calcium;(Z,2Z)-2-benzylidene-4-phenyl-3-phenylmethoxycarbonylbut-3-enoate;benzoate

C32H24CaO6 — CID 6916902

IUPACcalcium;(Z,2Z)-2-benzylidene-4-phenyl-3-phenylmethoxycarbonylbut-3-enoate;benzoate
SMILESO=C([O-])C(=C\c1ccccc1)/C(=C/c1ccccc1)C(=O)OCc1ccccc1.O=C([O-])c1ccccc1.[Ca+2]
InChIInChI=1S/C25H20O4.C7H6O2.Ca/c26-24(27)22(16-19-10-4-1-5-11-19)23(17-20-12-6-2-7-13-20)25(28)29-18-21-14-8-3-9-15-21;8-7(9)6-4-2-1-3-5-6;/h1-17H,18H2,(H,26,27);1-5H,(H,8,9);/q;;+2/p-2/b22-16-,23-17-;;
InChIKeyYVFZWQNSTMJGKP-PBINIOGQSA-L
MW544.62 g/mol
LogP3.32
Rot. Bonds8

About calcium;(Z,2Z)-2-benzylidene-4-phenyl-3-phenylmethoxycarbonylbut-3-enoate;benzoate

calcium;(Z,2Z)-2-benzylidene-4-phenyl-3-phenylmethoxycarbonylbut-3-enoate;benzoate (PubChem CID 6916902) has the molecular formula C32H24CaO6 and a molecular weight of 544.62 g/mol. Its IUPAC name is calcium;(Z,2Z)-2-benzylidene-4-phenyl-3-phenylmethoxycarbonylbut-3-enoate;benzoate.

Molecular Properties

Compound Namecalcium;(Z,2Z)-2-benzylidene-4-phenyl-3-phenylmethoxycarbonylbut-3-enoate;benzoate
PubChem CID6916902
Molecular FormulaC32H24CaO6
Molecular Weight544.62 g/mol
Exact Mass544.12
IUPAC Namecalcium;(Z,2Z)-2-benzylidene-4-phenyl-3-phenylmethoxycarbonylbut-3-enoate;benzoate
SMILESO=C([O-])C(=C\c1ccccc1)/C(=C/c1ccccc1)C(=O)OCc1ccccc1.O=C([O-])c1ccccc1.[Ca+2]
InChIInChI=1S/C25H20O4.C7H6O2.Ca/c26-24(27)22(16-19-10-4-1-5-11-19)23(17-20-12-6-2-7-13-20)25(28)29-18-21-14-8-3-9-15-21;8-7(9)6-4-2-1-3-5-6;/h1-17H,18H2,(H,26,27);1-5H,(H,8,9);/q;;+2/p-2/b22-16-,23-17-;;
InChIKeyYVFZWQNSTMJGKP-PBINIOGQSA-L
XLogP3.32
TPSA106.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.62
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(Z,2Z)-2-benzylidene-4-phenyl-3-phenylmethoxycarbonylbut-3-enoic acid
CID 6916903
3-O-benzyl 1-O-methyl (2Z)-2-benzylidenepropanedioate
CID 14168531
dibenzyl 2-(naphthalen-2-ylmethylidene)propanedioate
CID 164672547
benzyl (E)-2-(2-aminophenyl)-3-phenylprop-2-enoate
CID 135022192
[(Z)-1,2-diphenylethenoxy]methylbenzene
CID 134952285
benzyl 2,8-dioxo-8-phenyloctanoate
CID 134392623
2-carboxy-3-phenylprop-2-enoate
CID 5248661
calcium dibenzoate
CID 90470399
dibenzyl 2-(thiophen-2-ylmethylidene)propanedioate
CID 12987266
dibenzyl 2-[(6-oxo-1H-pyridazin-4-yl)methylidene]propanedioate
CID 24749935
copper(1+);2-phenylmethoxycarbonylbenzoate
CID 158888431
ethyl (E)-2-benzoyl-3-phenylprop-2-enoate
CID 5378099

Frequently Asked Questions

What is the IUPAC name of calcium;(Z,2Z)-2-benzylidene-4-phenyl-3-phenylmethoxycarbonylbut-3-enoate;benzoate?
The IUPAC name of calcium;(Z,2Z)-2-benzylidene-4-phenyl-3-phenylmethoxycarbonylbut-3-enoate;benzoate (CID 6916902) is calcium;(Z,2Z)-2-benzylidene-4-phenyl-3-phenylmethoxycarbonylbut-3-enoate;benzoate.
What is the SMILES notation for calcium;(Z,2Z)-2-benzylidene-4-phenyl-3-phenylmethoxycarbonylbut-3-enoate;benzoate?
The canonical SMILES for calcium;(Z,2Z)-2-benzylidene-4-phenyl-3-phenylmethoxycarbonylbut-3-enoate;benzoate is O=C([O-])C(=C\c1ccccc1)/C(=C/c1ccccc1)C(=O)OCc1ccccc1.O=C([O-])c1ccccc1.[Ca+2].
What is the InChIKey of calcium;(Z,2Z)-2-benzylidene-4-phenyl-3-phenylmethoxycarbonylbut-3-enoate;benzoate?
The InChIKey is YVFZWQNSTMJGKP-PBINIOGQSA-L. The full InChI is InChI=1S/C25H20O4.C7H6O2.Ca/c26-24(27)22(16-19-10-4-1-5-11-19)23(17-20-12-6-2-7-13-20)25(28)29-18-21-14-8-3-9-15-21;8-7(9)6-4-2-1-3-5-6;/h1-17H,18H2,(H,26,27);1-5H,(H,8,9);/q;;+2/p-2/b22-16-,23-17-;;.
What are the key properties of calcium;(Z,2Z)-2-benzylidene-4-phenyl-3-phenylmethoxycarbonylbut-3-enoate;benzoate?
calcium;(Z,2Z)-2-benzylidene-4-phenyl-3-phenylmethoxycarbonylbut-3-enoate;benzoate has a molecular weight of 544.62 g/mol, XLogP of 3.32, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;(Z,2Z)-2-benzylidene-4-phenyl-3-phenylmethoxycarbonylbut-3-enoate;benzoate is sourced from PubChem (CID 6916902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).