ethyl 2-[(7,9-difluoro-2,2,4-trimethyl-1,5-dihydrochromeno[3,4-f]quinolin-5-yl)methyl]prop-2-enoate

C25H25F2NO3 — CID 91283504

About ethyl 2-[(7,9-difluoro-2,2,4-trimethyl-1,5-dihydrochromeno[3,4-f]quinolin-5-yl)methyl]prop-2-enoate

ethyl 2-[(7,9-difluoro-2,2,4-trimethyl-1,5-dihydrochromeno[3,4-f]quinolin-5-yl)methyl]prop-2-enoate (PubChem CID 91283504) has the molecular formula C25H25F2NO3 and a molecular weight of 425.48 g/mol. Its IUPAC name is ethyl 2-[(7,9-difluoro-2,2,4-trimethyl-1,5-dihydrochromeno[3,4-f]quinolin-5-yl)methyl]prop-2-enoate.

Molecular Properties

• Compound Name: ethyl 2-[(7,9-difluoro-2,2,4-trimethyl-1,5-dihydrochromeno[3,4-f]quinolin-5-yl)methyl]prop-2-enoate
• PubChem CID: 91283504
• Molecular Formula: C25H25F2NO3
• Molecular Weight: 425.48 g/mol
• Exact Mass: 425.18
• IUPAC Name: ethyl 2-[(7,9-difluoro-2,2,4-trimethyl-1,5-dihydrochromeno[3,4-f]quinolin-5-yl)methyl]prop-2-enoate
• SMILES: C=C(CC1Oc2c(F)cc(F)cc2-c2ccc3c(c21)C(C)=CC(C)(C)N3)C(=O)OCC
• InChI: InChI=1S/C25H25F2NO3/c1-6-30-24(29)13(2)9-20-22-16(17-10-15(26)11-18(27)23(17)31-20)7-8-19-21(22)14(3)12-25(4,5)28-19/h7-8,10-12,20,28H,2,6,9H2,1,3-5H3
• InChIKey: UQDBTWBHYRFUHS-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 47.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	425.48
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(7,9-difluoro-2,2,4-trimethyl-1,5-dihydrochromeno[3,4-f]quinolin-5-yl)methyl]prop-2-enoate?

The IUPAC name of ethyl 2-[(7,9-difluoro-2,2,4-trimethyl-1,5-dihydrochromeno[3,4-f]quinolin-5-yl)methyl]prop-2-enoate (CID 91283504) is ethyl 2-[(7,9-difluoro-2,2,4-trimethyl-1,5-dihydrochromeno[3,4-f]quinolin-5-yl)methyl]prop-2-enoate.

What is the SMILES notation for ethyl 2-[(7,9-difluoro-2,2,4-trimethyl-1,5-dihydrochromeno[3,4-f]quinolin-5-yl)methyl]prop-2-enoate?

The canonical SMILES for ethyl 2-[(7,9-difluoro-2,2,4-trimethyl-1,5-dihydrochromeno[3,4-f]quinolin-5-yl)methyl]prop-2-enoate is C=C(CC1Oc2c(F)cc(F)cc2-c2ccc3c(c21)C(C)=CC(C)(C)N3)C(=O)OCC.

What is the InChIKey of ethyl 2-[(7,9-difluoro-2,2,4-trimethyl-1,5-dihydrochromeno[3,4-f]quinolin-5-yl)methyl]prop-2-enoate?

The InChIKey is UQDBTWBHYRFUHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F2NO3/c1-6-30-24(29)13(2)9-20-22-16(17-10-15(26)11-18(27)23(17)31-20)7-8-19-21(22)14(3)12-25(4,5)28-19/h7-8,10-12,20,28H,2,6,9H2,1,3-5H3.

What are the key properties of ethyl 2-[(7,9-difluoro-2,2,4-trimethyl-1,5-dihydrochromeno[3,4-f]quinolin-5-yl)methyl]prop-2-enoate?

ethyl 2-[(7,9-difluoro-2,2,4-trimethyl-1,5-dihydrochromeno[3,4-f]quinolin-5-yl)methyl]prop-2-enoate has a molecular weight of 425.48 g/mol, XLogP of 6.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(7,9-difluoro-2,2,4-trimethyl-1,5-dihydrochromeno[3,4-f]quinolin-5-yl)methyl]prop-2-enoate is sourced from PubChem (CID 91283504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).