5-[2-[[4-(2-cyclopropylethynyl)-3-(3-methoxypropoxy)phenyl]methoxy]-1-hydroxyethyl]-3-propan-2-yloxolan-2-one

C25H34O6 — CID 91472974

IUPAC5-[2-[[4-(2-cyclopropylethynyl)-3-(3-methoxypropoxy)phenyl]methoxy]-1-hydroxyethyl]-3-propan-2-yloxolan-2-one
SMILESCOCCCOc1cc(COCC(O)C2CC(C(C)C)C(=O)O2)ccc1C#CC1CC1
InChIInChI=1S/C25H34O6/c1-17(2)21-14-24(31-25(21)27)22(26)16-29-15-19-8-10-20(9-7-18-5-6-18)23(13-19)30-12-4-11-28-3/h8,10,13,17-18,21-22,24,26H,4-6,11-12,14-16H2,1-3H3
InChIKeyGNFGANZUUSWPBZ-UHFFFAOYSA-N
MW430.54 g/mol
LogP3.33
Rot. Bonds11

About 5-[2-[[4-(2-cyclopropylethynyl)-3-(3-methoxypropoxy)phenyl]methoxy]-1-hydroxyethyl]-3-propan-2-yloxolan-2-one

5-[2-[[4-(2-cyclopropylethynyl)-3-(3-methoxypropoxy)phenyl]methoxy]-1-hydroxyethyl]-3-propan-2-yloxolan-2-one (PubChem CID 91472974) has the molecular formula C25H34O6 and a molecular weight of 430.54 g/mol. Its IUPAC name is 5-[2-[[4-(2-cyclopropylethynyl)-3-(3-methoxypropoxy)phenyl]methoxy]-1-hydroxyethyl]-3-propan-2-yloxolan-2-one.

Molecular Properties

Compound Name5-[2-[[4-(2-cyclopropylethynyl)-3-(3-methoxypropoxy)phenyl]methoxy]-1-hydroxyethyl]-3-propan-2-yloxolan-2-one
PubChem CID91472974
Molecular FormulaC25H34O6
Molecular Weight430.54 g/mol
Exact Mass430.24
IUPAC Name5-[2-[[4-(2-cyclopropylethynyl)-3-(3-methoxypropoxy)phenyl]methoxy]-1-hydroxyethyl]-3-propan-2-yloxolan-2-one
SMILESCOCCCOc1cc(COCC(O)C2CC(C(C)C)C(=O)O2)ccc1C#CC1CC1
InChIInChI=1S/C25H34O6/c1-17(2)21-14-24(31-25(21)27)22(26)16-29-15-19-8-10-20(9-7-18-5-6-18)23(13-19)30-12-4-11-28-3/h8,10,13,17-18,21-22,24,26H,4-6,11-12,14-16H2,1-3H3
InChIKeyGNFGANZUUSWPBZ-UHFFFAOYSA-N
XLogP3.33
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.54
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[2-[[4-(4-fluorophenyl)-3-(3-methoxypropoxy)phenyl]methoxy]-1-hydroxyethyl]-3-propan-2-yloxolan-2-one
CID 69172068
(3S)-5-[2-[[3-(3-methoxypropoxy)-4-methylphenyl]methoxy]ethyl]-3-propan-2-yloxolan-2-one
CID 145469319
(3S)-5-[2-[[4-ethyl-3-(3-methoxypropoxy)phenyl]methoxy]ethyl]-3-propan-2-yloxolan-2-one
CID 145469376
(3S)-5-[(2S,4S)-4-[[4-fluoro-3-(3-methoxypropoxy)phenyl]-hydroxymethyl]-5-methylhexan-2-yl]-3-propan-2-yloxolan-2-one
CID 143053799
(3S)-5-[2-[[4-(4-fluorophenyl)-3-(3-methoxypropoxy)phenyl]methoxy]ethyl]-3-propan-2-yloxolan-2-one
CID 145469354
(3S,5S)-5-[(1S,3S)-1-amino-3-[[4-(3-hydroxypropoxy)-3-(3-methoxypropoxy)phenyl]methyl]-4-methylpentyl]-3-propan-2-yloxolan-2-one
CID 54012070
(3S)-5-[(1S,3S)-1-amino-3-[[3-(3-methoxypropoxy)-4-methylphenyl]methyl]-4-methylpentyl]-3-propan-2-yloxolan-2-one
CID 58066022
(3S,5S)-5-[(1S,3S)-1-azido-3-[[4-(3-hydroxypropoxy)-3-(3-methoxypropoxy)phenyl]methyl]-4-methylpentyl]-3-propan-2-yloxolan-2-one
CID 142658407
5-[1-azido-3-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-4-methylpentyl]-3-propan-2-yloxolan-2-one
CID 20725260
5-[1-azido-3-[hydroxy-[3-(3-methoxypropoxy)-4-methylphenyl]methyl]-4-methylpentyl]-3-propan-2-yloxolan-2-one
CID 90710803
(3R,5S)-5-[(1R)-1-hydroxy-2-phenylmethoxyethyl]-3-(2-methylpropyl)oxolan-2-one
CID 66645562
tert-butyl N-[(1S,3S)-3-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-4-methyl-1-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]pentyl]carbamate
CID 11649505

Frequently Asked Questions

What is the IUPAC name of 5-[2-[[4-(2-cyclopropylethynyl)-3-(3-methoxypropoxy)phenyl]methoxy]-1-hydroxyethyl]-3-propan-2-yloxolan-2-one?
The IUPAC name of 5-[2-[[4-(2-cyclopropylethynyl)-3-(3-methoxypropoxy)phenyl]methoxy]-1-hydroxyethyl]-3-propan-2-yloxolan-2-one (CID 91472974) is 5-[2-[[4-(2-cyclopropylethynyl)-3-(3-methoxypropoxy)phenyl]methoxy]-1-hydroxyethyl]-3-propan-2-yloxolan-2-one.
What is the SMILES notation for 5-[2-[[4-(2-cyclopropylethynyl)-3-(3-methoxypropoxy)phenyl]methoxy]-1-hydroxyethyl]-3-propan-2-yloxolan-2-one?
The canonical SMILES for 5-[2-[[4-(2-cyclopropylethynyl)-3-(3-methoxypropoxy)phenyl]methoxy]-1-hydroxyethyl]-3-propan-2-yloxolan-2-one is COCCCOc1cc(COCC(O)C2CC(C(C)C)C(=O)O2)ccc1C#CC1CC1.
What is the InChIKey of 5-[2-[[4-(2-cyclopropylethynyl)-3-(3-methoxypropoxy)phenyl]methoxy]-1-hydroxyethyl]-3-propan-2-yloxolan-2-one?
The InChIKey is GNFGANZUUSWPBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34O6/c1-17(2)21-14-24(31-25(21)27)22(26)16-29-15-19-8-10-20(9-7-18-5-6-18)23(13-19)30-12-4-11-28-3/h8,10,13,17-18,21-22,24,26H,4-6,11-12,14-16H2,1-3H3.
What are the key properties of 5-[2-[[4-(2-cyclopropylethynyl)-3-(3-methoxypropoxy)phenyl]methoxy]-1-hydroxyethyl]-3-propan-2-yloxolan-2-one?
5-[2-[[4-(2-cyclopropylethynyl)-3-(3-methoxypropoxy)phenyl]methoxy]-1-hydroxyethyl]-3-propan-2-yloxolan-2-one has a molecular weight of 430.54 g/mol, XLogP of 3.33, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[[4-(2-cyclopropylethynyl)-3-(3-methoxypropoxy)phenyl]methoxy]-1-hydroxyethyl]-3-propan-2-yloxolan-2-one is sourced from PubChem (CID 91472974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).