8-[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-methoxyquinazolin-6-yl]furan-2-yl]-N-hydroxyoctanamide

C34H34ClFN4O5 — CID 58172549

IUPAC8-[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-methoxyquinazolin-6-yl]furan-2-yl]-N-hydroxyoctanamide
SMILESCOc1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2cc1-c1ccc(CCCCCCCC(=O)NO)o1
InChIInChI=1S/C34H34ClFN4O5/c1-43-32-19-29-26(18-27(32)30-15-13-25(45-30)10-5-3-2-4-6-11-33(41)40-42)34(38-21-37-29)39-24-12-14-31(28(35)17-24)44-20-22-8-7-9-23(36)16-22/h7-9,12-19,21,42H,2-6,10-11,20H2,1H3,(H,40,41)(H,37,38,39)
InChIKeyUCKJRMSSNBMXBQ-UHFFFAOYSA-N
MW633.12 g/mol
LogP8.40
Rot. Bonds15

About 8-[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-methoxyquinazolin-6-yl]furan-2-yl]-N-hydroxyoctanamide

8-[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-methoxyquinazolin-6-yl]furan-2-yl]-N-hydroxyoctanamide (PubChem CID 58172549) has the molecular formula C34H34ClFN4O5 and a molecular weight of 633.12 g/mol. Its IUPAC name is 8-[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-methoxyquinazolin-6-yl]furan-2-yl]-N-hydroxyoctanamide.

Molecular Properties

Compound Name8-[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-methoxyquinazolin-6-yl]furan-2-yl]-N-hydroxyoctanamide
PubChem CID58172549
Molecular FormulaC34H34ClFN4O5
Molecular Weight633.12 g/mol
Exact Mass632.22
IUPAC Name8-[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-methoxyquinazolin-6-yl]furan-2-yl]-N-hydroxyoctanamide
SMILESCOc1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2cc1-c1ccc(CCCCCCCC(=O)NO)o1
InChIInChI=1S/C34H34ClFN4O5/c1-43-32-19-29-26(18-27(32)30-15-13-25(45-30)10-5-3-2-4-6-11-33(41)40-42)34(38-21-37-29)39-24-12-14-31(28(35)17-24)44-20-22-8-7-9-23(36)16-22/h7-9,12-19,21,42H,2-6,10-11,20H2,1H3,(H,40,41)(H,37,38,39)
InChIKeyUCKJRMSSNBMXBQ-UHFFFAOYSA-N
XLogP8.40
TPSA118.74 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.12
LogP ≤ 58.40
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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Related Compounds

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N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[1-(methylamino)-2-methylsulfonylethyl]furan-2-yl]quinazolin-4-amine
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N-(4-(3-fluorobenzyloxy)-3-chlorophenyl)-6-(5-((2-(isopropylsulfonyl)ethylamino)methyl)furan-2-yl)quinazolin-4-amine
CID 9873657
2-(((5-(4-(4-(3-Fluorobenzyloxy)-3-chlorophenylamino)quinazolin-6-yl)furan-2-yl)methyl)(2-(methylsulfonyl)ethyl)amino)acetonitrile
CID 9873849
N-(4-(3-fluorobenzyloxy)-3-chlorophenyl)-6-(5-((benzyl(2-(methylsulfonyl)ethyl)amino)methyl)furan-2-yl)quinazolin-4-amine
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CID 9960493
N-(4-(3-fluorobenzyloxy)-3-chlorophenyl)-6-(5-(((2-(methylsulfonyl)ethyl)(propyl)amino)methyl)furan-2-yl)quinazolin-4-amine
CID 9960734
7-(4-(3-Chloro-4-(3-fluorobenzyloxy)phenylamino)-7-methoxyquinazolin-6-yloxy)-N-hydroxyheptanamide
CID 24945689
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CID 42596953

Frequently Asked Questions

What is the IUPAC name of 8-[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-methoxyquinazolin-6-yl]furan-2-yl]-N-hydroxyoctanamide?
The IUPAC name of 8-[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-methoxyquinazolin-6-yl]furan-2-yl]-N-hydroxyoctanamide (CID 58172549) is 8-[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-methoxyquinazolin-6-yl]furan-2-yl]-N-hydroxyoctanamide.
What is the SMILES notation for 8-[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-methoxyquinazolin-6-yl]furan-2-yl]-N-hydroxyoctanamide?
The canonical SMILES for 8-[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-methoxyquinazolin-6-yl]furan-2-yl]-N-hydroxyoctanamide is COc1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2cc1-c1ccc(CCCCCCCC(=O)NO)o1.
What is the InChIKey of 8-[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-methoxyquinazolin-6-yl]furan-2-yl]-N-hydroxyoctanamide?
The InChIKey is UCKJRMSSNBMXBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34ClFN4O5/c1-43-32-19-29-26(18-27(32)30-15-13-25(45-30)10-5-3-2-4-6-11-33(41)40-42)34(38-21-37-29)39-24-12-14-31(28(35)17-24)44-20-22-8-7-9-23(36)16-22/h7-9,12-19,21,42H,2-6,10-11,20H2,1H3,(H,40,41)(H,37,38,39).
What are the key properties of 8-[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-methoxyquinazolin-6-yl]furan-2-yl]-N-hydroxyoctanamide?
8-[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-methoxyquinazolin-6-yl]furan-2-yl]-N-hydroxyoctanamide has a molecular weight of 633.12 g/mol, XLogP of 8.40, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-methoxyquinazolin-6-yl]furan-2-yl]-N-hydroxyoctanamide is sourced from PubChem (CID 58172549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).