[7-[[4-(1-ethenoxybutoxy)phenoxy]methoxy]-9H-fluoren-2-yl] 4-(4-ethenoxybutoxy)benzoate

C39H40O8 — CID 23527547

IUPAC[7-[[4-(1-ethenoxybutoxy)phenoxy]methoxy]-9H-fluoren-2-yl] 4-(4-ethenoxybutoxy)benzoate
SMILESC=COCCCCOc1ccc(C(=O)Oc2ccc3c(c2)Cc2cc(OCOc4ccc(OC(CCC)OC=C)cc4)ccc2-3)cc1
InChIInChI=1S/C39H40O8/c1-4-9-38(42-6-3)46-33-16-14-32(15-17-33)44-27-45-34-18-20-36-29(25-34)24-30-26-35(19-21-37(30)36)47-39(40)28-10-12-31(13-11-28)43-23-8-7-22-41-5-2/h5-6,10-21,25-26,38H,2-4,7-9,22-24,27H2,1H3
InChIKeyQEHCYOAHQLODPB-UHFFFAOYSA-N
MW636.74 g/mol
LogP8.88
Rot. Bonds19

About [7-[[4-(1-ethenoxybutoxy)phenoxy]methoxy]-9H-fluoren-2-yl] 4-(4-ethenoxybutoxy)benzoate

[7-[[4-(1-ethenoxybutoxy)phenoxy]methoxy]-9H-fluoren-2-yl] 4-(4-ethenoxybutoxy)benzoate (PubChem CID 23527547) has the molecular formula C39H40O8 and a molecular weight of 636.74 g/mol. Its IUPAC name is [7-[[4-(1-ethenoxybutoxy)phenoxy]methoxy]-9H-fluoren-2-yl] 4-(4-ethenoxybutoxy)benzoate.

Molecular Properties

Compound Name[7-[[4-(1-ethenoxybutoxy)phenoxy]methoxy]-9H-fluoren-2-yl] 4-(4-ethenoxybutoxy)benzoate
PubChem CID23527547
Molecular FormulaC39H40O8
Molecular Weight636.74 g/mol
Exact Mass636.27
IUPAC Name[7-[[4-(1-ethenoxybutoxy)phenoxy]methoxy]-9H-fluoren-2-yl] 4-(4-ethenoxybutoxy)benzoate
SMILESC=COCCCCOc1ccc(C(=O)Oc2ccc3c(c2)Cc2cc(OCOc4ccc(OC(CCC)OC=C)cc4)ccc2-3)cc1
InChIInChI=1S/C39H40O8/c1-4-9-38(42-6-3)46-33-16-14-32(15-17-33)44-27-45-34-18-20-36-29(25-34)24-30-26-35(19-21-37(30)36)47-39(40)28-10-12-31(13-11-28)43-23-8-7-22-41-5-2/h5-6,10-21,25-26,38H,2-4,7-9,22-24,27H2,1H3
InChIKeyQEHCYOAHQLODPB-UHFFFAOYSA-N
XLogP8.88
TPSA81.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.74
LogP ≤ 58.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [7-[[4-(1-ethenoxybutoxy)phenoxy]methoxy]-9H-fluoren-2-yl] 4-(4-ethenoxybutoxy)benzoate with MolForge

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Related Compounds

[4-(2-methylbutoxy)phenyl] 7-undecoxy-9H-fluorene-2-carboxylate
CID 67863723
[4-(2-methylbutoxy)phenyl] 7-nonoxy-9H-fluorene-2-carboxylate
CID 67864070
[4-[4-(6-ethenoxyhexoxy)benzoyl]oxy-3-propylphenyl] 4-(6-ethenoxyhexoxy)benzoate
CID 59227673
(4-prop-2-enoylphenyl) 7-[(4-prop-2-enoylphenoxy)methoxy]-9H-fluorene-2-carboxylate
CID 59695780
7-decoxy-9H-fluorene-2-carboxylic acid
CID 22153912
(4-hexan-3-yloxyphenyl) 4-octoxybenzoate
CID 57004302
[4-[(6S)-6-methyloctoxy]phenyl] 4-[(2R)-pentan-2-yl]oxybenzoate
CID 54465545
[7-[(4-ethoxyphenoxy)methoxy]-9,9-dimethylfluoren-2-yl] 4-ethoxybenzoate
CID 59431462
[4-[[4-[3-(ethenoxymethoxy)propoxy]phenoxy]methoxy]phenyl] 4-prop-2-enoyloxybenzoate
CID 91213752
propyl 7-heptoxy-9H-fluorene-2-carboxylate
CID 69416296
[7-[(4-ethylphenoxy)methoxy]-9,9-dimethylfluoren-2-yl] 4-ethylbenzoate
CID 58895420
bis(1-ethenoxybutyl) benzene-1,4-dicarboxylate
CID 69124445

Frequently Asked Questions

What is the IUPAC name of [7-[[4-(1-ethenoxybutoxy)phenoxy]methoxy]-9H-fluoren-2-yl] 4-(4-ethenoxybutoxy)benzoate?
The IUPAC name of [7-[[4-(1-ethenoxybutoxy)phenoxy]methoxy]-9H-fluoren-2-yl] 4-(4-ethenoxybutoxy)benzoate (CID 23527547) is [7-[[4-(1-ethenoxybutoxy)phenoxy]methoxy]-9H-fluoren-2-yl] 4-(4-ethenoxybutoxy)benzoate.
What is the SMILES notation for [7-[[4-(1-ethenoxybutoxy)phenoxy]methoxy]-9H-fluoren-2-yl] 4-(4-ethenoxybutoxy)benzoate?
The canonical SMILES for [7-[[4-(1-ethenoxybutoxy)phenoxy]methoxy]-9H-fluoren-2-yl] 4-(4-ethenoxybutoxy)benzoate is C=COCCCCOc1ccc(C(=O)Oc2ccc3c(c2)Cc2cc(OCOc4ccc(OC(CCC)OC=C)cc4)ccc2-3)cc1.
What is the InChIKey of [7-[[4-(1-ethenoxybutoxy)phenoxy]methoxy]-9H-fluoren-2-yl] 4-(4-ethenoxybutoxy)benzoate?
The InChIKey is QEHCYOAHQLODPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H40O8/c1-4-9-38(42-6-3)46-33-16-14-32(15-17-33)44-27-45-34-18-20-36-29(25-34)24-30-26-35(19-21-37(30)36)47-39(40)28-10-12-31(13-11-28)43-23-8-7-22-41-5-2/h5-6,10-21,25-26,38H,2-4,7-9,22-24,27H2,1H3.
What are the key properties of [7-[[4-(1-ethenoxybutoxy)phenoxy]methoxy]-9H-fluoren-2-yl] 4-(4-ethenoxybutoxy)benzoate?
[7-[[4-(1-ethenoxybutoxy)phenoxy]methoxy]-9H-fluoren-2-yl] 4-(4-ethenoxybutoxy)benzoate has a molecular weight of 636.74 g/mol, XLogP of 8.88, 19 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[[4-(1-ethenoxybutoxy)phenoxy]methoxy]-9H-fluoren-2-yl] 4-(4-ethenoxybutoxy)benzoate is sourced from PubChem (CID 23527547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).