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

C30H32O4 — CID 23445858

IUPAC2-ethoxy-3-[4-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)butoxy]phenyl]propanoic acid
SMILESCCOC(Cc1ccc(OCCCC=C2c3ccccc3CCc3ccccc32)cc1)C(=O)O
InChIInChI=1S/C30H32O4/c1-2-33-29(30(31)32)21-22-14-18-25(19-15-22)34-20-8-7-13-28-26-11-5-3-9-23(26)16-17-24-10-4-6-12-27(24)28/h3-6,9-15,18-19,29H,2,7-8,16-17,20-21H2,1H3,(H,31,32)
InChIKeyDFCOSZWAMAXYKO-UHFFFAOYSA-N
MW456.58 g/mol
LogP6.11
Rot. Bonds10

About 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

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 (PubChem CID 23445858) has the molecular formula C30H32O4 and a molecular weight of 456.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-ethoxy-3-[4-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)butoxy]phenyl]propanoic acid
PubChem CID23445858
Molecular FormulaC30H32O4
Molecular Weight456.58 g/mol
Exact Mass456.23
IUPAC Name2-ethoxy-3-[4-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)butoxy]phenyl]propanoic acid
SMILESCCOC(Cc1ccc(OCCCC=C2c3ccccc3CCc3ccccc32)cc1)C(=O)O
InChIInChI=1S/C30H32O4/c1-2-33-29(30(31)32)21-22-14-18-25(19-15-22)34-20-8-7-13-28-26-11-5-3-9-23(26)16-17-24-10-4-6-12-27(24)28/h3-6,9-15,18-19,29H,2,7-8,16-17,20-21H2,1H3,(H,31,32)
InChIKeyDFCOSZWAMAXYKO-UHFFFAOYSA-N
XLogP6.11
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 ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'styrene_A(13)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

3-[4-(4-fluoren-9-ylidenebutoxy)phenyl]-2-propoxypropanoic acid
CID 23445778
2-ethoxy-3-[4-(2-phenylethoxy)phenyl]propanoic acid
CID 72556449
3-[4-[2-(4-benzylphenoxy)ethoxy]phenyl]-2-ethoxypropanoic acid
CID 141125255
2-ethoxy-3-[4-[2-[4-(2-phenylpropan-2-yl)phenoxy]ethoxy]phenyl]propanoic acid
CID 141125240
ethyl 3-[4-(4-fluoren-9-ylidenebutoxy)phenyl]-2-hexoxypropanoate
CID 23446005
3-[4-[2-(4,5-dimethylfluoren-9-ylidene)ethoxy]phenyl]-2-ethoxypropanoic acid
CID 23445848
2-ethoxy-3-[4-(2-phenylmethoxyethoxy)phenyl]propanoic acid
CID 69176081
[4-[3-[4-[(2S)-2-carboxy-2-ethoxyethyl]phenoxy]propyl]phenyl]azanium chloride
CID 69426610
3-[4-(2,2-diethoxyethoxy)phenyl]-2-ethoxypropanoic acid
CID 70033606
(2S)-2-ethoxy-3-[4-[3-(4-phenoxyphenoxy)propoxy]phenyl]propanoate
CID 58822722
3-[4-[2-(3-butan-2-ylfluoren-9-ylidene)ethoxy]phenyl]-2-ethoxypropanoic acid
CID 91063331
ethyl 3-[4-(3-fluoren-9-ylidenepropoxy)phenyl]-2-methoxypropanoate
CID 23445795

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(Cc1ccc(OCCCC=C2c3ccccc3CCc3ccccc32)cc1)C(=O)O.
What is the InChIKey of 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?
The InChIKey is DFCOSZWAMAXYKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32O4/c1-2-33-29(30(31)32)21-22-14-18-25(19-15-22)34-20-8-7-13-28-26-11-5-3-9-23(26)16-17-24-10-4-6-12-27(24)28/h3-6,9-15,18-19,29H,2,7-8,16-17,20-21H2,1H3,(H,31,32).
What are the key properties of 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?
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 has a molecular weight of 456.58 g/mol, XLogP of 6.11, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 23445858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).