[4,4-difluoro-7-[4-(1-methylindol-2-yl)phenoxy]heptyl] prop-2-enoate

C25H27F2NO3 — CID 146391181

IUPAC[4,4-difluoro-7-[4-(1-methylindol-2-yl)phenoxy]heptyl] prop-2-enoate
SMILESC=CC(=O)OCCCC(F)(F)CCCOc1ccc(-c2cc3ccccc3n2C)cc1
InChIInChI=1S/C25H27F2NO3/c1-3-24(29)31-17-7-15-25(26,27)14-6-16-30-21-12-10-19(11-13-21)23-18-20-8-4-5-9-22(20)28(23)2/h3-5,8-13,18H,1,6-7,14-17H2,2H3
InChIKeyVRYWSNKOKNMRAM-UHFFFAOYSA-N
MW427.49 g/mol
LogP6.15
Rot. Bonds11

About [4,4-difluoro-7-[4-(1-methylindol-2-yl)phenoxy]heptyl] prop-2-enoate

[4,4-difluoro-7-[4-(1-methylindol-2-yl)phenoxy]heptyl] prop-2-enoate (PubChem CID 146391181) has the molecular formula C25H27F2NO3 and a molecular weight of 427.49 g/mol. Its IUPAC name is [4,4-difluoro-7-[4-(1-methylindol-2-yl)phenoxy]heptyl] prop-2-enoate.

Molecular Properties

Compound Name[4,4-difluoro-7-[4-(1-methylindol-2-yl)phenoxy]heptyl] prop-2-enoate
PubChem CID146391181
Molecular FormulaC25H27F2NO3
Molecular Weight427.49 g/mol
Exact Mass427.20
IUPAC Name[4,4-difluoro-7-[4-(1-methylindol-2-yl)phenoxy]heptyl] prop-2-enoate
SMILESC=CC(=O)OCCCC(F)(F)CCCOc1ccc(-c2cc3ccccc3n2C)cc1
InChIInChI=1S/C25H27F2NO3/c1-3-24(29)31-17-7-15-25(26,27)14-6-16-30-21-12-10-19(11-13-21)23-18-20-8-4-5-9-22(20)28(23)2/h3-5,8-13,18H,1,6-7,14-17H2,2H3
InChIKeyVRYWSNKOKNMRAM-UHFFFAOYSA-N
XLogP6.15
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.49
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-(1-methylindol-2-yl)phenoxy]methyl prop-2-enoate
CID 153303390
[3,3,3-trifluoro-2-[(1-methyl-2-phenylindol-6-yl)oxymethyl]propyl] prop-2-enoate
CID 146391415
[4,5-dihydroxy-6-(1-methyl-2-phenylindol-6-yl)oxyhexyl] prop-2-enoate
CID 154601572
3-[4-[4-[4-(3-prop-2-enoyloxypropoxy)phenyl]phenyl]phenoxy]propyl prop-2-enoate
CID 158971258
6-naphthalen-2-yloxyhexyl prop-2-enoate
CID 22598602
11-naphthalen-2-yloxyundecyl prop-2-enoate
CID 164916140
4-[4-[4-(4-prop-2-enoyloxybutoxy)phenyl]phenoxy]butyl (E)-3-phenylprop-2-enoate
CID 102145573
1-methyl-3-[4-(13-oxopentadec-14-enoxy)phenyl]quinolin-2-one
CID 134597004
[2,2,3,3,4,4-hexafluoro-5-(1-methyl-2-phenylindol-6-yl)oxypentyl] acetate
CID 146391315
11-[4-[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]phenoxy]undecyl prop-2-enoate
CID 101418978
8-[4-(3,5-difluorophenyl)phenoxy]octyl prop-2-enoate
CID 134446776
4-[4-(2-phenylpropan-2-yl)phenoxy]butyl prop-2-enoate
CID 175070741

Frequently Asked Questions

What is the IUPAC name of [4,4-difluoro-7-[4-(1-methylindol-2-yl)phenoxy]heptyl] prop-2-enoate?
The IUPAC name of [4,4-difluoro-7-[4-(1-methylindol-2-yl)phenoxy]heptyl] prop-2-enoate (CID 146391181) is [4,4-difluoro-7-[4-(1-methylindol-2-yl)phenoxy]heptyl] prop-2-enoate.
What is the SMILES notation for [4,4-difluoro-7-[4-(1-methylindol-2-yl)phenoxy]heptyl] prop-2-enoate?
The canonical SMILES for [4,4-difluoro-7-[4-(1-methylindol-2-yl)phenoxy]heptyl] prop-2-enoate is C=CC(=O)OCCCC(F)(F)CCCOc1ccc(-c2cc3ccccc3n2C)cc1.
What is the InChIKey of [4,4-difluoro-7-[4-(1-methylindol-2-yl)phenoxy]heptyl] prop-2-enoate?
The InChIKey is VRYWSNKOKNMRAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F2NO3/c1-3-24(29)31-17-7-15-25(26,27)14-6-16-30-21-12-10-19(11-13-21)23-18-20-8-4-5-9-22(20)28(23)2/h3-5,8-13,18H,1,6-7,14-17H2,2H3.
What are the key properties of [4,4-difluoro-7-[4-(1-methylindol-2-yl)phenoxy]heptyl] prop-2-enoate?
[4,4-difluoro-7-[4-(1-methylindol-2-yl)phenoxy]heptyl] prop-2-enoate has a molecular weight of 427.49 g/mol, XLogP of 6.15, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4,4-difluoro-7-[4-(1-methylindol-2-yl)phenoxy]heptyl] prop-2-enoate is sourced from PubChem (CID 146391181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).