propan-2-yl 2-[5-bromo-4-(3,4-dihydro-2H-chromen-6-yl)-2-methyl-6-[(E)-3-(oxan-4-yl)prop-1-enyl]-3-pyridinyl]acetate

C28H34BrNO4 — CID 126615879

About propan-2-yl 2-[5-bromo-4-(3,4-dihydro-2H-chromen-6-yl)-2-methyl-6-[(E)-3-(oxan-4-yl)prop-1-enyl]-3-pyridinyl]acetate

propan-2-yl 2-[5-bromo-4-(3,4-dihydro-2H-chromen-6-yl)-2-methyl-6-[(E)-3-(oxan-4-yl)prop-1-enyl]-3-pyridinyl]acetate (PubChem CID 126615879) has the molecular formula C28H34BrNO4 and a molecular weight of 528.49 g/mol. Its IUPAC name is propan-2-yl 2-[5-bromo-4-(3,4-dihydro-2H-chromen-6-yl)-2-methyl-6-[(E)-3-(oxan-4-yl)prop-1-enyl]-3-pyridinyl]acetate.

Molecular Properties

• Compound Name: propan-2-yl 2-[5-bromo-4-(3,4-dihydro-2H-chromen-6-yl)-2-methyl-6-[(E)-3-(oxan-4-yl)prop-1-enyl]-3-pyridinyl]acetate
• PubChem CID: 126615879
• Molecular Formula: C28H34BrNO4
• Molecular Weight: 528.49 g/mol
• Exact Mass: 527.17
• IUPAC Name: propan-2-yl 2-[5-bromo-4-(3,4-dihydro-2H-chromen-6-yl)-2-methyl-6-[(E)-3-(oxan-4-yl)prop-1-enyl]-3-pyridinyl]acetate
• SMILES: Cc1nc(/C=C/CC2CCOCC2)c(Br)c(-c2ccc3c(c2)CCCO3)c1CC(=O)OC(C)C
• InChI: InChI=1S/C28H34BrNO4/c1-18(2)34-26(31)17-23-19(3)30-24(8-4-6-20-11-14-32-15-12-20)28(29)27(23)22-9-10-25-21(16-22)7-5-13-33-25/h4,8-10,16,18,20H,5-7,11-15,17H2,1-3H3/b8-4+
• InChIKey: FXBADYZJMGBKJJ-XBXARRHUSA-N
• XLogP: 6.47
• TPSA: 57.65 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.49
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[5-bromo-4-(3,4-dihydro-2H-chromen-6-yl)-2-methyl-6-[(E)-3-(oxan-4-yl)prop-1-enyl]-3-pyridinyl]acetate?

The IUPAC name of propan-2-yl 2-[5-bromo-4-(3,4-dihydro-2H-chromen-6-yl)-2-methyl-6-[(E)-3-(oxan-4-yl)prop-1-enyl]-3-pyridinyl]acetate (CID 126615879) is propan-2-yl 2-[5-bromo-4-(3,4-dihydro-2H-chromen-6-yl)-2-methyl-6-[(E)-3-(oxan-4-yl)prop-1-enyl]-3-pyridinyl]acetate.

What is the SMILES notation for propan-2-yl 2-[5-bromo-4-(3,4-dihydro-2H-chromen-6-yl)-2-methyl-6-[(E)-3-(oxan-4-yl)prop-1-enyl]-3-pyridinyl]acetate?

The canonical SMILES for propan-2-yl 2-[5-bromo-4-(3,4-dihydro-2H-chromen-6-yl)-2-methyl-6-[(E)-3-(oxan-4-yl)prop-1-enyl]-3-pyridinyl]acetate is Cc1nc(/C=C/CC2CCOCC2)c(Br)c(-c2ccc3c(c2)CCCO3)c1CC(=O)OC(C)C.

What is the InChIKey of propan-2-yl 2-[5-bromo-4-(3,4-dihydro-2H-chromen-6-yl)-2-methyl-6-[(E)-3-(oxan-4-yl)prop-1-enyl]-3-pyridinyl]acetate?

The InChIKey is FXBADYZJMGBKJJ-XBXARRHUSA-N. The full InChI is InChI=1S/C28H34BrNO4/c1-18(2)34-26(31)17-23-19(3)30-24(8-4-6-20-11-14-32-15-12-20)28(29)27(23)22-9-10-25-21(16-22)7-5-13-33-25/h4,8-10,16,18,20H,5-7,11-15,17H2,1-3H3/b8-4+.

What are the key properties of propan-2-yl 2-[5-bromo-4-(3,4-dihydro-2H-chromen-6-yl)-2-methyl-6-[(E)-3-(oxan-4-yl)prop-1-enyl]-3-pyridinyl]acetate?

propan-2-yl 2-[5-bromo-4-(3,4-dihydro-2H-chromen-6-yl)-2-methyl-6-[(E)-3-(oxan-4-yl)prop-1-enyl]-3-pyridinyl]acetate has a molecular weight of 528.49 g/mol, XLogP of 6.47, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[5-bromo-4-(3,4-dihydro-2H-chromen-6-yl)-2-methyl-6-[(E)-3-(oxan-4-yl)prop-1-enyl]-3-pyridinyl]acetate is sourced from PubChem (CID 126615879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).