(1S)-2-[ethoxy(methyl)phosphoryl]-1-[2-[[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[(1S)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]-4-pyridinyl]ethanol

About (1S)-2-[ethoxy(methyl)phosphoryl]-1-[2-[[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[(1S)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]-4-pyridinyl]ethanol

(1S)-2-[ethoxy(methyl)phosphoryl]-1-[2-[[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[(1S)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]-4-pyridinyl]ethanol (PubChem CID 156844093) has the molecular formula C29H38FN2O6P and a molecular weight of 560.60 g/mol. Its IUPAC name is (1S)-2-[ethoxy(methyl)phosphoryl]-1-[2-[[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[(1S)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]-4-pyridinyl]ethanol.

Molecular Properties

Compound Name	(1S)-2-[ethoxy(methyl)phosphoryl]-1-[2-[[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[(1S)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]-4-pyridinyl]ethanol
PubChem CID	156844093
Molecular Formula	C29H38FN2O6P
Molecular Weight	560.60 g/mol
Exact Mass	560.25
IUPAC Name	(1S)-2-[ethoxy(methyl)phosphoryl]-1-[2-[[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[(1S)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]-4-pyridinyl]ethanol
SMILES	CCOP(C)(=O)C[C@@H](O)c1ccnc(OCc2ccc(-c3cc(OC)ncc3F)c([C@@H](OC)C(C)(C)C)c2)c1
InChI	InChI=1S/C29H38FN2O6P/c1-8-38-39(7,34)18-25(33)20-11-12-31-27(14-20)37-17-19-9-10-21(22-15-26(35-5)32-16-24(22)30)23(13-19)28(36-6)29(2,3)4/h9-16,25,28,33H,8,17-18H2,1-7H3/t25-,28-,39?/m1/s1
InChIKey	BVKGDFKVLBSDNB-OZWBZEJOSA-N
XLogP	6.58
TPSA	100.00 Å²
H-Bond Donors	1
H-Bond Acceptors	8
Rotatable Bonds	12
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.60
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (1S)-2-[ethoxy(methyl)phosphoryl]-1-[2-[[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[(1S)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]-4-pyridinyl]ethanol?

The IUPAC name of (1S)-2-[ethoxy(methyl)phosphoryl]-1-[2-[[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[(1S)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]-4-pyridinyl]ethanol (CID 156844093) is (1S)-2-[ethoxy(methyl)phosphoryl]-1-[2-[[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[(1S)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]-4-pyridinyl]ethanol.

What is the SMILES notation for (1S)-2-[ethoxy(methyl)phosphoryl]-1-[2-[[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[(1S)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]-4-pyridinyl]ethanol?

The canonical SMILES for (1S)-2-[ethoxy(methyl)phosphoryl]-1-[2-[[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[(1S)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]-4-pyridinyl]ethanol is CCOP(C)(=O)C[C@@H](O)c1ccnc(OCc2ccc(-c3cc(OC)ncc3F)c([C@@H](OC)C(C)(C)C)c2)c1.

What is the InChIKey of (1S)-2-[ethoxy(methyl)phosphoryl]-1-[2-[[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[(1S)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]-4-pyridinyl]ethanol?

The InChIKey is BVKGDFKVLBSDNB-OZWBZEJOSA-N. The full InChI is InChI=1S/C29H38FN2O6P/c1-8-38-39(7,34)18-25(33)20-11-12-31-27(14-20)37-17-19-9-10-21(22-15-26(35-5)32-16-24(22)30)23(13-19)28(36-6)29(2,3)4/h9-16,25,28,33H,8,17-18H2,1-7H3/t25-,28-,39?/m1/s1.

What are the key properties of (1S)-2-[ethoxy(methyl)phosphoryl]-1-[2-[[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[(1S)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]-4-pyridinyl]ethanol?

(1S)-2-[ethoxy(methyl)phosphoryl]-1-[2-[[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[(1S)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]-4-pyridinyl]ethanol has a molecular weight of 560.60 g/mol, XLogP of 6.58, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-2-[ethoxy(methyl)phosphoryl]-1-[2-[[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[(1S)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]-4-pyridinyl]ethanol is sourced from PubChem (CID 156844093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).