3-[4-[2-(3-butan-2-ylfluoren-9-ylidene)ethoxy]phenyl]-2-ethoxypropanoic acid

C30H32O4 — CID 91063331

IUPAC3-[4-[2-(3-butan-2-ylfluoren-9-ylidene)ethoxy]phenyl]-2-ethoxypropanoic acid
SMILESCCOC(Cc1ccc(OCC=C2c3ccccc3-c3cc(C(C)CC)ccc32)cc1)C(=O)O
InChIInChI=1S/C30H32O4/c1-4-20(3)22-12-15-26-27(24-8-6-7-9-25(24)28(26)19-22)16-17-34-23-13-10-21(11-14-23)18-29(30(31)32)33-5-2/h6-16,19-20,29H,4-5,17-18H2,1-3H3,(H,31,32)
InChIKeyBVWWPCMCSGFLLJ-UHFFFAOYSA-N
MW456.58 g/mol
LogP6.72
Rot. Bonds10

About 3-[4-[2-(3-butan-2-ylfluoren-9-ylidene)ethoxy]phenyl]-2-ethoxypropanoic acid

3-[4-[2-(3-butan-2-ylfluoren-9-ylidene)ethoxy]phenyl]-2-ethoxypropanoic acid (PubChem CID 91063331) has the molecular formula C30H32O4 and a molecular weight of 456.58 g/mol. Its IUPAC name is 3-[4-[2-(3-butan-2-ylfluoren-9-ylidene)ethoxy]phenyl]-2-ethoxypropanoic acid.

Molecular Properties

Compound Name3-[4-[2-(3-butan-2-ylfluoren-9-ylidene)ethoxy]phenyl]-2-ethoxypropanoic acid
PubChem CID91063331
Molecular FormulaC30H32O4
Molecular Weight456.58 g/mol
Exact Mass456.23
IUPAC Name3-[4-[2-(3-butan-2-ylfluoren-9-ylidene)ethoxy]phenyl]-2-ethoxypropanoic acid
SMILESCCOC(Cc1ccc(OCC=C2c3ccccc3-c3cc(C(C)CC)ccc32)cc1)C(=O)O
InChIInChI=1S/C30H32O4/c1-4-20(3)22-12-15-26-27(24-8-6-7-9-25(24)28(26)19-22)16-17-34-23-13-10-21(11-14-23)18-29(30(31)32)33-5-2/h6-16,19-20,29H,4-5,17-18H2,1-3H3,(H,31,32)
InChIKeyBVWWPCMCSGFLLJ-UHFFFAOYSA-N
XLogP6.72
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.58
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-[2-(4,5-dimethylfluoren-9-ylidene)ethoxy]phenyl]-2-ethoxypropanoic acid
CID 23445848
ethyl 3-[4-(2-fluoren-9-ylideneethoxy)phenyl]-2-propoxypropanoate
CID 23445763
3-[4-(4-fluoren-9-ylidenebutoxy)phenyl]-2-propoxypropanoic acid
CID 23445778
2-ethoxy-3-[4-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)butoxy]phenyl]propanoic acid
CID 23445858
2-ethoxy-3-[4-(2-fluoren-9-ylideneethoxy)phenyl]pentanamide
CID 90967112
ethyl 3-[4-[(2E)-2-(4-butoxyfluoren-9-ylidene)ethoxy]phenyl]-2-ethoxypropanoate
CID 23446036
(2S)-2-ethoxy-3-[4-(3-methyl-5-phenylpent-2-en-4-ynoxy)phenyl]propanoic acid
CID 91039422
3-[4-[2-(4-benzylphenoxy)ethoxy]phenyl]-2-ethoxypropanoic acid
CID 141125255
2-ethoxy-3-[4-(2-phenylethoxy)phenyl]propanoic acid
CID 72556449
3-[4-[3,3-bis(4-phenylphenyl)prop-2-enoxy]phenyl]-2-ethoxypropanoic acid
CID 22270320
(2S)-3-[4-[3,3-bis(4-phenylphenyl)prop-2-enoxy]phenyl]-2-ethoxypropanoic acid
CID 15942850
2-ethoxy-3-phenylpropanoic acid
CID 54403311

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(3-butan-2-ylfluoren-9-ylidene)ethoxy]phenyl]-2-ethoxypropanoic acid?
The IUPAC name of 3-[4-[2-(3-butan-2-ylfluoren-9-ylidene)ethoxy]phenyl]-2-ethoxypropanoic acid (CID 91063331) is 3-[4-[2-(3-butan-2-ylfluoren-9-ylidene)ethoxy]phenyl]-2-ethoxypropanoic acid.
What is the SMILES notation for 3-[4-[2-(3-butan-2-ylfluoren-9-ylidene)ethoxy]phenyl]-2-ethoxypropanoic acid?
The canonical SMILES for 3-[4-[2-(3-butan-2-ylfluoren-9-ylidene)ethoxy]phenyl]-2-ethoxypropanoic acid is CCOC(Cc1ccc(OCC=C2c3ccccc3-c3cc(C(C)CC)ccc32)cc1)C(=O)O.
What is the InChIKey of 3-[4-[2-(3-butan-2-ylfluoren-9-ylidene)ethoxy]phenyl]-2-ethoxypropanoic acid?
The InChIKey is BVWWPCMCSGFLLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32O4/c1-4-20(3)22-12-15-26-27(24-8-6-7-9-25(24)28(26)19-22)16-17-34-23-13-10-21(11-14-23)18-29(30(31)32)33-5-2/h6-16,19-20,29H,4-5,17-18H2,1-3H3,(H,31,32).
What are the key properties of 3-[4-[2-(3-butan-2-ylfluoren-9-ylidene)ethoxy]phenyl]-2-ethoxypropanoic acid?
3-[4-[2-(3-butan-2-ylfluoren-9-ylidene)ethoxy]phenyl]-2-ethoxypropanoic acid has a molecular weight of 456.58 g/mol, XLogP of 6.72, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(3-butan-2-ylfluoren-9-ylidene)ethoxy]phenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 91063331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).