pentadecyl 4-[4-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]piperazin-1-yl]-4-oxobutanoate

C41H59ClFN5O5 — CID 118714954

IUPACpentadecyl 4-[4-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]piperazin-1-yl]-4-oxobutanoate
SMILESCCCCCCCCCCCCCCCOC(=O)CCC(=O)N1CCN(CCCOc2cc3c(Nc4ccc(F)c(Cl)c4)ncnc3cc2OC)CC1
InChIInChI=1S/C41H59ClFN5O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-26-53-40(50)20-19-39(49)48-24-22-47(23-25-48)21-16-27-52-38-29-33-36(30-37(38)51-2)44-31-45-41(33)46-32-17-18-35(43)34(42)28-32/h17-18,28-31H,3-16,19-27H2,1-2H3,(H,44,45,46)
InChIKeyIVBXHBXKVIRNQQ-UHFFFAOYSA-N
MW756.40 g/mol
LogP9.50
Rot. Bonds25

About pentadecyl 4-[4-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]piperazin-1-yl]-4-oxobutanoate

pentadecyl 4-[4-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]piperazin-1-yl]-4-oxobutanoate (PubChem CID 118714954) has the molecular formula C41H59ClFN5O5 and a molecular weight of 756.40 g/mol. Its IUPAC name is pentadecyl 4-[4-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]piperazin-1-yl]-4-oxobutanoate.

Molecular Properties

Compound Namepentadecyl 4-[4-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]piperazin-1-yl]-4-oxobutanoate
PubChem CID118714954
Molecular FormulaC41H59ClFN5O5
Molecular Weight756.40 g/mol
Exact Mass755.42
IUPAC Namepentadecyl 4-[4-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]piperazin-1-yl]-4-oxobutanoate
SMILESCCCCCCCCCCCCCCCOC(=O)CCC(=O)N1CCN(CCCOc2cc3c(Nc4ccc(F)c(Cl)c4)ncnc3cc2OC)CC1
InChIInChI=1S/C41H59ClFN5O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-26-53-40(50)20-19-39(49)48-24-22-47(23-25-48)21-16-27-52-38-29-33-36(30-37(38)51-2)44-31-45-41(33)46-32-17-18-35(43)34(42)28-32/h17-18,28-31H,3-16,19-27H2,1-2H3,(H,44,45,46)
InChIKeyIVBXHBXKVIRNQQ-UHFFFAOYSA-N
XLogP9.50
TPSA106.12 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds25
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.40
LogP ≤ 59.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze pentadecyl 4-[4-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]piperazin-1-yl]-4-oxobutanoate with MolForge

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Related Compounds

N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine
CID 19077516
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(6-morpholin-4-ylhexoxy)quinazolin-4-amine
CID 141320482
butanoic acid;N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine
CID 71584867
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[3-(4-propan-2-ylpiperazin-1-yl)propoxy]quinazolin-4-amine
CID 167060447
ethyl 7-[4-(3-chloro-4-fluoroanilino)-6-(2-methoxyethoxy)quinazolin-7-yl]oxyheptanoate
CID 69009484
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine;2-hydroxyacetic acid
CID 175377162
7-[4-(3-chloro-4-fluoroanilino)-6-methoxyquinazolin-7-yl]oxy-1-hydroxyheptan-2-one
CID 58172592
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[3-(3-methoxypyrrolidin-1-yl)propoxy]quinazolin-4-amine
CID 25132295
7-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-1-(oxiran-2-yl)heptan-1-one
CID 42597705
4-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]-1,4-oxazepan-7-one
CID 123993627
1-[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-4-hydroxybutan-1-one
CID 58294920
4-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]morpholin-2-one
CID 118714999

Frequently Asked Questions

What is the IUPAC name of pentadecyl 4-[4-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]piperazin-1-yl]-4-oxobutanoate?
The IUPAC name of pentadecyl 4-[4-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]piperazin-1-yl]-4-oxobutanoate (CID 118714954) is pentadecyl 4-[4-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]piperazin-1-yl]-4-oxobutanoate.
What is the SMILES notation for pentadecyl 4-[4-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]piperazin-1-yl]-4-oxobutanoate?
The canonical SMILES for pentadecyl 4-[4-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]piperazin-1-yl]-4-oxobutanoate is CCCCCCCCCCCCCCCOC(=O)CCC(=O)N1CCN(CCCOc2cc3c(Nc4ccc(F)c(Cl)c4)ncnc3cc2OC)CC1.
What is the InChIKey of pentadecyl 4-[4-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]piperazin-1-yl]-4-oxobutanoate?
The InChIKey is IVBXHBXKVIRNQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H59ClFN5O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-26-53-40(50)20-19-39(49)48-24-22-47(23-25-48)21-16-27-52-38-29-33-36(30-37(38)51-2)44-31-45-41(33)46-32-17-18-35(43)34(42)28-32/h17-18,28-31H,3-16,19-27H2,1-2H3,(H,44,45,46).
What are the key properties of pentadecyl 4-[4-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]piperazin-1-yl]-4-oxobutanoate?
pentadecyl 4-[4-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]piperazin-1-yl]-4-oxobutanoate has a molecular weight of 756.40 g/mol, XLogP of 9.50, 25 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for pentadecyl 4-[4-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]piperazin-1-yl]-4-oxobutanoate is sourced from PubChem (CID 118714954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).