methyl (Z)-3-cyclopropyl-3-[2-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-pyrano[2,3-b]pyridin-7-yl]prop-2-enoate

C28H26FNO4 — CID 90357473

About methyl (Z)-3-cyclopropyl-3-[2-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-pyrano[2,3-b]pyridin-7-yl]prop-2-enoate

methyl (Z)-3-cyclopropyl-3-[2-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-pyrano[2,3-b]pyridin-7-yl]prop-2-enoate (PubChem CID 90357473) has the molecular formula C28H26FNO4 and a molecular weight of 459.52 g/mol. Its IUPAC name is methyl (Z)-3-cyclopropyl-3-[2-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-pyrano[2,3-b]pyridin-7-yl]prop-2-enoate.

Molecular Properties

• Compound Name: methyl (Z)-3-cyclopropyl-3-[2-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-pyrano[2,3-b]pyridin-7-yl]prop-2-enoate
• PubChem CID: 90357473
• Molecular Formula: C28H26FNO4
• Molecular Weight: 459.52 g/mol
• Exact Mass: 459.18
• IUPAC Name: methyl (Z)-3-cyclopropyl-3-[2-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-pyrano[2,3-b]pyridin-7-yl]prop-2-enoate
• SMILES: COC(=O)/C=C(\c1ccc2c(n1)OC(c1ccc(-c3cc(OC)ccc3F)cc1)CC2)C1CC1
• InChI: InChI=1S/C28H26FNO4/c1-32-21-11-12-24(29)22(15-21)17-5-7-19(8-6-17)26-14-10-20-9-13-25(30-28(20)34-26)23(18-3-4-18)16-27(31)33-2/h5-9,11-13,15-16,18,26H,3-4,10,14H2,1-2H3/b23-16-
• InChIKey: DYZPDFMNDADOSA-KQWNVCNZSA-N
• XLogP: 5.93
• TPSA: 57.65 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.52
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-3-cyclopropyl-3-[2-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-pyrano[2,3-b]pyridin-7-yl]prop-2-enoate?

The IUPAC name of methyl (Z)-3-cyclopropyl-3-[2-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-pyrano[2,3-b]pyridin-7-yl]prop-2-enoate (CID 90357473) is methyl (Z)-3-cyclopropyl-3-[2-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-pyrano[2,3-b]pyridin-7-yl]prop-2-enoate.

What is the SMILES notation for methyl (Z)-3-cyclopropyl-3-[2-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-pyrano[2,3-b]pyridin-7-yl]prop-2-enoate?

The canonical SMILES for methyl (Z)-3-cyclopropyl-3-[2-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-pyrano[2,3-b]pyridin-7-yl]prop-2-enoate is COC(=O)/C=C(\c1ccc2c(n1)OC(c1ccc(-c3cc(OC)ccc3F)cc1)CC2)C1CC1.

What is the InChIKey of methyl (Z)-3-cyclopropyl-3-[2-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-pyrano[2,3-b]pyridin-7-yl]prop-2-enoate?

The InChIKey is DYZPDFMNDADOSA-KQWNVCNZSA-N. The full InChI is InChI=1S/C28H26FNO4/c1-32-21-11-12-24(29)22(15-21)17-5-7-19(8-6-17)26-14-10-20-9-13-25(30-28(20)34-26)23(18-3-4-18)16-27(31)33-2/h5-9,11-13,15-16,18,26H,3-4,10,14H2,1-2H3/b23-16-.

What are the key properties of methyl (Z)-3-cyclopropyl-3-[2-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-pyrano[2,3-b]pyridin-7-yl]prop-2-enoate?

methyl (Z)-3-cyclopropyl-3-[2-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-pyrano[2,3-b]pyridin-7-yl]prop-2-enoate has a molecular weight of 459.52 g/mol, XLogP of 5.93, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (Z)-3-cyclopropyl-3-[2-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-pyrano[2,3-b]pyridin-7-yl]prop-2-enoate is sourced from PubChem (CID 90357473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).