ethyl 3-[4-[3-(9H-fluoren-9-yl)propoxy]phenyl]-2-hexoxypropanoate

C33H40O4 — CID 23446021

IUPACethyl 3-[4-[3-(9H-fluoren-9-yl)propoxy]phenyl]-2-hexoxypropanoate
SMILESCCCCCCOC(Cc1ccc(OCCCC2c3ccccc3-c3ccccc32)cc1)C(=O)OCC
InChIInChI=1S/C33H40O4/c1-3-5-6-11-22-37-32(33(34)35-4-2)24-25-18-20-26(21-19-25)36-23-12-17-31-29-15-9-7-13-27(29)28-14-8-10-16-30(28)31/h7-10,13-16,18-21,31-32H,3-6,11-12,17,22-24H2,1-2H3
InChIKeyRIKRVMJEOLVBSI-UHFFFAOYSA-N
MW500.68 g/mol
LogP7.73
Rot. Bonds15

About ethyl 3-[4-[3-(9H-fluoren-9-yl)propoxy]phenyl]-2-hexoxypropanoate

ethyl 3-[4-[3-(9H-fluoren-9-yl)propoxy]phenyl]-2-hexoxypropanoate (PubChem CID 23446021) has the molecular formula C33H40O4 and a molecular weight of 500.68 g/mol. Its IUPAC name is ethyl 3-[4-[3-(9H-fluoren-9-yl)propoxy]phenyl]-2-hexoxypropanoate.

Molecular Properties

Compound Nameethyl 3-[4-[3-(9H-fluoren-9-yl)propoxy]phenyl]-2-hexoxypropanoate
PubChem CID23446021
Molecular FormulaC33H40O4
Molecular Weight500.68 g/mol
Exact Mass500.29
IUPAC Nameethyl 3-[4-[3-(9H-fluoren-9-yl)propoxy]phenyl]-2-hexoxypropanoate
SMILESCCCCCCOC(Cc1ccc(OCCCC2c3ccccc3-c3ccccc32)cc1)C(=O)OCC
InChIInChI=1S/C33H40O4/c1-3-5-6-11-22-37-32(33(34)35-4-2)24-25-18-20-26(21-19-25)36-23-12-17-31-29-15-9-7-13-27(29)28-14-8-10-16-30(28)31/h7-10,13-16,18-21,31-32H,3-6,11-12,17,22-24H2,1-2H3
InChIKeyRIKRVMJEOLVBSI-UHFFFAOYSA-N
XLogP7.73
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.68
LogP ≤ 57.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[2-(9H-fluoren-9-yl)ethoxy]phenyl]-2-heptoxypropanoic acid
CID 23445946
ethyl 2-propoxy-3-[4-[3-(9H-xanthen-9-yl)propoxy]phenyl]propanoate
CID 23445859
ethyl 3-[4-(4-fluoren-9-ylidenebutoxy)phenyl]-2-hexoxypropanoate
CID 23446005
ethyl 2-ethoxy-3-[4-[2-(4-propoxy-9H-fluoren-9-yl)ethoxy]phenyl]propanoate
CID 23446007
ethyl 3-[4-[2-(2,7-dimethoxy-9H-fluoren-9-yl)ethoxy]phenyl]-2-ethoxypropanoate
CID 23445846
methyl 2-hexoxy-3-(4-phenylmethoxyphenyl)propanoate
CID 54519655
ethyl 3-[4-(2-fluoren-9-ylideneethoxy)phenyl]-2-propoxypropanoate
CID 23445763
ethyl 2-methoxy-3-[4-[2-(9H-xanthen-9-yl)ethoxy]phenyl]propanoate
CID 23445976
ethyl 3-[4-[(2E)-2-(4-butoxyfluoren-9-ylidene)ethoxy]phenyl]-2-ethoxypropanoate
CID 23446036
ethyl (2R)-3-(4-hydroxyphenyl)-2-(4-phenylbutoxy)propanoate
CID 86587076
ethyl 2-methoxy-3-[4-[3-(4-phenoxyphenoxy)propoxy]phenyl]propanoate
CID 69422526
ethyl 2-ethoxy-3-[4-[3-(1H-thiopyrano[4,3-d][1]benzoxepin-1-yl)propoxy]phenyl]propanoate
CID 70187036

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[3-(9H-fluoren-9-yl)propoxy]phenyl]-2-hexoxypropanoate?
The IUPAC name of ethyl 3-[4-[3-(9H-fluoren-9-yl)propoxy]phenyl]-2-hexoxypropanoate (CID 23446021) is ethyl 3-[4-[3-(9H-fluoren-9-yl)propoxy]phenyl]-2-hexoxypropanoate.
What is the SMILES notation for ethyl 3-[4-[3-(9H-fluoren-9-yl)propoxy]phenyl]-2-hexoxypropanoate?
The canonical SMILES for ethyl 3-[4-[3-(9H-fluoren-9-yl)propoxy]phenyl]-2-hexoxypropanoate is CCCCCCOC(Cc1ccc(OCCCC2c3ccccc3-c3ccccc32)cc1)C(=O)OCC.
What is the InChIKey of ethyl 3-[4-[3-(9H-fluoren-9-yl)propoxy]phenyl]-2-hexoxypropanoate?
The InChIKey is RIKRVMJEOLVBSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40O4/c1-3-5-6-11-22-37-32(33(34)35-4-2)24-25-18-20-26(21-19-25)36-23-12-17-31-29-15-9-7-13-27(29)28-14-8-10-16-30(28)31/h7-10,13-16,18-21,31-32H,3-6,11-12,17,22-24H2,1-2H3.
What are the key properties of ethyl 3-[4-[3-(9H-fluoren-9-yl)propoxy]phenyl]-2-hexoxypropanoate?
ethyl 3-[4-[3-(9H-fluoren-9-yl)propoxy]phenyl]-2-hexoxypropanoate has a molecular weight of 500.68 g/mol, XLogP of 7.73, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[3-(9H-fluoren-9-yl)propoxy]phenyl]-2-hexoxypropanoate is sourced from PubChem (CID 23446021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).