3-O-benzyl 1-O-methyl (2Z)-2-benzylidenepropanedioate

C18H16O4 — CID 14168531

IUPAC3-O-benzyl 1-O-methyl (2Z)-2-benzylidenepropanedioate
SMILESCOC(=O)/C(=C/c1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C18H16O4/c1-21-17(19)16(12-14-8-4-2-5-9-14)18(20)22-13-15-10-6-3-7-11-15/h2-12H,13H2,1H3/b16-12-
InChIKeyRAAJURUZCXCRPQ-VBKFSLOCSA-N
MW296.32 g/mol
LogP2.99
Rot. Bonds5

About 3-O-benzyl 1-O-methyl (2Z)-2-benzylidenepropanedioate

3-O-benzyl 1-O-methyl (2Z)-2-benzylidenepropanedioate (PubChem CID 14168531) has the molecular formula C18H16O4 and a molecular weight of 296.32 g/mol. Its IUPAC name is 3-O-benzyl 1-O-methyl (2Z)-2-benzylidenepropanedioate.

Molecular Properties

Compound Name3-O-benzyl 1-O-methyl (2Z)-2-benzylidenepropanedioate
PubChem CID14168531
Molecular FormulaC18H16O4
Molecular Weight296.32 g/mol
Exact Mass296.10
IUPAC Name3-O-benzyl 1-O-methyl (2Z)-2-benzylidenepropanedioate
SMILESCOC(=O)/C(=C/c1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C18H16O4/c1-21-17(19)16(12-14-8-4-2-5-9-14)18(20)22-13-15-10-6-3-7-11-15/h2-12H,13H2,1H3/b16-12-
InChIKeyRAAJURUZCXCRPQ-VBKFSLOCSA-N
XLogP2.99
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

(Z,2Z)-2-benzylidene-4-phenyl-3-phenylmethoxycarbonylbut-3-enoic acid
CID 6916903
2-benzylidene-3-methoxycarbonyl-4-phenylbut-3-enoic acid
CID 4736767
dibenzyl 2-(naphthalen-2-ylmethylidene)propanedioate
CID 164672547
methyl 2-benzylidene-3-oxopentanoate
CID 71420847
calcium;(Z,2Z)-2-benzylidene-4-phenyl-3-phenylmethoxycarbonylbut-3-enoate;benzoate
CID 6916902
benzyl (E)-2-(2-aminophenyl)-3-phenylprop-2-enoate
CID 135022192
dimethyl 2-[4-[1,3-dioxo-1,3-bis(phenylmethoxy)propan-2-ylidene]cyclohexa-2,5-dien-1-ylidene]propanedioate
CID 101114631
methyl (Z)-2-(2-chlorobenzoyl)-3-phenylprop-2-enoate
CID 101398974
methyl 4-(2-phenyl-1-phenylmethoxyethenyl)benzoate
CID 67768380
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 3-O-benzyl 1-O-methyl (2Z)-2-benzylidenepropanedioate?
The IUPAC name of 3-O-benzyl 1-O-methyl (2Z)-2-benzylidenepropanedioate (CID 14168531) is 3-O-benzyl 1-O-methyl (2Z)-2-benzylidenepropanedioate.
What is the SMILES notation for 3-O-benzyl 1-O-methyl (2Z)-2-benzylidenepropanedioate?
The canonical SMILES for 3-O-benzyl 1-O-methyl (2Z)-2-benzylidenepropanedioate is COC(=O)/C(=C/c1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of 3-O-benzyl 1-O-methyl (2Z)-2-benzylidenepropanedioate?
The InChIKey is RAAJURUZCXCRPQ-VBKFSLOCSA-N. The full InChI is InChI=1S/C18H16O4/c1-21-17(19)16(12-14-8-4-2-5-9-14)18(20)22-13-15-10-6-3-7-11-15/h2-12H,13H2,1H3/b16-12-.
What are the key properties of 3-O-benzyl 1-O-methyl (2Z)-2-benzylidenepropanedioate?
3-O-benzyl 1-O-methyl (2Z)-2-benzylidenepropanedioate has a molecular weight of 296.32 g/mol, XLogP of 2.99, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-benzyl 1-O-methyl (2Z)-2-benzylidenepropanedioate is sourced from PubChem (CID 14168531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).