ethyl 2-(4,4-diphenyl-1H-quinazolin-2-yl)-3-hydroxyoct-2-enoate

C30H32N2O3 — CID 135929965

IUPACethyl 2-(4,4-diphenyl-1H-quinazolin-2-yl)-3-hydroxyoct-2-enoate
SMILESCCCCCC(O)=C(C(=O)OCC)C1=NC(c2ccccc2)(c2ccccc2)c2ccccc2N1
InChIInChI=1S/C30H32N2O3/c1-3-5-8-21-26(33)27(29(34)35-4-2)28-31-25-20-14-13-19-24(25)30(32-28,22-15-9-6-10-16-22)23-17-11-7-12-18-23/h6-7,9-20,33H,3-5,8,21H2,1-2H3,(H,31,32)
InChIKeyQVJMLHRKWWRWNH-UHFFFAOYSA-N
MW468.60 g/mol
LogP6.76
Rot. Bonds9

About ethyl 2-(4,4-diphenyl-1H-quinazolin-2-yl)-3-hydroxyoct-2-enoate

ethyl 2-(4,4-diphenyl-1H-quinazolin-2-yl)-3-hydroxyoct-2-enoate (PubChem CID 135929965) has the molecular formula C30H32N2O3 and a molecular weight of 468.60 g/mol. Its IUPAC name is ethyl 2-(4,4-diphenyl-1H-quinazolin-2-yl)-3-hydroxyoct-2-enoate.

Molecular Properties

Compound Nameethyl 2-(4,4-diphenyl-1H-quinazolin-2-yl)-3-hydroxyoct-2-enoate
PubChem CID135929965
Molecular FormulaC30H32N2O3
Molecular Weight468.60 g/mol
Exact Mass468.24
IUPAC Nameethyl 2-(4,4-diphenyl-1H-quinazolin-2-yl)-3-hydroxyoct-2-enoate
SMILESCCCCCC(O)=C(C(=O)OCC)C1=NC(c2ccccc2)(c2ccccc2)c2ccccc2N1
InChIInChI=1S/C30H32N2O3/c1-3-5-8-21-26(33)27(29(34)35-4-2)28-31-25-20-14-13-19-24(25)30(32-28,22-15-9-6-10-16-22)23-17-11-7-12-18-23/h6-7,9-20,33H,3-5,8,21H2,1-2H3,(H,31,32)
InChIKeyQVJMLHRKWWRWNH-UHFFFAOYSA-N
XLogP6.76
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.60
LogP ≤ 56.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4,4-diphenyl-1H-quinazolin-2-yl)-3-hydroxyoct-2-enoate?
The IUPAC name of ethyl 2-(4,4-diphenyl-1H-quinazolin-2-yl)-3-hydroxyoct-2-enoate (CID 135929965) is ethyl 2-(4,4-diphenyl-1H-quinazolin-2-yl)-3-hydroxyoct-2-enoate.
What is the SMILES notation for ethyl 2-(4,4-diphenyl-1H-quinazolin-2-yl)-3-hydroxyoct-2-enoate?
The canonical SMILES for ethyl 2-(4,4-diphenyl-1H-quinazolin-2-yl)-3-hydroxyoct-2-enoate is CCCCCC(O)=C(C(=O)OCC)C1=NC(c2ccccc2)(c2ccccc2)c2ccccc2N1.
What is the InChIKey of ethyl 2-(4,4-diphenyl-1H-quinazolin-2-yl)-3-hydroxyoct-2-enoate?
The InChIKey is QVJMLHRKWWRWNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N2O3/c1-3-5-8-21-26(33)27(29(34)35-4-2)28-31-25-20-14-13-19-24(25)30(32-28,22-15-9-6-10-16-22)23-17-11-7-12-18-23/h6-7,9-20,33H,3-5,8,21H2,1-2H3,(H,31,32).
What are the key properties of ethyl 2-(4,4-diphenyl-1H-quinazolin-2-yl)-3-hydroxyoct-2-enoate?
ethyl 2-(4,4-diphenyl-1H-quinazolin-2-yl)-3-hydroxyoct-2-enoate has a molecular weight of 468.60 g/mol, XLogP of 6.76, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4,4-diphenyl-1H-quinazolin-2-yl)-3-hydroxyoct-2-enoate is sourced from PubChem (CID 135929965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).