naphthalen-2-yl-[4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-yl]methanone

C31H24N2O2 — CID 59391639

IUPACnaphthalen-2-yl-[4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-yl]methanone
SMILESC#CCOc1ccc2nc(C(=O)c3ccc4ccccc4c3)nc(-c3ccc(C(C)C)cc3)c2c1
InChIInChI=1S/C31H24N2O2/c1-4-17-35-26-15-16-28-27(19-26)29(23-12-9-21(10-13-23)20(2)3)33-31(32-28)30(34)25-14-11-22-7-5-6-8-24(22)18-25/h1,5-16,18-20H,17H2,2-3H3
InChIKeyCWVDMEDZSLJQRF-UHFFFAOYSA-N
MW456.55 g/mol
LogP6.82
Rot. Bonds6

About naphthalen-2-yl-[4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-yl]methanone

naphthalen-2-yl-[4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-yl]methanone (PubChem CID 59391639) has the molecular formula C31H24N2O2 and a molecular weight of 456.55 g/mol. Its IUPAC name is naphthalen-2-yl-[4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-yl]methanone.

Molecular Properties

Compound Namenaphthalen-2-yl-[4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-yl]methanone
PubChem CID59391639
Molecular FormulaC31H24N2O2
Molecular Weight456.55 g/mol
Exact Mass456.18
IUPAC Namenaphthalen-2-yl-[4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-yl]methanone
SMILESC#CCOc1ccc2nc(C(=O)c3ccc4ccccc4c3)nc(-c3ccc(C(C)C)cc3)c2c1
InChIInChI=1S/C31H24N2O2/c1-4-17-35-26-15-16-28-27(19-26)29(23-12-9-21(10-13-23)20(2)3)33-31(32-28)30(34)25-14-11-22-7-5-6-8-24(22)18-25/h1,5-16,18-20H,17H2,2-3H3
InChIKeyCWVDMEDZSLJQRF-UHFFFAOYSA-N
XLogP6.82
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.55
LogP ≤ 56.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of naphthalen-2-yl-[4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-yl]methanone?
The IUPAC name of naphthalen-2-yl-[4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-yl]methanone (CID 59391639) is naphthalen-2-yl-[4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-yl]methanone.
What is the SMILES notation for naphthalen-2-yl-[4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-yl]methanone?
The canonical SMILES for naphthalen-2-yl-[4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-yl]methanone is C#CCOc1ccc2nc(C(=O)c3ccc4ccccc4c3)nc(-c3ccc(C(C)C)cc3)c2c1.
What is the InChIKey of naphthalen-2-yl-[4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-yl]methanone?
The InChIKey is CWVDMEDZSLJQRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24N2O2/c1-4-17-35-26-15-16-28-27(19-26)29(23-12-9-21(10-13-23)20(2)3)33-31(32-28)30(34)25-14-11-22-7-5-6-8-24(22)18-25/h1,5-16,18-20H,17H2,2-3H3.
What are the key properties of naphthalen-2-yl-[4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-yl]methanone?
naphthalen-2-yl-[4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-yl]methanone has a molecular weight of 456.55 g/mol, XLogP of 6.82, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalen-2-yl-[4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-yl]methanone is sourced from PubChem (CID 59391639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).