7-[4-(3-chloro-4-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]-N-hydroxy-6-oxoheptanamide

C24H26ClFN4O5 — CID 58172577

IUPAC7-[4-(3-chloro-4-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]-N-hydroxy-6-oxoheptanamide
SMILESCOCCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1CC(=O)CCCCC(=O)NO
InChIInChI=1S/C24H26ClFN4O5/c1-34-8-9-35-22-13-21-18(11-15(22)10-17(31)4-2-3-5-23(32)30-33)24(28-14-27-21)29-16-6-7-20(26)19(25)12-16/h6-7,11-14,33H,2-5,8-10H2,1H3,(H,30,32)(H,27,28,29)
InChIKeySNXNJINJQXALCQ-UHFFFAOYSA-N
MW504.95 g/mol
LogP4.37
Rot. Bonds13

About 7-[4-(3-chloro-4-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]-N-hydroxy-6-oxoheptanamide

7-[4-(3-chloro-4-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]-N-hydroxy-6-oxoheptanamide (PubChem CID 58172577) has the molecular formula C24H26ClFN4O5 and a molecular weight of 504.95 g/mol. Its IUPAC name is 7-[4-(3-chloro-4-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]-N-hydroxy-6-oxoheptanamide.

Molecular Properties

Compound Name7-[4-(3-chloro-4-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]-N-hydroxy-6-oxoheptanamide
PubChem CID58172577
Molecular FormulaC24H26ClFN4O5
Molecular Weight504.95 g/mol
Exact Mass504.16
IUPAC Name7-[4-(3-chloro-4-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]-N-hydroxy-6-oxoheptanamide
SMILESCOCCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1CC(=O)CCCCC(=O)NO
InChIInChI=1S/C24H26ClFN4O5/c1-34-8-9-35-22-13-21-18(11-15(22)10-17(31)4-2-3-5-23(32)30-33)24(28-14-27-21)29-16-6-7-20(26)19(25)12-16/h6-7,11-14,33H,2-5,8-10H2,1H3,(H,30,32)(H,27,28,29)
InChIKeySNXNJINJQXALCQ-UHFFFAOYSA-N
XLogP4.37
TPSA122.67 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.95
LogP ≤ 54.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[4-(3-chloro-4-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]-N-hydroxy-6-oxoheptanamide?
The IUPAC name of 7-[4-(3-chloro-4-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]-N-hydroxy-6-oxoheptanamide (CID 58172577) is 7-[4-(3-chloro-4-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]-N-hydroxy-6-oxoheptanamide.
What is the SMILES notation for 7-[4-(3-chloro-4-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]-N-hydroxy-6-oxoheptanamide?
The canonical SMILES for 7-[4-(3-chloro-4-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]-N-hydroxy-6-oxoheptanamide is COCCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1CC(=O)CCCCC(=O)NO.
What is the InChIKey of 7-[4-(3-chloro-4-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]-N-hydroxy-6-oxoheptanamide?
The InChIKey is SNXNJINJQXALCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClFN4O5/c1-34-8-9-35-22-13-21-18(11-15(22)10-17(31)4-2-3-5-23(32)30-33)24(28-14-27-21)29-16-6-7-20(26)19(25)12-16/h6-7,11-14,33H,2-5,8-10H2,1H3,(H,30,32)(H,27,28,29).
What are the key properties of 7-[4-(3-chloro-4-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]-N-hydroxy-6-oxoheptanamide?
7-[4-(3-chloro-4-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]-N-hydroxy-6-oxoheptanamide has a molecular weight of 504.95 g/mol, XLogP of 4.37, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(3-chloro-4-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]-N-hydroxy-6-oxoheptanamide is sourced from PubChem (CID 58172577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).