[2-[4-(4-hydroxybutoxy)butanoyl]-7-[4-(3-methoxypropoxy)butanoyl]-9H-fluoren-9-yl]methyl acetate

C32H42O8 — CID 158924255

IUPAC[2-[4-(4-hydroxybutoxy)butanoyl]-7-[4-(3-methoxypropoxy)butanoyl]-9H-fluoren-9-yl]methyl acetate
SMILESCOCCCOCCCC(=O)c1ccc2c(c1)C(COC(C)=O)c1cc(C(=O)CCCOCCCCO)ccc1-2
InChIInChI=1S/C32H42O8/c1-23(34)40-22-30-28-20-24(31(35)8-5-17-38-16-4-3-14-33)10-12-26(28)27-13-11-25(21-29(27)30)32(36)9-6-18-39-19-7-15-37-2/h10-13,20-21,30,33H,3-9,14-19,22H2,1-2H3
InChIKeyJIFOHIDETBHRLN-UHFFFAOYSA-N
MW554.68 g/mol
LogP5.13
Rot. Bonds20

About [2-[4-(4-hydroxybutoxy)butanoyl]-7-[4-(3-methoxypropoxy)butanoyl]-9H-fluoren-9-yl]methyl acetate

[2-[4-(4-hydroxybutoxy)butanoyl]-7-[4-(3-methoxypropoxy)butanoyl]-9H-fluoren-9-yl]methyl acetate (PubChem CID 158924255) has the molecular formula C32H42O8 and a molecular weight of 554.68 g/mol. Its IUPAC name is [2-[4-(4-hydroxybutoxy)butanoyl]-7-[4-(3-methoxypropoxy)butanoyl]-9H-fluoren-9-yl]methyl acetate.

Molecular Properties

Compound Name[2-[4-(4-hydroxybutoxy)butanoyl]-7-[4-(3-methoxypropoxy)butanoyl]-9H-fluoren-9-yl]methyl acetate
PubChem CID158924255
Molecular FormulaC32H42O8
Molecular Weight554.68 g/mol
Exact Mass554.29
IUPAC Name[2-[4-(4-hydroxybutoxy)butanoyl]-7-[4-(3-methoxypropoxy)butanoyl]-9H-fluoren-9-yl]methyl acetate
SMILESCOCCCOCCCC(=O)c1ccc2c(c1)C(COC(C)=O)c1cc(C(=O)CCCOCCCCO)ccc1-2
InChIInChI=1S/C32H42O8/c1-23(34)40-22-30-28-20-24(31(35)8-5-17-38-16-4-3-14-33)10-12-26(28)27-13-11-25(21-29(27)30)32(36)9-6-18-39-19-7-15-37-2/h10-13,20-21,30,33H,3-9,14-19,22H2,1-2H3
InChIKeyJIFOHIDETBHRLN-UHFFFAOYSA-N
XLogP5.13
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.68
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[4-(4-hydroxybutoxy)butanoyl]-7-[4-(3-methoxypropoxy)butanoyl]-9H-fluoren-9-yl]propyl N-ethylcarbamate
CID 158788548
[2-[[5-(2-butoxyethylamino)-5-oxopentanoyl]amino]-7-[4-(4-hydroxybutoxy)butanoyl]-9H-fluoren-9-yl]methyl acetate
CID 159228809
[2-[4-(3-methoxypropoxy)butanoyl]-7-[4-(4-oxobutoxy)butanoyl]-9H-fluoren-9-yl]methyl N-ethylcarbamate
CID 158588769
[4-[[2,7-bis(4-methoxybutanoyl)-9H-fluoren-9-yl]methoxycarbonylamino]phenyl]methyl N-methylcarbamate
CID 167618736
[2-[[5-(2-butoxyethylamino)-5-oxopentanoyl]amino]-7-[4-(4-hydroxybutoxy)butanoyl]-9H-fluoren-9-yl]methyl N-deuteriocarbamate
CID 158611481
1-(3,4-dichlorophenyl)-5-(2-methoxyethoxy)pentan-1-one
CID 70626550
1-(3,4-dichlorophenyl)-4-methoxybutan-1-one
CID 65091899
[2-[4-(2-azidoethoxy)butanoyl]-7-(4-propoxybutanoyl)-9H-fluoren-9-yl]methyl (2,5-dioxopyrrolidin-1-yl) carbonate
CID 167617428
1-(3,4-difluorophenyl)-4-methoxybutan-1-one
CID 62622615
1-(4-chloro-3-fluorophenyl)-4-methoxybutan-1-one
CID 107996822
[2-[4-(2-azidoethoxy)butanoyl]-9H-fluoren-9-yl]methyl (2,5-dioxopyrrolidin-1-yl) carbonate;ethane
CID 167651855
(2-amino-7-methoxy-9H-fluoren-9-yl)methyl acetate
CID 90974538

Frequently Asked Questions

What is the IUPAC name of [2-[4-(4-hydroxybutoxy)butanoyl]-7-[4-(3-methoxypropoxy)butanoyl]-9H-fluoren-9-yl]methyl acetate?
The IUPAC name of [2-[4-(4-hydroxybutoxy)butanoyl]-7-[4-(3-methoxypropoxy)butanoyl]-9H-fluoren-9-yl]methyl acetate (CID 158924255) is [2-[4-(4-hydroxybutoxy)butanoyl]-7-[4-(3-methoxypropoxy)butanoyl]-9H-fluoren-9-yl]methyl acetate.
What is the SMILES notation for [2-[4-(4-hydroxybutoxy)butanoyl]-7-[4-(3-methoxypropoxy)butanoyl]-9H-fluoren-9-yl]methyl acetate?
The canonical SMILES for [2-[4-(4-hydroxybutoxy)butanoyl]-7-[4-(3-methoxypropoxy)butanoyl]-9H-fluoren-9-yl]methyl acetate is COCCCOCCCC(=O)c1ccc2c(c1)C(COC(C)=O)c1cc(C(=O)CCCOCCCCO)ccc1-2.
What is the InChIKey of [2-[4-(4-hydroxybutoxy)butanoyl]-7-[4-(3-methoxypropoxy)butanoyl]-9H-fluoren-9-yl]methyl acetate?
The InChIKey is JIFOHIDETBHRLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42O8/c1-23(34)40-22-30-28-20-24(31(35)8-5-17-38-16-4-3-14-33)10-12-26(28)27-13-11-25(21-29(27)30)32(36)9-6-18-39-19-7-15-37-2/h10-13,20-21,30,33H,3-9,14-19,22H2,1-2H3.
What are the key properties of [2-[4-(4-hydroxybutoxy)butanoyl]-7-[4-(3-methoxypropoxy)butanoyl]-9H-fluoren-9-yl]methyl acetate?
[2-[4-(4-hydroxybutoxy)butanoyl]-7-[4-(3-methoxypropoxy)butanoyl]-9H-fluoren-9-yl]methyl acetate has a molecular weight of 554.68 g/mol, XLogP of 5.13, 20 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(4-hydroxybutoxy)butanoyl]-7-[4-(3-methoxypropoxy)butanoyl]-9H-fluoren-9-yl]methyl acetate is sourced from PubChem (CID 158924255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).