6-(3-fluoro-4-prop-2-enoxyphenyl)-2-[(E)-6-pentoxyhept-1-enyl]quinazoline

C29H35FN2O2 — CID 70260833

IUPAC6-(3-fluoro-4-prop-2-enoxyphenyl)-2-[(E)-6-pentoxyhept-1-enyl]quinazoline
SMILESC=CCOc1ccc(-c2ccc3nc(/C=C/CCCC(C)OCCCCC)ncc3c2)cc1F
InChIInChI=1S/C29H35FN2O2/c1-4-6-10-18-33-22(3)11-8-7-9-12-29-31-21-25-19-23(13-15-27(25)32-29)24-14-16-28(26(30)20-24)34-17-5-2/h5,9,12-16,19-22H,2,4,6-8,10-11,17-18H2,1,3H3/b12-9+
InChIKeyLBMBIQZFIJFJHG-FMIVXFBMSA-N
MW462.61 g/mol
LogP7.78
Rot. Bonds14

About 6-(3-fluoro-4-prop-2-enoxyphenyl)-2-[(E)-6-pentoxyhept-1-enyl]quinazoline

6-(3-fluoro-4-prop-2-enoxyphenyl)-2-[(E)-6-pentoxyhept-1-enyl]quinazoline (PubChem CID 70260833) has the molecular formula C29H35FN2O2 and a molecular weight of 462.61 g/mol. Its IUPAC name is 6-(3-fluoro-4-prop-2-enoxyphenyl)-2-[(E)-6-pentoxyhept-1-enyl]quinazoline.

Molecular Properties

Compound Name6-(3-fluoro-4-prop-2-enoxyphenyl)-2-[(E)-6-pentoxyhept-1-enyl]quinazoline
PubChem CID70260833
Molecular FormulaC29H35FN2O2
Molecular Weight462.61 g/mol
Exact Mass462.27
IUPAC Name6-(3-fluoro-4-prop-2-enoxyphenyl)-2-[(E)-6-pentoxyhept-1-enyl]quinazoline
SMILESC=CCOc1ccc(-c2ccc3nc(/C=C/CCCC(C)OCCCCC)ncc3c2)cc1F
InChIInChI=1S/C29H35FN2O2/c1-4-6-10-18-33-22(3)11-8-7-9-12-29-31-21-25-19-23(13-15-27(25)32-29)24-14-16-28(26(30)20-24)34-17-5-2/h5,9,12-16,19-22H,2,4,6-8,10-11,17-18H2,1,3H3/b12-9+
InChIKeyLBMBIQZFIJFJHG-FMIVXFBMSA-N
XLogP7.78
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.61
LogP ≤ 57.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-(3-fluoro-4-prop-2-enoxyphenyl)-2-[(E)-6-pentoxyhept-1-enyl]quinazoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-(3-fluoro-4-prop-2-enoxyphenyl)-2-[(E)-6-pentoxyhept-1-enyl]quinazoline?
The IUPAC name of 6-(3-fluoro-4-prop-2-enoxyphenyl)-2-[(E)-6-pentoxyhept-1-enyl]quinazoline (CID 70260833) is 6-(3-fluoro-4-prop-2-enoxyphenyl)-2-[(E)-6-pentoxyhept-1-enyl]quinazoline.
What is the SMILES notation for 6-(3-fluoro-4-prop-2-enoxyphenyl)-2-[(E)-6-pentoxyhept-1-enyl]quinazoline?
The canonical SMILES for 6-(3-fluoro-4-prop-2-enoxyphenyl)-2-[(E)-6-pentoxyhept-1-enyl]quinazoline is C=CCOc1ccc(-c2ccc3nc(/C=C/CCCC(C)OCCCCC)ncc3c2)cc1F.
What is the InChIKey of 6-(3-fluoro-4-prop-2-enoxyphenyl)-2-[(E)-6-pentoxyhept-1-enyl]quinazoline?
The InChIKey is LBMBIQZFIJFJHG-FMIVXFBMSA-N. The full InChI is InChI=1S/C29H35FN2O2/c1-4-6-10-18-33-22(3)11-8-7-9-12-29-31-21-25-19-23(13-15-27(25)32-29)24-14-16-28(26(30)20-24)34-17-5-2/h5,9,12-16,19-22H,2,4,6-8,10-11,17-18H2,1,3H3/b12-9+.
What are the key properties of 6-(3-fluoro-4-prop-2-enoxyphenyl)-2-[(E)-6-pentoxyhept-1-enyl]quinazoline?
6-(3-fluoro-4-prop-2-enoxyphenyl)-2-[(E)-6-pentoxyhept-1-enyl]quinazoline has a molecular weight of 462.61 g/mol, XLogP of 7.78, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-fluoro-4-prop-2-enoxyphenyl)-2-[(E)-6-pentoxyhept-1-enyl]quinazoline is sourced from PubChem (CID 70260833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).