9-[4-(3-chloro-4-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]-N-hydroxy-8-oxononanamide

C26H30ClFN4O5 — CID 58172567

IUPAC9-[4-(3-chloro-4-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]-N-hydroxy-8-oxononanamide
SMILESCOCCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1CC(=O)CCCCCCC(=O)NO
InChIInChI=1S/C26H30ClFN4O5/c1-36-10-11-37-24-15-23-20(26(30-16-29-23)31-18-8-9-22(28)21(27)14-18)13-17(24)12-19(33)6-4-2-3-5-7-25(34)32-35/h8-9,13-16,35H,2-7,10-12H2,1H3,(H,32,34)(H,29,30,31)
InChIKeyKGVOQWYJPNQSME-UHFFFAOYSA-N
MW533.00 g/mol
LogP5.15
Rot. Bonds15

About 9-[4-(3-chloro-4-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]-N-hydroxy-8-oxononanamide

9-[4-(3-chloro-4-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]-N-hydroxy-8-oxononanamide (PubChem CID 58172567) has the molecular formula C26H30ClFN4O5 and a molecular weight of 533.00 g/mol. Its IUPAC name is 9-[4-(3-chloro-4-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]-N-hydroxy-8-oxononanamide.

Molecular Properties

Compound Name9-[4-(3-chloro-4-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]-N-hydroxy-8-oxononanamide
PubChem CID58172567
Molecular FormulaC26H30ClFN4O5
Molecular Weight533.00 g/mol
Exact Mass532.19
IUPAC Name9-[4-(3-chloro-4-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]-N-hydroxy-8-oxononanamide
SMILESCOCCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1CC(=O)CCCCCCC(=O)NO
InChIInChI=1S/C26H30ClFN4O5/c1-36-10-11-37-24-15-23-20(26(30-16-29-23)31-18-8-9-22(28)21(27)14-18)13-17(24)12-19(33)6-4-2-3-5-7-25(34)32-35/h8-9,13-16,35H,2-7,10-12H2,1H3,(H,32,34)(H,29,30,31)
InChIKeyKGVOQWYJPNQSME-UHFFFAOYSA-N
XLogP5.15
TPSA122.67 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.00
LogP ≤ 55.15
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 9-[4-(3-chloro-4-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]-N-hydroxy-8-oxononanamide?
The IUPAC name of 9-[4-(3-chloro-4-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]-N-hydroxy-8-oxononanamide (CID 58172567) is 9-[4-(3-chloro-4-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]-N-hydroxy-8-oxononanamide.
What is the SMILES notation for 9-[4-(3-chloro-4-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]-N-hydroxy-8-oxononanamide?
The canonical SMILES for 9-[4-(3-chloro-4-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]-N-hydroxy-8-oxononanamide is COCCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1CC(=O)CCCCCCC(=O)NO.
What is the InChIKey of 9-[4-(3-chloro-4-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]-N-hydroxy-8-oxononanamide?
The InChIKey is KGVOQWYJPNQSME-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClFN4O5/c1-36-10-11-37-24-15-23-20(26(30-16-29-23)31-18-8-9-22(28)21(27)14-18)13-17(24)12-19(33)6-4-2-3-5-7-25(34)32-35/h8-9,13-16,35H,2-7,10-12H2,1H3,(H,32,34)(H,29,30,31).
What are the key properties of 9-[4-(3-chloro-4-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]-N-hydroxy-8-oxononanamide?
9-[4-(3-chloro-4-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]-N-hydroxy-8-oxononanamide has a molecular weight of 533.00 g/mol, XLogP of 5.15, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-(3-chloro-4-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]-N-hydroxy-8-oxononanamide is sourced from PubChem (CID 58172567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).