[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]-3H-furan-2-ylidene]methyl methanesulfonate

C27H21ClFN3O5S — CID 87399388

About [5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]-3H-furan-2-ylidene]methyl methanesulfonate

[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]-3H-furan-2-ylidene]methyl methanesulfonate (PubChem CID 87399388) has the molecular formula C27H21ClFN3O5S and a molecular weight of 554.00 g/mol. Its IUPAC name is [5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]-3H-furan-2-ylidene]methyl methanesulfonate.

Molecular Properties

• Compound Name: [5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]-3H-furan-2-ylidene]methyl methanesulfonate
• PubChem CID: 87399388
• Molecular Formula: C27H21ClFN3O5S
• Molecular Weight: 554.00 g/mol
• Exact Mass: 553.09
• IUPAC Name: [5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]-3H-furan-2-ylidene]methyl methanesulfonate
• SMILES: CS(=O)(=O)OC=C1CC=C(c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)O1
• InChI: InChI=1S/C27H21ClFN3O5S/c1-38(33,34)36-15-21-7-10-25(37-21)18-5-8-24-22(12-18)27(31-16-30-24)32-20-6-9-26(23(28)13-20)35-14-17-3-2-4-19(29)11-17/h2-6,8-13,15-16H,7,14H2,1H3,(H,30,31,32)
• InChIKey: SIWZLDIPDJNTHQ-UHFFFAOYSA-N
• XLogP: 6.32
• TPSA: 99.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.00
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]-3H-furan-2-ylidene]methyl methanesulfonate?

The IUPAC name of [5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]-3H-furan-2-ylidene]methyl methanesulfonate (CID 87399388) is [5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]-3H-furan-2-ylidene]methyl methanesulfonate.

What is the SMILES notation for [5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]-3H-furan-2-ylidene]methyl methanesulfonate?

The canonical SMILES for [5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]-3H-furan-2-ylidene]methyl methanesulfonate is CS(=O)(=O)OC=C1CC=C(c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)O1.

What is the InChIKey of [5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]-3H-furan-2-ylidene]methyl methanesulfonate?

The InChIKey is SIWZLDIPDJNTHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClFN3O5S/c1-38(33,34)36-15-21-7-10-25(37-21)18-5-8-24-22(12-18)27(31-16-30-24)32-20-6-9-26(23(28)13-20)35-14-17-3-2-4-19(29)11-17/h2-6,8-13,15-16H,7,14H2,1H3,(H,30,31,32).

What are the key properties of [5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]-3H-furan-2-ylidene]methyl methanesulfonate?

[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]-3H-furan-2-ylidene]methyl methanesulfonate has a molecular weight of 554.00 g/mol, XLogP of 6.32, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]-3H-furan-2-ylidene]methyl methanesulfonate is sourced from PubChem (CID 87399388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).