4-butoxy-2-fluoro-4-[2-(5-nonylpyrimidin-2-yl)phenyl]cyclohexa-1,5-diene-1-carboxylic acid

C30H39FN2O3 — CID 70392113

IUPAC4-butoxy-2-fluoro-4-[2-(5-nonylpyrimidin-2-yl)phenyl]cyclohexa-1,5-diene-1-carboxylic acid
SMILESCCCCCCCCCc1cnc(-c2ccccc2C2(OCCCC)C=CC(C(=O)O)=C(F)C2)nc1
InChIInChI=1S/C30H39FN2O3/c1-3-5-7-8-9-10-11-14-23-21-32-28(33-22-23)24-15-12-13-16-26(24)30(36-19-6-4-2)18-17-25(29(34)35)27(31)20-30/h12-13,15-18,21-22H,3-11,14,19-20H2,1-2H3,(H,34,35)
InChIKeyVGOKEGGNOYJBBL-UHFFFAOYSA-N
MW494.65 g/mol
LogP7.72
Rot. Bonds15

About 4-butoxy-2-fluoro-4-[2-(5-nonylpyrimidin-2-yl)phenyl]cyclohexa-1,5-diene-1-carboxylic acid

4-butoxy-2-fluoro-4-[2-(5-nonylpyrimidin-2-yl)phenyl]cyclohexa-1,5-diene-1-carboxylic acid (PubChem CID 70392113) has the molecular formula C30H39FN2O3 and a molecular weight of 494.65 g/mol. Its IUPAC name is 4-butoxy-2-fluoro-4-[2-(5-nonylpyrimidin-2-yl)phenyl]cyclohexa-1,5-diene-1-carboxylic acid.

Molecular Properties

Compound Name4-butoxy-2-fluoro-4-[2-(5-nonylpyrimidin-2-yl)phenyl]cyclohexa-1,5-diene-1-carboxylic acid
PubChem CID70392113
Molecular FormulaC30H39FN2O3
Molecular Weight494.65 g/mol
Exact Mass494.29
IUPAC Name4-butoxy-2-fluoro-4-[2-(5-nonylpyrimidin-2-yl)phenyl]cyclohexa-1,5-diene-1-carboxylic acid
SMILESCCCCCCCCCc1cnc(-c2ccccc2C2(OCCCC)C=CC(C(=O)O)=C(F)C2)nc1
InChIInChI=1S/C30H39FN2O3/c1-3-5-7-8-9-10-11-14-23-21-32-28(33-22-23)24-15-12-13-16-26(24)30(36-19-6-4-2)18-17-25(29(34)35)27(31)20-30/h12-13,15-18,21-22H,3-11,14,19-20H2,1-2H3,(H,34,35)
InChIKeyVGOKEGGNOYJBBL-UHFFFAOYSA-N
XLogP7.72
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.65
LogP ≤ 57.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-butoxy-2-fluoro-4-[2-(5-nonylpyrimidin-2-yl)phenyl]cyclohexa-1,5-diene-1-carboxylic acid?
The IUPAC name of 4-butoxy-2-fluoro-4-[2-(5-nonylpyrimidin-2-yl)phenyl]cyclohexa-1,5-diene-1-carboxylic acid (CID 70392113) is 4-butoxy-2-fluoro-4-[2-(5-nonylpyrimidin-2-yl)phenyl]cyclohexa-1,5-diene-1-carboxylic acid.
What is the SMILES notation for 4-butoxy-2-fluoro-4-[2-(5-nonylpyrimidin-2-yl)phenyl]cyclohexa-1,5-diene-1-carboxylic acid?
The canonical SMILES for 4-butoxy-2-fluoro-4-[2-(5-nonylpyrimidin-2-yl)phenyl]cyclohexa-1,5-diene-1-carboxylic acid is CCCCCCCCCc1cnc(-c2ccccc2C2(OCCCC)C=CC(C(=O)O)=C(F)C2)nc1.
What is the InChIKey of 4-butoxy-2-fluoro-4-[2-(5-nonylpyrimidin-2-yl)phenyl]cyclohexa-1,5-diene-1-carboxylic acid?
The InChIKey is VGOKEGGNOYJBBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39FN2O3/c1-3-5-7-8-9-10-11-14-23-21-32-28(33-22-23)24-15-12-13-16-26(24)30(36-19-6-4-2)18-17-25(29(34)35)27(31)20-30/h12-13,15-18,21-22H,3-11,14,19-20H2,1-2H3,(H,34,35).
What are the key properties of 4-butoxy-2-fluoro-4-[2-(5-nonylpyrimidin-2-yl)phenyl]cyclohexa-1,5-diene-1-carboxylic acid?
4-butoxy-2-fluoro-4-[2-(5-nonylpyrimidin-2-yl)phenyl]cyclohexa-1,5-diene-1-carboxylic acid has a molecular weight of 494.65 g/mol, XLogP of 7.72, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-2-fluoro-4-[2-(5-nonylpyrimidin-2-yl)phenyl]cyclohexa-1,5-diene-1-carboxylic acid is sourced from PubChem (CID 70392113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).