFFFAOYSA-N
MW626.68 g/mol
LogP9.50
Rot. Bonds16

About [4,4-difluoro-7-[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-7-yl]sulfanylheptyl] 2-methylprop-2-enoate

[4,4-difluoro-7-[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-7-yl]sulfanylheptyl] 2-methylprop-2-enoate (PubChem CID 153306135) has the molecular formula C32H35F5O5S and a molecular weight of 626.68 g/mol. Its IUPAC name is [4,4-difluoro-7-[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-7-yl]sulfanylheptyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[4,4-difluoro-7-[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-7-yl]sulfanylheptyl] 2-methylprop-2-enoate
PubChem CID153306135
Molecular FormulaC32H35F5O5S
Molecular Weight626.68 g/mol
Exact Mass626.21
IUPAC Name[4,4-difluoro-7-[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-7-yl]sulfanylheptyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCC(F)(F)CCCSc1ccc2cc(-c3ccc(CCCCC)cc3OC(F)(F)F)c(=O)oc2c1
InChIInChI=1S/C32H35F5O5S/c1-4-5-6-9-22-10-13-25(28(18-22)42-32(35,36)37)26-19-23-11-12-24(20-27(23)41-30(26)39)43-17-8-15-31(33,34)14-7-16-40-29(38)21(2)3/h10-13,18-20H,2,4-9,14-17H2,1,3H3
InChIKeyKEDVSMJKKBZRBH-UHFFFAOYSA-N
XLogP9.50
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.68
LogP ≤ 59.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4,4-difluoro-7-[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-7-yl]sulfanylheptyl] 2-methylprop-2-enoate?
The IUPAC name of [4,4-difluoro-7-[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-7-yl]sulfanylheptyl] 2-methylprop-2-enoate (CID 153306135) is [4,4-difluoro-7-[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-7-yl]sulfanylheptyl] 2-methylprop-2-enoate.
What is the SMILES notation for [4,4-difluoro-7-[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-7-yl]sulfanylheptyl] 2-methylprop-2-enoate?
The canonical SMILES for [4,4-difluoro-7-[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-7-yl]sulfanylheptyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCCCC(F)(F)CCCSc1ccc2cc(-c3ccc(CCCCC)cc3OC(F)(F)F)c(=O)oc2c1.
What is the InChIKey of [4,4-difluoro-7-[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-7-yl]sulfanylheptyl] 2-methylprop-2-enoate?
The InChIKey is KEDVSMJKKBZRBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35F5O5S/c1-4-5-6-9-22-10-13-25(28(18-22)42-32(35,36)37)26-19-23-11-12-24(20-27(23)41-30(26)39)43-17-8-15-31(33,34)14-7-16-40-29(38)21(2)3/h10-13,18-20H,2,4-9,14-17H2,1,3H3.
What are the key properties of [4,4-difluoro-7-[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-7-yl]sulfanylheptyl] 2-methylprop-2-enoate?
[4,4-difluoro-7-[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-7-yl]sulfanylheptyl] 2-methylprop-2-enoate has a molecular weight of 626.68 g/mol, XLogP of 9.50, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4,4-difluoro-7-[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-7-yl]sulfanylheptyl] 2-methylprop-2-enoate is sourced from PubChem (CID 153306135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).