trimethyl (Z,2S)-2-(3-chlorophenyl)-4-[(E)-3-phenylprop-2-enoyl]oxybut-3-ene-1,1,4-tricarboxylate

C25H23ClO8 — CID 102028624

IUPACtrimethyl (Z,2S)-2-(3-chlorophenyl)-4-[(E)-3-phenylprop-2-enoyl]oxybut-3-ene-1,1,4-tricarboxylate
SMILESCOC(=O)/C(=C/[C@H](c1cccc(Cl)c1)C(C(=O)OC)C(=O)OC)OC(=O)/C=C/c1ccccc1
InChIInChI=1S/C25H23ClO8/c1-31-23(28)20(34-21(27)13-12-16-8-5-4-6-9-16)15-19(17-10-7-11-18(26)14-17)22(24(29)32-2)25(30)33-3/h4-15,19,22H,1-3H3/b13-12+,20-15-/t19-/m1/s1
InChIKeyPHXJESBIABWRIJ-YKCFETMWSA-N
MW486.90 g/mol
LogP3.70
Rot. Bonds9

About trimethyl (Z,2S)-2-(3-chlorophenyl)-4-[(E)-3-phenylprop-2-enoyl]oxybut-3-ene-1,1,4-tricarboxylate

trimethyl (Z,2S)-2-(3-chlorophenyl)-4-[(E)-3-phenylprop-2-enoyl]oxybut-3-ene-1,1,4-tricarboxylate (PubChem CID 102028624) has the molecular formula C25H23ClO8 and a molecular weight of 486.90 g/mol. Its IUPAC name is trimethyl (Z,2S)-2-(3-chlorophenyl)-4-[(E)-3-phenylprop-2-enoyl]oxybut-3-ene-1,1,4-tricarboxylate.

Molecular Properties

Compound Nametrimethyl (Z,2S)-2-(3-chlorophenyl)-4-[(E)-3-phenylprop-2-enoyl]oxybut-3-ene-1,1,4-tricarboxylate
PubChem CID102028624
Molecular FormulaC25H23ClO8
Molecular Weight486.90 g/mol
Exact Mass486.11
IUPAC Nametrimethyl (Z,2S)-2-(3-chlorophenyl)-4-[(E)-3-phenylprop-2-enoyl]oxybut-3-ene-1,1,4-tricarboxylate
SMILESCOC(=O)/C(=C/[C@H](c1cccc(Cl)c1)C(C(=O)OC)C(=O)OC)OC(=O)/C=C/c1ccccc1
InChIInChI=1S/C25H23ClO8/c1-31-23(28)20(34-21(27)13-12-16-8-5-4-6-9-16)15-19(17-10-7-11-18(26)14-17)22(24(29)32-2)25(30)33-3/h4-15,19,22H,1-3H3/b13-12+,20-15-/t19-/m1/s1
InChIKeyPHXJESBIABWRIJ-YKCFETMWSA-N
XLogP3.70
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.90
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

dimethyl 2-[(E)-1-(4-chlorophenyl)-3-phenylprop-2-enyl]propanedioate
CID 102041385
dimethyl (2R,3R)-2,3-bis[[(E)-3-phenylprop-2-enoyl]oxy]butanedioate
CID 10343064
[2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-(3-chlorophenyl)prop-2-enoate
CID 3925600
methyl 2-methoxy-4-oxo-6-phenylhexa-2,5-dienoate
CID 90880390
methyl 2-(tert-butylsulfonylamino)-2-(3-chlorophenyl)acetate
CID 71541213
methyl 3-[4-(2-phenylethenyl)phenyl]prop-2-enoate
CID 622059
acetyl 3-phenylprop-2-enoate
CID 57206996
2,3-dihydroxy-4-oxo-4-(3-phenylprop-2-enoyloxy)butanoic acid
CID 161032725
methyl 2-amino-3-(3-phenylprop-2-enoyloxy)propanoate
CID 54051865
methyl 2-[(S)-(3-chlorophenyl)-fluoromethyl]prop-2-enoate
CID 125474605
methyl 3-[3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonylphenyl]prop-2-enoate
CID 67010293
2-(3-chlorophenyl)-2-hydrazinylacetic acid
CID 82125968

Frequently Asked Questions

What is the IUPAC name of trimethyl (Z,2S)-2-(3-chlorophenyl)-4-[(E)-3-phenylprop-2-enoyl]oxybut-3-ene-1,1,4-tricarboxylate?
The IUPAC name of trimethyl (Z,2S)-2-(3-chlorophenyl)-4-[(E)-3-phenylprop-2-enoyl]oxybut-3-ene-1,1,4-tricarboxylate (CID 102028624) is trimethyl (Z,2S)-2-(3-chlorophenyl)-4-[(E)-3-phenylprop-2-enoyl]oxybut-3-ene-1,1,4-tricarboxylate.
What is the SMILES notation for trimethyl (Z,2S)-2-(3-chlorophenyl)-4-[(E)-3-phenylprop-2-enoyl]oxybut-3-ene-1,1,4-tricarboxylate?
The canonical SMILES for trimethyl (Z,2S)-2-(3-chlorophenyl)-4-[(E)-3-phenylprop-2-enoyl]oxybut-3-ene-1,1,4-tricarboxylate is COC(=O)/C(=C/[C@H](c1cccc(Cl)c1)C(C(=O)OC)C(=O)OC)OC(=O)/C=C/c1ccccc1.
What is the InChIKey of trimethyl (Z,2S)-2-(3-chlorophenyl)-4-[(E)-3-phenylprop-2-enoyl]oxybut-3-ene-1,1,4-tricarboxylate?
The InChIKey is PHXJESBIABWRIJ-YKCFETMWSA-N. The full InChI is InChI=1S/C25H23ClO8/c1-31-23(28)20(34-21(27)13-12-16-8-5-4-6-9-16)15-19(17-10-7-11-18(26)14-17)22(24(29)32-2)25(30)33-3/h4-15,19,22H,1-3H3/b13-12+,20-15-/t19-/m1/s1.
What are the key properties of trimethyl (Z,2S)-2-(3-chlorophenyl)-4-[(E)-3-phenylprop-2-enoyl]oxybut-3-ene-1,1,4-tricarboxylate?
trimethyl (Z,2S)-2-(3-chlorophenyl)-4-[(E)-3-phenylprop-2-enoyl]oxybut-3-ene-1,1,4-tricarboxylate has a molecular weight of 486.90 g/mol, XLogP of 3.70, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl (Z,2S)-2-(3-chlorophenyl)-4-[(E)-3-phenylprop-2-enoyl]oxybut-3-ene-1,1,4-tricarboxylate is sourced from PubChem (CID 102028624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).