1-[4-(3-chloro-4-fluoroanilino)-7-(oxolan-3-yloxy)quinazolin-6-yl]-3-diethoxyphosphorylpropan-2-one

C25H28ClFN3O6P — CID 58409481

IUPAC1-[4-(3-chloro-4-fluoroanilino)-7-(oxolan-3-yloxy)quinazolin-6-yl]-3-diethoxyphosphorylpropan-2-one
SMILESCCOP(=O)(CC(=O)Cc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC1CCOC1)OCC
InChIInChI=1S/C25H28ClFN3O6P/c1-3-34-37(32,35-4-2)14-18(31)9-16-10-20-23(12-24(16)36-19-7-8-33-13-19)28-15-29-25(20)30-17-5-6-22(27)21(26)11-17/h5-6,10-12,15,19H,3-4,7-9,13-14H2,1-2H3,(H,28,29,30)
InChIKeyWZLRMSNUCJNBAS-UHFFFAOYSA-N
MW551.94 g/mol
LogP5.71
Rot. Bonds12

About 1-[4-(3-chloro-4-fluoroanilino)-7-(oxolan-3-yloxy)quinazolin-6-yl]-3-diethoxyphosphorylpropan-2-one

1-[4-(3-chloro-4-fluoroanilino)-7-(oxolan-3-yloxy)quinazolin-6-yl]-3-diethoxyphosphorylpropan-2-one (PubChem CID 58409481) has the molecular formula C25H28ClFN3O6P and a molecular weight of 551.94 g/mol. Its IUPAC name is 1-[4-(3-chloro-4-fluoroanilino)-7-(oxolan-3-yloxy)quinazolin-6-yl]-3-diethoxyphosphorylpropan-2-one.

Molecular Properties

Compound Name1-[4-(3-chloro-4-fluoroanilino)-7-(oxolan-3-yloxy)quinazolin-6-yl]-3-diethoxyphosphorylpropan-2-one
PubChem CID58409481
Molecular FormulaC25H28ClFN3O6P
Molecular Weight551.94 g/mol
Exact Mass551.14
IUPAC Name1-[4-(3-chloro-4-fluoroanilino)-7-(oxolan-3-yloxy)quinazolin-6-yl]-3-diethoxyphosphorylpropan-2-one
SMILESCCOP(=O)(CC(=O)Cc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC1CCOC1)OCC
InChIInChI=1S/C25H28ClFN3O6P/c1-3-34-37(32,35-4-2)14-18(31)9-16-10-20-23(12-24(16)36-19-7-8-33-13-19)28-15-29-25(20)30-17-5-6-22(27)21(26)11-17/h5-6,10-12,15,19H,3-4,7-9,13-14H2,1-2H3,(H,28,29,30)
InChIKeyWZLRMSNUCJNBAS-UHFFFAOYSA-N
XLogP5.71
TPSA108.87 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.94
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-chloro-4-fluoroanilino)-7-(oxolan-3-yloxy)quinazolin-6-yl]-3-diethoxyphosphorylpropan-2-one?
The IUPAC name of 1-[4-(3-chloro-4-fluoroanilino)-7-(oxolan-3-yloxy)quinazolin-6-yl]-3-diethoxyphosphorylpropan-2-one (CID 58409481) is 1-[4-(3-chloro-4-fluoroanilino)-7-(oxolan-3-yloxy)quinazolin-6-yl]-3-diethoxyphosphorylpropan-2-one.
What is the SMILES notation for 1-[4-(3-chloro-4-fluoroanilino)-7-(oxolan-3-yloxy)quinazolin-6-yl]-3-diethoxyphosphorylpropan-2-one?
The canonical SMILES for 1-[4-(3-chloro-4-fluoroanilino)-7-(oxolan-3-yloxy)quinazolin-6-yl]-3-diethoxyphosphorylpropan-2-one is CCOP(=O)(CC(=O)Cc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC1CCOC1)OCC.
What is the InChIKey of 1-[4-(3-chloro-4-fluoroanilino)-7-(oxolan-3-yloxy)quinazolin-6-yl]-3-diethoxyphosphorylpropan-2-one?
The InChIKey is WZLRMSNUCJNBAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClFN3O6P/c1-3-34-37(32,35-4-2)14-18(31)9-16-10-20-23(12-24(16)36-19-7-8-33-13-19)28-15-29-25(20)30-17-5-6-22(27)21(26)11-17/h5-6,10-12,15,19H,3-4,7-9,13-14H2,1-2H3,(H,28,29,30).
What are the key properties of 1-[4-(3-chloro-4-fluoroanilino)-7-(oxolan-3-yloxy)quinazolin-6-yl]-3-diethoxyphosphorylpropan-2-one?
1-[4-(3-chloro-4-fluoroanilino)-7-(oxolan-3-yloxy)quinazolin-6-yl]-3-diethoxyphosphorylpropan-2-one has a molecular weight of 551.94 g/mol, XLogP of 5.71, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-chloro-4-fluoroanilino)-7-(oxolan-3-yloxy)quinazolin-6-yl]-3-diethoxyphosphorylpropan-2-one is sourced from PubChem (CID 58409481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).