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

C23H26ClFN3O5P — CID 159362199

IUPAC1-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-3-diethoxyphosphorylpropan-2-one
SMILESCCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1CC(=O)CP(=O)(OCC)OCC
InChIInChI=1S/C23H26ClFN3O5P/c1-4-31-22-12-21-18(10-15(22)9-17(29)13-34(30,32-5-2)33-6-3)23(27-14-26-21)28-16-7-8-20(25)19(24)11-16/h7-8,10-12,14H,4-6,9,13H2,1-3H3,(H,26,27,28)
InChIKeyWYFFAILDSLDSHR-UHFFFAOYSA-N
MW509.90 g/mol
LogP5.94
Rot. Bonds12

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

1-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-3-diethoxyphosphorylpropan-2-one (PubChem CID 159362199) has the molecular formula C23H26ClFN3O5P and a molecular weight of 509.90 g/mol. Its IUPAC name is 1-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-3-diethoxyphosphorylpropan-2-one.

Molecular Properties

Compound Name1-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-3-diethoxyphosphorylpropan-2-one
PubChem CID159362199
Molecular FormulaC23H26ClFN3O5P
Molecular Weight509.90 g/mol
Exact Mass509.13
IUPAC Name1-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-3-diethoxyphosphorylpropan-2-one
SMILESCCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1CC(=O)CP(=O)(OCC)OCC
InChIInChI=1S/C23H26ClFN3O5P/c1-4-31-22-12-21-18(10-15(22)9-17(29)13-34(30,32-5-2)33-6-3)23(27-14-26-21)28-16-7-8-20(25)19(24)11-16/h7-8,10-12,14H,4-6,9,13H2,1-3H3,(H,26,27,28)
InChIKeyWYFFAILDSLDSHR-UHFFFAOYSA-N
XLogP5.94
TPSA99.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.90
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-3-diethoxyphosphorylpropan-2-one with MolForge

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

Launch Full Analysis

Related Compounds

1-[4-(3-chloro-4-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]-3-diethoxyphosphorylpropan-2-one
CID 159161370
2-[2-[[3-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-2-oxopropyl]amino]-2-oxoethyl]sulfanylacetic acid
CID 158458918
N-[4-(3-chloro-4-fluoroanilino)-7-(3-oxabicyclo[3.1.0]hexan-6-ylmethoxy)quinazolin-6-yl]-2-diethoxyphosphorylacetamide
CID 90326917
2-[4-[3-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-2-oxopropanoyl]piperazin-1-yl]acetic acid
CID 159257725
(E)-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]hex-3-en-2-one
CID 157375772
(E)-5-[(4aR,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-1-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-3-fluoropent-3-en-2-one
CID 161091770
9-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-N-hydroxy-8-oxononanamide
CID 58172578
[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl] 2-pyridin-2-ylsulfanylacetate
CID 155542371
ethyl 7-[4-(3-chloro-4-fluoroanilino)-6-(2-methoxyethoxy)quinazolin-7-yl]oxyheptanoate
CID 69009484
[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl] trifluoromethanesulfonate;N-(3-chloro-4-fluorophenyl)-6-diethoxyphosphoryl-7-methoxyquinazolin-4-amine
CID 158048230
ethyl 2-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]oxyacetate
CID 66755921
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-propoxyquinazolin-4-amine
CID 59772897

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-3-diethoxyphosphorylpropan-2-one?
The IUPAC name of 1-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-3-diethoxyphosphorylpropan-2-one (CID 159362199) is 1-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-3-diethoxyphosphorylpropan-2-one.
What is the SMILES notation for 1-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-3-diethoxyphosphorylpropan-2-one?
The canonical SMILES for 1-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-3-diethoxyphosphorylpropan-2-one is CCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1CC(=O)CP(=O)(OCC)OCC.
What is the InChIKey of 1-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-3-diethoxyphosphorylpropan-2-one?
The InChIKey is WYFFAILDSLDSHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClFN3O5P/c1-4-31-22-12-21-18(10-15(22)9-17(29)13-34(30,32-5-2)33-6-3)23(27-14-26-21)28-16-7-8-20(25)19(24)11-16/h7-8,10-12,14H,4-6,9,13H2,1-3H3,(H,26,27,28).
What are the key properties of 1-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-3-diethoxyphosphorylpropan-2-one?
1-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-3-diethoxyphosphorylpropan-2-one has a molecular weight of 509.90 g/mol, XLogP of 5.94, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-3-diethoxyphosphorylpropan-2-one is sourced from PubChem (CID 159362199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).