2-[[4-[4-[(2S)-2-methylbutoxy]benzoyl]oxyphenyl]methylidene]-4-(2-methylprop-2-enoyloxy)butanoic acid

C27H30O7 — CID 70290713

IUPAC2-[[4-[4-[(2S)-2-methylbutoxy]benzoyl]oxyphenyl]methylidene]-4-(2-methylprop-2-enoyloxy)butanoic acid
SMILESC=C(C)C(=O)OCCC(=Cc1ccc(OC(=O)c2ccc(OC[C@@H](C)CC)cc2)cc1)C(=O)O
InChIInChI=1S/C27H30O7/c1-5-19(4)17-33-23-12-8-21(9-13-23)27(31)34-24-10-6-20(7-11-24)16-22(25(28)29)14-15-32-26(30)18(2)3/h6-13,16,19H,2,5,14-15,17H2,1,3-4H3,(H,28,29)/t19-/m0/s1
InChIKeyLBDAVDANUHRFPS-IBGZPJMESA-N
MW466.53 g/mol
LogP5.31
Rot. Bonds12

About 2-[[4-[4-[(2S)-2-methylbutoxy]benzoyl]oxyphenyl]methylidene]-4-(2-methylprop-2-enoyloxy)butanoic acid

2-[[4-[4-[(2S)-2-methylbutoxy]benzoyl]oxyphenyl]methylidene]-4-(2-methylprop-2-enoyloxy)butanoic acid (PubChem CID 70290713) has the molecular formula C27H30O7 and a molecular weight of 466.53 g/mol. Its IUPAC name is 2-[[4-[4-[(2S)-2-methylbutoxy]benzoyl]oxyphenyl]methylidene]-4-(2-methylprop-2-enoyloxy)butanoic acid.

Molecular Properties

Compound Name2-[[4-[4-[(2S)-2-methylbutoxy]benzoyl]oxyphenyl]methylidene]-4-(2-methylprop-2-enoyloxy)butanoic acid
PubChem CID70290713
Molecular FormulaC27H30O7
Molecular Weight466.53 g/mol
Exact Mass466.20
IUPAC Name2-[[4-[4-[(2S)-2-methylbutoxy]benzoyl]oxyphenyl]methylidene]-4-(2-methylprop-2-enoyloxy)butanoic acid
SMILESC=C(C)C(=O)OCCC(=Cc1ccc(OC(=O)c2ccc(OC[C@@H](C)CC)cc2)cc1)C(=O)O
InChIInChI=1S/C27H30O7/c1-5-19(4)17-33-23-12-8-21(9-13-23)27(31)34-24-10-6-20(7-11-24)16-22(25(28)29)14-15-32-26(30)18(2)3/h6-13,16,19H,2,5,14-15,17H2,1,3-4H3,(H,28,29)/t19-/m0/s1
InChIKeyLBDAVDANUHRFPS-IBGZPJMESA-N
XLogP5.31
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.53
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

4-(2-methylprop-2-enoyloxy)-2-[[4-(4-octoxybenzoyl)oxyphenyl]methylidene]butanoic acid
CID 70290580
11-[4-[4-(2-methylbutoxy)phenyl]phenoxy]undecyl 2-methylprop-2-enoate
CID 101004555
[4-(2,2-dicyanoethenyl)phenyl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate
CID 102399947
(4-butoxyphenyl) 4-[12-(2-methylprop-2-enoyloxy)dodecoxy]benzoate
CID 122403245
[4-[10-(2-methylprop-2-enoyloxy)decoxy]phenyl] 4-hexoxybenzoate
CID 102272400
[4-[4-[(2S)-2-methylbutoxy]phenyl]phenyl] 4-hex-5-enoxybenzoate
CID 175207098
5-(2-methylprop-2-enoyloxy)-2-[[4-(trifluoromethoxy)phenyl]methylidene]pentanoic acid
CID 70290324
[4-[4-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxyphenoxy]phenyl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate
CID 142733207
[4-[6-(2-methylprop-2-enoyloxy)hexanoyloxy]phenyl] 4-butoxybenzoate
CID 101260763
[4-[4-[8-[6-(2-methylprop-2-enoyloxy)hexanoyloxy]octoxy]benzoyl]oxyphenyl] 4-hexoxybenzoate
CID 58019596
[4-[4-(2-methylbutoxy)phenyl]phenyl] 4-dec-9-enoxybenzoate
CID 67948265
(4-non-8-enoxyphenyl) 4-[4-(2-methylbutoxy)phenyl]benzoate
CID 67948267

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-[(2S)-2-methylbutoxy]benzoyl]oxyphenyl]methylidene]-4-(2-methylprop-2-enoyloxy)butanoic acid?
The IUPAC name of 2-[[4-[4-[(2S)-2-methylbutoxy]benzoyl]oxyphenyl]methylidene]-4-(2-methylprop-2-enoyloxy)butanoic acid (CID 70290713) is 2-[[4-[4-[(2S)-2-methylbutoxy]benzoyl]oxyphenyl]methylidene]-4-(2-methylprop-2-enoyloxy)butanoic acid.
What is the SMILES notation for 2-[[4-[4-[(2S)-2-methylbutoxy]benzoyl]oxyphenyl]methylidene]-4-(2-methylprop-2-enoyloxy)butanoic acid?
The canonical SMILES for 2-[[4-[4-[(2S)-2-methylbutoxy]benzoyl]oxyphenyl]methylidene]-4-(2-methylprop-2-enoyloxy)butanoic acid is C=C(C)C(=O)OCCC(=Cc1ccc(OC(=O)c2ccc(OC[C@@H](C)CC)cc2)cc1)C(=O)O.
What is the InChIKey of 2-[[4-[4-[(2S)-2-methylbutoxy]benzoyl]oxyphenyl]methylidene]-4-(2-methylprop-2-enoyloxy)butanoic acid?
The InChIKey is LBDAVDANUHRFPS-IBGZPJMESA-N. The full InChI is InChI=1S/C27H30O7/c1-5-19(4)17-33-23-12-8-21(9-13-23)27(31)34-24-10-6-20(7-11-24)16-22(25(28)29)14-15-32-26(30)18(2)3/h6-13,16,19H,2,5,14-15,17H2,1,3-4H3,(H,28,29)/t19-/m0/s1.
What are the key properties of 2-[[4-[4-[(2S)-2-methylbutoxy]benzoyl]oxyphenyl]methylidene]-4-(2-methylprop-2-enoyloxy)butanoic acid?
2-[[4-[4-[(2S)-2-methylbutoxy]benzoyl]oxyphenyl]methylidene]-4-(2-methylprop-2-enoyloxy)butanoic acid has a molecular weight of 466.53 g/mol, XLogP of 5.31, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-[(2S)-2-methylbutoxy]benzoyl]oxyphenyl]methylidene]-4-(2-methylprop-2-enoyloxy)butanoic acid is sourced from PubChem (CID 70290713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).