(E)-2,3-bis[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]prop-2-enoic acid

C25H28O6 — CID 135071061

IUPAC(E)-2,3-bis[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]prop-2-enoic acid
SMILESCC(C)(C)OC(=O)c1ccc(/C=C(/C(=O)O)c2ccc(C(=O)OC(C)(C)C)cc2)cc1
InChIInChI=1S/C25H28O6/c1-24(2,3)30-22(28)18-9-7-16(8-10-18)15-20(21(26)27)17-11-13-19(14-12-17)23(29)31-25(4,5)6/h7-15H,1-6H3,(H,26,27)/b20-15+
InChIKeyLIRCKUAWZPHXRA-HMMYKYKNSA-N
MW424.49 g/mol
LogP5.22
Rot. Bonds5

About (E)-2,3-bis[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]prop-2-enoic acid

(E)-2,3-bis[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]prop-2-enoic acid (PubChem CID 135071061) has the molecular formula C25H28O6 and a molecular weight of 424.49 g/mol. Its IUPAC name is (E)-2,3-bis[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2,3-bis[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]prop-2-enoic acid
PubChem CID135071061
Molecular FormulaC25H28O6
Molecular Weight424.49 g/mol
Exact Mass424.19
IUPAC Name(E)-2,3-bis[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]prop-2-enoic acid
SMILESCC(C)(C)OC(=O)c1ccc(/C=C(/C(=O)O)c2ccc(C(=O)OC(C)(C)C)cc2)cc1
InChIInChI=1S/C25H28O6/c1-24(2,3)30-22(28)18-9-7-16(8-10-18)15-20(21(26)27)17-11-13-19(14-12-17)23(29)31-25(4,5)6/h7-15H,1-6H3,(H,26,27)/b20-15+
InChIKeyLIRCKUAWZPHXRA-HMMYKYKNSA-N
XLogP5.22
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.49
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2,3-bis(4-ethylphenyl)prop-2-enoic acid
CID 83953215
ditert-butyl benzene-1,4-dicarboxylate;hydrazine
CID 70440346
tert-butyl 4-(2-cyanoethenyl)benzoate
CID 169484255
tert-butyl 4-[(Z)-2-(4-bromophenyl)ethenyl]benzoate
CID 18647963
(Z)-3-(4-tert-butylphenyl)-2-phenylprop-2-enoic acid
CID 43344010
tert-butyl 4-(3-hydroxyprop-1-enyl)benzoate
CID 169454130
(Z)-2,3-bis(4-chlorophenyl)prop-2-enoic acid
CID 6276844
4-[(Z)-2-carboxy-2-(4-chlorophenyl)ethenyl]benzoic acid
CID 83955767
CID 162139404
CID 162139404
tert-butyl 4-(3-bromoprop-1-enyl)benzoate
CID 169476341
tert-butyl 4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]carbamoylamino]benzoate
CID 25179118
actinium;(E)-2-(4-hydroxyphenyl)-3-(4-methylphenyl)prop-2-enoic acid
CID 59099672

Frequently Asked Questions

What is the IUPAC name of (E)-2,3-bis[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-2,3-bis[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]prop-2-enoic acid (CID 135071061) is (E)-2,3-bis[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-2,3-bis[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-2,3-bis[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]prop-2-enoic acid is CC(C)(C)OC(=O)c1ccc(/C=C(/C(=O)O)c2ccc(C(=O)OC(C)(C)C)cc2)cc1.
What is the InChIKey of (E)-2,3-bis[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]prop-2-enoic acid?
The InChIKey is LIRCKUAWZPHXRA-HMMYKYKNSA-N. The full InChI is InChI=1S/C25H28O6/c1-24(2,3)30-22(28)18-9-7-16(8-10-18)15-20(21(26)27)17-11-13-19(14-12-17)23(29)31-25(4,5)6/h7-15H,1-6H3,(H,26,27)/b20-15+.
What are the key properties of (E)-2,3-bis[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]prop-2-enoic acid?
(E)-2,3-bis[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]prop-2-enoic acid has a molecular weight of 424.49 g/mol, XLogP of 5.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2,3-bis[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 135071061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).