7-hydroxyheptyl 3,3-difluoro-2-naphthalen-2-ylpropanoate

C20H24F2O3 — CID 138972616

IUPAC7-hydroxyheptyl 3,3-difluoro-2-naphthalen-2-ylpropanoate
SMILESO=C(OCCCCCCCO)C(c1ccc2ccccc2c1)C(F)F
InChIInChI=1S/C20H24F2O3/c21-19(22)18(20(24)25-13-7-3-1-2-6-12-23)17-11-10-15-8-4-5-9-16(15)14-17/h4-5,8-11,14,18-19,23H,1-3,6-7,12-13H2
InChIKeyVOCYFXQZTRELQP-UHFFFAOYSA-N
MW350.40 g/mol
LogP4.67
Rot. Bonds10

About 7-hydroxyheptyl 3,3-difluoro-2-naphthalen-2-ylpropanoate

7-hydroxyheptyl 3,3-difluoro-2-naphthalen-2-ylpropanoate (PubChem CID 138972616) has the molecular formula C20H24F2O3 and a molecular weight of 350.40 g/mol. Its IUPAC name is 7-hydroxyheptyl 3,3-difluoro-2-naphthalen-2-ylpropanoate.

Molecular Properties

Compound Name7-hydroxyheptyl 3,3-difluoro-2-naphthalen-2-ylpropanoate
PubChem CID138972616
Molecular FormulaC20H24F2O3
Molecular Weight350.40 g/mol
Exact Mass350.17
IUPAC Name7-hydroxyheptyl 3,3-difluoro-2-naphthalen-2-ylpropanoate
SMILESO=C(OCCCCCCCO)C(c1ccc2ccccc2c1)C(F)F
InChIInChI=1S/C20H24F2O3/c21-19(22)18(20(24)25-13-7-3-1-2-6-12-23)17-11-10-15-8-4-5-9-16(15)14-17/h4-5,8-11,14,18-19,23H,1-3,6-7,12-13H2
InChIKeyVOCYFXQZTRELQP-UHFFFAOYSA-N
XLogP4.67
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.40
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-Naphthaleneacetic Acid
CID 6862
alpha-Naphthaleneacetic acid, ethyl ester
CID 62428
2-Naphthaleneacetic acid
CID 11393
Vedaprofen
CID 72158
Jnj-40418677
CID 52939724
Tetrahydro-alpha-(1-naphthalenylmethyl)-2-furanpropanoic acid
CID 117180
2-(Naphthalen-1-yl)propanoic acid
CID 122752
Ethyl 2-naphthylacetate
CID 256821
4-(2-Naphthyl)butanoic acid
CID 220395
Methyl 2-naphthaleneacetate
CID 5314037
2-[4-[3,5-Bis(trifluoromethyl)phenyl]phenyl]ethanoic acid
CID 23005221
4-(3-Phenanthryl)butanoic acid
CID 96904

Frequently Asked Questions

What is the IUPAC name of 7-hydroxyheptyl 3,3-difluoro-2-naphthalen-2-ylpropanoate?
The IUPAC name of 7-hydroxyheptyl 3,3-difluoro-2-naphthalen-2-ylpropanoate (CID 138972616) is 7-hydroxyheptyl 3,3-difluoro-2-naphthalen-2-ylpropanoate.
What is the SMILES notation for 7-hydroxyheptyl 3,3-difluoro-2-naphthalen-2-ylpropanoate?
The canonical SMILES for 7-hydroxyheptyl 3,3-difluoro-2-naphthalen-2-ylpropanoate is O=C(OCCCCCCCO)C(c1ccc2ccccc2c1)C(F)F.
What is the InChIKey of 7-hydroxyheptyl 3,3-difluoro-2-naphthalen-2-ylpropanoate?
The InChIKey is VOCYFXQZTRELQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F2O3/c21-19(22)18(20(24)25-13-7-3-1-2-6-12-23)17-11-10-15-8-4-5-9-16(15)14-17/h4-5,8-11,14,18-19,23H,1-3,6-7,12-13H2.
What are the key properties of 7-hydroxyheptyl 3,3-difluoro-2-naphthalen-2-ylpropanoate?
7-hydroxyheptyl 3,3-difluoro-2-naphthalen-2-ylpropanoate has a molecular weight of 350.40 g/mol, XLogP of 4.67, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxyheptyl 3,3-difluoro-2-naphthalen-2-ylpropanoate is sourced from PubChem (CID 138972616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).