1-cyclopentyloxy-4-phenylcyclohexa-2,4-diene-1-carboxylic acid;2-fluorobenzonitrile

C25H24FNO3 — CID 174524003

IUPAC1-cyclopentyloxy-4-phenylcyclohexa-2,4-diene-1-carboxylic acid;2-fluorobenzonitrile
SMILESN#Cc1ccccc1F.O=C(O)C1(OC2CCCC2)C=CC(c2ccccc2)=CC1
InChIInChI=1S/C18H20O3.C7H4FN/c19-17(20)18(21-16-8-4-5-9-16)12-10-15(11-13-18)14-6-2-1-3-7-14;8-7-4-2-1-3-6(7)5-9/h1-3,6-7,10-12,16H,4-5,8-9,13H2,(H,19,20);1-4H
InChIKeyMKGZGMUZCCHEFJ-UHFFFAOYSA-N
MW405.47 g/mol
LogP5.51
Rot. Bonds4

About 1-cyclopentyloxy-4-phenylcyclohexa-2,4-diene-1-carboxylic acid;2-fluorobenzonitrile

1-cyclopentyloxy-4-phenylcyclohexa-2,4-diene-1-carboxylic acid;2-fluorobenzonitrile (PubChem CID 174524003) has the molecular formula C25H24FNO3 and a molecular weight of 405.47 g/mol. Its IUPAC name is 1-cyclopentyloxy-4-phenylcyclohexa-2,4-diene-1-carboxylic acid;2-fluorobenzonitrile.

Molecular Properties

Compound Name1-cyclopentyloxy-4-phenylcyclohexa-2,4-diene-1-carboxylic acid;2-fluorobenzonitrile
PubChem CID174524003
Molecular FormulaC25H24FNO3
Molecular Weight405.47 g/mol
Exact Mass405.17
IUPAC Name1-cyclopentyloxy-4-phenylcyclohexa-2,4-diene-1-carboxylic acid;2-fluorobenzonitrile
SMILESN#Cc1ccccc1F.O=C(O)C1(OC2CCCC2)C=CC(c2ccccc2)=CC1
InChIInChI=1S/C18H20O3.C7H4FN/c19-17(20)18(21-16-8-4-5-9-16)12-10-15(11-13-18)14-6-2-1-3-7-14;8-7-4-2-1-3-6(7)5-9/h1-3,6-7,10-12,16H,4-5,8-9,13H2,(H,19,20);1-4H
InChIKeyMKGZGMUZCCHEFJ-UHFFFAOYSA-N
XLogP5.51
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.47
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyloxy-4-phenylcyclohexa-2,4-diene-1-carboxylic acid;2-fluorobenzonitrile?
The IUPAC name of 1-cyclopentyloxy-4-phenylcyclohexa-2,4-diene-1-carboxylic acid;2-fluorobenzonitrile (CID 174524003) is 1-cyclopentyloxy-4-phenylcyclohexa-2,4-diene-1-carboxylic acid;2-fluorobenzonitrile.
What is the SMILES notation for 1-cyclopentyloxy-4-phenylcyclohexa-2,4-diene-1-carboxylic acid;2-fluorobenzonitrile?
The canonical SMILES for 1-cyclopentyloxy-4-phenylcyclohexa-2,4-diene-1-carboxylic acid;2-fluorobenzonitrile is N#Cc1ccccc1F.O=C(O)C1(OC2CCCC2)C=CC(c2ccccc2)=CC1.
What is the InChIKey of 1-cyclopentyloxy-4-phenylcyclohexa-2,4-diene-1-carboxylic acid;2-fluorobenzonitrile?
The InChIKey is MKGZGMUZCCHEFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O3.C7H4FN/c19-17(20)18(21-16-8-4-5-9-16)12-10-15(11-13-18)14-6-2-1-3-7-14;8-7-4-2-1-3-6(7)5-9/h1-3,6-7,10-12,16H,4-5,8-9,13H2,(H,19,20);1-4H.
What are the key properties of 1-cyclopentyloxy-4-phenylcyclohexa-2,4-diene-1-carboxylic acid;2-fluorobenzonitrile?
1-cyclopentyloxy-4-phenylcyclohexa-2,4-diene-1-carboxylic acid;2-fluorobenzonitrile has a molecular weight of 405.47 g/mol, XLogP of 5.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyloxy-4-phenylcyclohexa-2,4-diene-1-carboxylic acid;2-fluorobenzonitrile is sourced from PubChem (CID 174524003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).