ethyl 3-[4-[(2E)-2-(4-butoxyfluoren-9-ylidene)ethoxy]phenyl]-2-ethoxypropanoate

C32H36O5 — CID 23446036

IUPACethyl 3-[4-[(2E)-2-(4-butoxyfluoren-9-ylidene)ethoxy]phenyl]-2-ethoxypropanoate
SMILESCCCCOc1cccc2c1-c1ccccc1/C2=C\COc1ccc(CC(OCC)C(=O)OCC)cc1
InChIInChI=1S/C32H36O5/c1-4-7-20-37-29-14-10-13-28-26(25-11-8-9-12-27(25)31(28)29)19-21-36-24-17-15-23(16-18-24)22-30(34-5-2)32(33)35-6-3/h8-19,30H,4-7,20-22H2,1-3H3/b26-19+
InChIKeyDZLHADHUOAIJRI-LGUFXXKBSA-N
MW500.64 g/mol
LogP6.87
Rot. Bonds13

About ethyl 3-[4-[(2E)-2-(4-butoxyfluoren-9-ylidene)ethoxy]phenyl]-2-ethoxypropanoate

ethyl 3-[4-[(2E)-2-(4-butoxyfluoren-9-ylidene)ethoxy]phenyl]-2-ethoxypropanoate (PubChem CID 23446036) has the molecular formula C32H36O5 and a molecular weight of 500.64 g/mol. Its IUPAC name is ethyl 3-[4-[(2E)-2-(4-butoxyfluoren-9-ylidene)ethoxy]phenyl]-2-ethoxypropanoate.

Molecular Properties

Compound Nameethyl 3-[4-[(2E)-2-(4-butoxyfluoren-9-ylidene)ethoxy]phenyl]-2-ethoxypropanoate
PubChem CID23446036
Molecular FormulaC32H36O5
Molecular Weight500.64 g/mol
Exact Mass500.26
IUPAC Nameethyl 3-[4-[(2E)-2-(4-butoxyfluoren-9-ylidene)ethoxy]phenyl]-2-ethoxypropanoate
SMILESCCCCOc1cccc2c1-c1ccccc1/C2=C\COc1ccc(CC(OCC)C(=O)OCC)cc1
InChIInChI=1S/C32H36O5/c1-4-7-20-37-29-14-10-13-28-26(25-11-8-9-12-27(25)31(28)29)19-21-36-24-17-15-23(16-18-24)22-30(34-5-2)32(33)35-6-3/h8-19,30H,4-7,20-22H2,1-3H3/b26-19+
InChIKeyDZLHADHUOAIJRI-LGUFXXKBSA-N
XLogP6.87
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.64
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[4-(2-fluoren-9-ylideneethoxy)phenyl]-2-propoxypropanoate
CID 23445763
3-[4-[2-(4,5-dimethylfluoren-9-ylidene)ethoxy]phenyl]-2-ethoxypropanoic acid
CID 23445848
ethyl 2-ethoxy-3-[4-[2-(4-propoxy-9H-fluoren-9-yl)ethoxy]phenyl]propanoate
CID 23446007
ethyl 3-[4-(4-fluoren-9-ylidenebutoxy)phenyl]-2-hexoxypropanoate
CID 23446005
ethyl 3-[4-[2-(5,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ylidene)ethoxy]phenyl]-2-ethoxypropanoate
CID 54326656
ethyl 3-[4-(3-fluoren-9-ylidenepropoxy)phenyl]-2-methoxypropanoate
CID 23445795
ethyl (2S)-3-[4-[5-[3-[5-[4-[(2S)-2,3-diethoxy-3-oxopropyl]phenoxy]-3-methylpent-3-en-1-ynyl]phenyl]-3-methylpent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoate
CID 90692017
3-[4-[2-(3-butan-2-ylfluoren-9-ylidene)ethoxy]phenyl]-2-ethoxypropanoic acid
CID 91063331
ethyl 3-[4-[3-(9H-fluoren-9-yl)propoxy]phenyl]-2-hexoxypropanoate
CID 23446021
3-[4-(4-fluoren-9-ylidenebutoxy)phenyl]-2-propoxypropanoic acid
CID 23445778
ethyl (2S)-2-ethoxy-3-[4-[(Z)-5-phenylpent-2-en-4-ynoxy]phenyl]propanoate
CID 87841499
ethyl 2-ethoxy-3-[4-[(E)-3-(4-phenoxyphenyl)but-2-enoxy]phenyl]propanoate
CID 10204857

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[(2E)-2-(4-butoxyfluoren-9-ylidene)ethoxy]phenyl]-2-ethoxypropanoate?
The IUPAC name of ethyl 3-[4-[(2E)-2-(4-butoxyfluoren-9-ylidene)ethoxy]phenyl]-2-ethoxypropanoate (CID 23446036) is ethyl 3-[4-[(2E)-2-(4-butoxyfluoren-9-ylidene)ethoxy]phenyl]-2-ethoxypropanoate.
What is the SMILES notation for ethyl 3-[4-[(2E)-2-(4-butoxyfluoren-9-ylidene)ethoxy]phenyl]-2-ethoxypropanoate?
The canonical SMILES for ethyl 3-[4-[(2E)-2-(4-butoxyfluoren-9-ylidene)ethoxy]phenyl]-2-ethoxypropanoate is CCCCOc1cccc2c1-c1ccccc1/C2=C\COc1ccc(CC(OCC)C(=O)OCC)cc1.
What is the InChIKey of ethyl 3-[4-[(2E)-2-(4-butoxyfluoren-9-ylidene)ethoxy]phenyl]-2-ethoxypropanoate?
The InChIKey is DZLHADHUOAIJRI-LGUFXXKBSA-N. The full InChI is InChI=1S/C32H36O5/c1-4-7-20-37-29-14-10-13-28-26(25-11-8-9-12-27(25)31(28)29)19-21-36-24-17-15-23(16-18-24)22-30(34-5-2)32(33)35-6-3/h8-19,30H,4-7,20-22H2,1-3H3/b26-19+.
What are the key properties of ethyl 3-[4-[(2E)-2-(4-butoxyfluoren-9-ylidene)ethoxy]phenyl]-2-ethoxypropanoate?
ethyl 3-[4-[(2E)-2-(4-butoxyfluoren-9-ylidene)ethoxy]phenyl]-2-ethoxypropanoate has a molecular weight of 500.64 g/mol, XLogP of 6.87, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[(2E)-2-(4-butoxyfluoren-9-ylidene)ethoxy]phenyl]-2-ethoxypropanoate is sourced from PubChem (CID 23446036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).