4-hept-1-ynyl-2-(4-methylphenyl)-3-phenyl-4H-quinazoline

C28H28N2 — CID 72701311

IUPAC4-hept-1-ynyl-2-(4-methylphenyl)-3-phenyl-4H-quinazoline
SMILESCCCCCC#CC1c2ccccc2N=C(c2ccc(C)cc2)N1c1ccccc1
InChIInChI=1S/C28H28N2/c1-3-4-5-6-10-17-27-25-15-11-12-16-26(25)29-28(23-20-18-22(2)19-21-23)30(27)24-13-8-7-9-14-24/h7-9,11-16,18-21,27H,3-6H2,1-2H3
InChIKeyUJZLDXWGXZUGBL-UHFFFAOYSA-N
MW392.55 g/mol
LogP7.22
Rot. Bonds5

About 4-hept-1-ynyl-2-(4-methylphenyl)-3-phenyl-4H-quinazoline

4-hept-1-ynyl-2-(4-methylphenyl)-3-phenyl-4H-quinazoline (PubChem CID 72701311) has the molecular formula C28H28N2 and a molecular weight of 392.55 g/mol. Its IUPAC name is 4-hept-1-ynyl-2-(4-methylphenyl)-3-phenyl-4H-quinazoline.

Molecular Properties

Compound Name4-hept-1-ynyl-2-(4-methylphenyl)-3-phenyl-4H-quinazoline
PubChem CID72701311
Molecular FormulaC28H28N2
Molecular Weight392.55 g/mol
Exact Mass392.23
IUPAC Name4-hept-1-ynyl-2-(4-methylphenyl)-3-phenyl-4H-quinazoline
SMILESCCCCCC#CC1c2ccccc2N=C(c2ccc(C)cc2)N1c1ccccc1
InChIInChI=1S/C28H28N2/c1-3-4-5-6-10-17-27-25-15-11-12-16-26(25)29-28(23-20-18-22(2)19-21-23)30(27)24-13-8-7-9-14-24/h7-9,11-16,18-21,27H,3-6H2,1-2H3
InChIKeyUJZLDXWGXZUGBL-UHFFFAOYSA-N
XLogP7.22
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.55
LogP ≤ 57.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1S)-1-hex-1-ynyl-2-phenyl-3,4-dihydro-1H-isoquinoline
CID 154718084
4-(nitromethyl)-2,3-diphenyl-4H-quinazoline
CID 135070641
2-(4-methylphenyl)-3-phenyl-4H-quinazoline
CID 174881000
bis(heptane);toluene
CID 157306102
benzene;heptane;hexane;toluene
CID 160959480
heptanenitrile;toluene
CID 174898319
dimethyl-oct-1-ynyl-phenylsilane
CID 13357120
1-oct-1-ynoxy-4-phenylbenzene
CID 135067254
decane;sulfane;toluene
CID 157105742
ethane;heptane;toluene
CID 145106448
4-ethyl-2-(4-methylphenyl)-4H-3,1-benzoxazine
CID 23248284
tridec-1-ynylbenzene
CID 19991064

Frequently Asked Questions

What is the IUPAC name of 4-hept-1-ynyl-2-(4-methylphenyl)-3-phenyl-4H-quinazoline?
The IUPAC name of 4-hept-1-ynyl-2-(4-methylphenyl)-3-phenyl-4H-quinazoline (CID 72701311) is 4-hept-1-ynyl-2-(4-methylphenyl)-3-phenyl-4H-quinazoline.
What is the SMILES notation for 4-hept-1-ynyl-2-(4-methylphenyl)-3-phenyl-4H-quinazoline?
The canonical SMILES for 4-hept-1-ynyl-2-(4-methylphenyl)-3-phenyl-4H-quinazoline is CCCCCC#CC1c2ccccc2N=C(c2ccc(C)cc2)N1c1ccccc1.
What is the InChIKey of 4-hept-1-ynyl-2-(4-methylphenyl)-3-phenyl-4H-quinazoline?
The InChIKey is UJZLDXWGXZUGBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2/c1-3-4-5-6-10-17-27-25-15-11-12-16-26(25)29-28(23-20-18-22(2)19-21-23)30(27)24-13-8-7-9-14-24/h7-9,11-16,18-21,27H,3-6H2,1-2H3.
What are the key properties of 4-hept-1-ynyl-2-(4-methylphenyl)-3-phenyl-4H-quinazoline?
4-hept-1-ynyl-2-(4-methylphenyl)-3-phenyl-4H-quinazoline has a molecular weight of 392.55 g/mol, XLogP of 7.22, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hept-1-ynyl-2-(4-methylphenyl)-3-phenyl-4H-quinazoline is sourced from PubChem (CID 72701311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).