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

C24H28ClFN3O6P — CID 159161370

IUPAC1-[4-(3-chloro-4-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]-3-diethoxyphosphorylpropan-2-one
SMILESCCOP(=O)(CC(=O)Cc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCOC)OCC
InChIInChI=1S/C24H28ClFN3O6P/c1-4-34-36(31,35-5-2)14-18(30)10-16-11-19-22(13-23(16)33-9-8-32-3)27-15-28-24(19)29-17-6-7-21(26)20(25)12-17/h6-7,11-13,15H,4-5,8-10,14H2,1-3H3,(H,27,28,29)
InChIKeyCYHAXYAQWXVYCA-UHFFFAOYSA-N
MW539.93 g/mol
LogP5.57
Rot. Bonds14

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

1-[4-(3-chloro-4-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]-3-diethoxyphosphorylpropan-2-one (PubChem CID 159161370) has the molecular formula C24H28ClFN3O6P and a molecular weight of 539.93 g/mol. Its IUPAC name is 1-[4-(3-chloro-4-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]-3-diethoxyphosphorylpropan-2-one.

Molecular Properties

Compound Name1-[4-(3-chloro-4-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]-3-diethoxyphosphorylpropan-2-one
PubChem CID159161370
Molecular FormulaC24H28ClFN3O6P
Molecular Weight539.93 g/mol
Exact Mass539.14
IUPAC Name1-[4-(3-chloro-4-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]-3-diethoxyphosphorylpropan-2-one
SMILESCCOP(=O)(CC(=O)Cc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCOC)OCC
InChIInChI=1S/C24H28ClFN3O6P/c1-4-34-36(31,35-5-2)14-18(30)10-16-11-19-22(13-23(16)33-9-8-32-3)27-15-28-24(19)29-17-6-7-21(26)20(25)12-17/h6-7,11-13,15H,4-5,8-10,14H2,1-3H3,(H,27,28,29)
InChIKeyCYHAXYAQWXVYCA-UHFFFAOYSA-N
XLogP5.57
TPSA108.87 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.93
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-3-diethoxyphosphorylpropan-2-one
CID 159362199
ethyl 7-[4-(3-chloro-4-fluoroanilino)-6-(2-methoxyethoxy)quinazolin-7-yl]oxyheptanoate
CID 69009484
N-[4-(3-chloro-4-fluoroanilino)-7-(3-oxabicyclo[3.1.0]hexan-6-ylmethoxy)quinazolin-6-yl]-2-diethoxyphosphorylacetamide
CID 90326917
(Z)-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-(2-methoxyethoxy)quinazolin-6-yl]-3-fluoropent-3-en-2-one;(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-(2-methoxyethoxy)quinazolin-6-yl]-3-fluoropent-3-en-2-one
CID 160724845
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-propoxyquinazolin-4-amine
CID 59772897
(E)-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]hex-3-en-2-one
CID 157375772
2-[2-[[3-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-2-oxopropyl]amino]-2-oxoethyl]sulfanylacetic acid
CID 158458918
9-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-N-hydroxy-8-oxononanamide
CID 58172578
4-N-(3-chloro-4-fluorophenyl)-7-(3-methoxypropoxy)quinazoline-4,6-diamine
CID 118900258
1-[4-[4-(3-chloro-4-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxypiperidin-1-yl]-2-ethoxyethanone
CID 142785443
N-(4-chlorophenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine
CID 139073723
7-[4-(3-chloro-4-fluoroanilino)-6-methoxyquinazolin-7-yl]oxy-1-hydroxyheptan-2-one
CID 58172592

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-chloro-4-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]-3-diethoxyphosphorylpropan-2-one?
The IUPAC name of 1-[4-(3-chloro-4-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]-3-diethoxyphosphorylpropan-2-one (CID 159161370) is 1-[4-(3-chloro-4-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]-3-diethoxyphosphorylpropan-2-one.
What is the SMILES notation for 1-[4-(3-chloro-4-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]-3-diethoxyphosphorylpropan-2-one?
The canonical SMILES for 1-[4-(3-chloro-4-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]-3-diethoxyphosphorylpropan-2-one is CCOP(=O)(CC(=O)Cc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCOC)OCC.
What is the InChIKey of 1-[4-(3-chloro-4-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]-3-diethoxyphosphorylpropan-2-one?
The InChIKey is CYHAXYAQWXVYCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClFN3O6P/c1-4-34-36(31,35-5-2)14-18(30)10-16-11-19-22(13-23(16)33-9-8-32-3)27-15-28-24(19)29-17-6-7-21(26)20(25)12-17/h6-7,11-13,15H,4-5,8-10,14H2,1-3H3,(H,27,28,29).
What are the key properties of 1-[4-(3-chloro-4-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]-3-diethoxyphosphorylpropan-2-one?
1-[4-(3-chloro-4-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]-3-diethoxyphosphorylpropan-2-one has a molecular weight of 539.93 g/mol, XLogP of 5.57, 14 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-(2-methoxyethoxy)quinazolin-6-yl]-3-diethoxyphosphorylpropan-2-one is sourced from PubChem (CID 159161370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).