(Z,2Z)-2-benzylidene-4-phenyl-3-phenylmethoxycarbonylbut-3-enoic acid

C25H20O4 — CID 6916903

IUPAC(Z,2Z)-2-benzylidene-4-phenyl-3-phenylmethoxycarbonylbut-3-enoic acid
SMILESO=C(O)C(=C\c1ccccc1)/C(=C/c1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C25H20O4/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/h1-17H,18H2,(H,26,27)/b22-16-,23-17-
InChIKeyNFLJTQOMRLHSGP-IDUDEYGOSA-N
MW384.43 g/mol
LogP4.98
Rot. Bonds7

About (Z,2Z)-2-benzylidene-4-phenyl-3-phenylmethoxycarbonylbut-3-enoic acid

(Z,2Z)-2-benzylidene-4-phenyl-3-phenylmethoxycarbonylbut-3-enoic acid (PubChem CID 6916903) has the molecular formula C25H20O4 and a molecular weight of 384.43 g/mol. Its IUPAC name is (Z,2Z)-2-benzylidene-4-phenyl-3-phenylmethoxycarbonylbut-3-enoic acid.

Molecular Properties

Compound Name(Z,2Z)-2-benzylidene-4-phenyl-3-phenylmethoxycarbonylbut-3-enoic acid
PubChem CID6916903
Molecular FormulaC25H20O4
Molecular Weight384.43 g/mol
Exact Mass384.14
IUPAC Name(Z,2Z)-2-benzylidene-4-phenyl-3-phenylmethoxycarbonylbut-3-enoic acid
SMILESO=C(O)C(=C\c1ccccc1)/C(=C/c1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C25H20O4/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/h1-17H,18H2,(H,26,27)/b22-16-,23-17-
InChIKeyNFLJTQOMRLHSGP-IDUDEYGOSA-N
XLogP4.98
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

3-O-benzyl 1-O-methyl (2Z)-2-benzylidenepropanedioate
CID 14168531
calcium;(Z,2Z)-2-benzylidene-4-phenyl-3-phenylmethoxycarbonylbut-3-enoate;benzoate
CID 6916902
dibenzyl 2-(naphthalen-2-ylmethylidene)propanedioate
CID 164672547
benzyl (E)-2-(2-aminophenyl)-3-phenylprop-2-enoate
CID 135022192
2-benzylidene-3-methoxycarbonyl-4-phenylbut-3-enoic acid
CID 4736767
dibenzyl 2-(thiophen-2-ylmethylidene)propanedioate
CID 12987266
dibenzyl 2-[(6-oxo-1H-pyridazin-4-yl)methylidene]propanedioate
CID 24749935
dibenzyl 2-[(1-benzyl-6-oxopyridazin-4-yl)methylidene]propanedioate
CID 24748773
benzyl (2Z)-2-[(3,4-difluorophenyl)methylidene]-3-oxopentanoate
CID 10758776
4-oxo-3-phenylmethoxycarbonylpent-2-enoic acid
CID 72683342
dibenzyl 2-(ethoxymethylidene)propanedioate
CID 70388369
benzyl 3-(4-bromophenyl)-2-methylprop-2-enoate
CID 174954080

Frequently Asked Questions

What is the IUPAC name of (Z,2Z)-2-benzylidene-4-phenyl-3-phenylmethoxycarbonylbut-3-enoic acid?
The IUPAC name of (Z,2Z)-2-benzylidene-4-phenyl-3-phenylmethoxycarbonylbut-3-enoic acid (CID 6916903) is (Z,2Z)-2-benzylidene-4-phenyl-3-phenylmethoxycarbonylbut-3-enoic acid.
What is the SMILES notation for (Z,2Z)-2-benzylidene-4-phenyl-3-phenylmethoxycarbonylbut-3-enoic acid?
The canonical SMILES for (Z,2Z)-2-benzylidene-4-phenyl-3-phenylmethoxycarbonylbut-3-enoic acid is O=C(O)C(=C\c1ccccc1)/C(=C/c1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of (Z,2Z)-2-benzylidene-4-phenyl-3-phenylmethoxycarbonylbut-3-enoic acid?
The InChIKey is NFLJTQOMRLHSGP-IDUDEYGOSA-N. The full InChI is InChI=1S/C25H20O4/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/h1-17H,18H2,(H,26,27)/b22-16-,23-17-.
What are the key properties of (Z,2Z)-2-benzylidene-4-phenyl-3-phenylmethoxycarbonylbut-3-enoic acid?
(Z,2Z)-2-benzylidene-4-phenyl-3-phenylmethoxycarbonylbut-3-enoic acid has a molecular weight of 384.43 g/mol, XLogP of 4.98, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,2Z)-2-benzylidene-4-phenyl-3-phenylmethoxycarbonylbut-3-enoic acid is sourced from PubChem (CID 6916903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).