1-[4-(3-chloro-4-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]-7-hydroxyheptane-2,6-dione

C24H25ClFN3O5 — CID 58172613

IUPAC1-[4-(3-chloro-4-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]-7-hydroxyheptane-2,6-dione
SMILESCOCCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1CC(=O)CCCC(=O)CO
InChIInChI=1S/C24H25ClFN3O5/c1-33-7-8-34-23-12-22-19(10-15(23)9-17(31)3-2-4-18(32)13-30)24(28-14-27-22)29-16-5-6-21(26)20(25)11-16/h5-6,10-12,14,30H,2-4,7-9,13H2,1H3,(H,27,28,29)
InChIKeyNZDMIIIWHSYBFQ-UHFFFAOYSA-N
MW489.93 g/mol
LogP4.03
Rot. Bonds13

About 1-[4-(3-chloro-4-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]-7-hydroxyheptane-2,6-dione

1-[4-(3-chloro-4-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]-7-hydroxyheptane-2,6-dione (PubChem CID 58172613) has the molecular formula C24H25ClFN3O5 and a molecular weight of 489.93 g/mol. Its IUPAC name is 1-[4-(3-chloro-4-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]-7-hydroxyheptane-2,6-dione.

Molecular Properties

Compound Name1-[4-(3-chloro-4-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]-7-hydroxyheptane-2,6-dione
PubChem CID58172613
Molecular FormulaC24H25ClFN3O5
Molecular Weight489.93 g/mol
Exact Mass489.15
IUPAC Name1-[4-(3-chloro-4-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]-7-hydroxyheptane-2,6-dione
SMILESCOCCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1CC(=O)CCCC(=O)CO
InChIInChI=1S/C24H25ClFN3O5/c1-33-7-8-34-23-12-22-19(10-15(23)9-17(31)3-2-4-18(32)13-30)24(28-14-27-22)29-16-5-6-21(26)20(25)11-16/h5-6,10-12,14,30H,2-4,7-9,13H2,1H3,(H,27,28,29)
InChIKeyNZDMIIIWHSYBFQ-UHFFFAOYSA-N
XLogP4.03
TPSA110.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.93
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-chloro-4-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]-7-hydroxyheptane-2,6-dione?
The IUPAC name of 1-[4-(3-chloro-4-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]-7-hydroxyheptane-2,6-dione (CID 58172613) is 1-[4-(3-chloro-4-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]-7-hydroxyheptane-2,6-dione.
What is the SMILES notation for 1-[4-(3-chloro-4-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]-7-hydroxyheptane-2,6-dione?
The canonical SMILES for 1-[4-(3-chloro-4-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]-7-hydroxyheptane-2,6-dione is COCCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1CC(=O)CCCC(=O)CO.
What is the InChIKey of 1-[4-(3-chloro-4-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]-7-hydroxyheptane-2,6-dione?
The InChIKey is NZDMIIIWHSYBFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClFN3O5/c1-33-7-8-34-23-12-22-19(10-15(23)9-17(31)3-2-4-18(32)13-30)24(28-14-27-22)29-16-5-6-21(26)20(25)11-16/h5-6,10-12,14,30H,2-4,7-9,13H2,1H3,(H,27,28,29).
What are the key properties of 1-[4-(3-chloro-4-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]-7-hydroxyheptane-2,6-dione?
1-[4-(3-chloro-4-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]-7-hydroxyheptane-2,6-dione has a molecular weight of 489.93 g/mol, XLogP of 4.03, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-chloro-4-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]-7-hydroxyheptane-2,6-dione is sourced from PubChem (CID 58172613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).