4-O-[[4-[[(Z)-4-methoxy-4-oxobut-2-enoyl]oxymethyl]phenyl]methyl] 1-O-methyl (Z)-but-2-enedioate

C18H18O8 — CID 102439489

IUPAC4-O-[[4-[[(Z)-4-methoxy-4-oxobut-2-enoyl]oxymethyl]phenyl]methyl] 1-O-methyl (Z)-but-2-enedioate
SMILESCOC(=O)/C=C\C(=O)OCc1ccc(COC(=O)/C=C\C(=O)OC)cc1
InChIInChI=1S/C18H18O8/c1-23-15(19)7-9-17(21)25-11-13-3-5-14(6-4-13)12-26-18(22)10-8-16(20)24-2/h3-10H,11-12H2,1-2H3/b9-7-,10-8-
InChIKeyIEJAIKUGKHGSIN-XOHWUJONSA-N
MW362.33 g/mol
LogP1.23
Rot. Bonds8

About 4-O-[[4-[[(Z)-4-methoxy-4-oxobut-2-enoyl]oxymethyl]phenyl]methyl] 1-O-methyl (Z)-but-2-enedioate

4-O-[[4-[[(Z)-4-methoxy-4-oxobut-2-enoyl]oxymethyl]phenyl]methyl] 1-O-methyl (Z)-but-2-enedioate (PubChem CID 102439489) has the molecular formula C18H18O8 and a molecular weight of 362.33 g/mol. Its IUPAC name is 4-O-[[4-[[(Z)-4-methoxy-4-oxobut-2-enoyl]oxymethyl]phenyl]methyl] 1-O-methyl (Z)-but-2-enedioate.

Molecular Properties

Compound Name4-O-[[4-[[(Z)-4-methoxy-4-oxobut-2-enoyl]oxymethyl]phenyl]methyl] 1-O-methyl (Z)-but-2-enedioate
PubChem CID102439489
Molecular FormulaC18H18O8
Molecular Weight362.33 g/mol
Exact Mass362.10
IUPAC Name4-O-[[4-[[(Z)-4-methoxy-4-oxobut-2-enoyl]oxymethyl]phenyl]methyl] 1-O-methyl (Z)-but-2-enedioate
SMILESCOC(=O)/C=C\C(=O)OCc1ccc(COC(=O)/C=C\C(=O)OC)cc1
InChIInChI=1S/C18H18O8/c1-23-15(19)7-9-17(21)25-11-13-3-5-14(6-4-13)12-26-18(22)10-8-16(20)24-2/h3-10H,11-12H2,1-2H3/b9-7-,10-8-
InChIKeyIEJAIKUGKHGSIN-XOHWUJONSA-N
XLogP1.23
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.33
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-O-[[4-[[(Z)-4-methoxy-4-oxobut-2-enoyl]oxymethyl]phenyl]methyl] 1-O-methyl (Z)-but-2-enedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

bis[(4-chlorophenyl)methyl] but-2-enedioate
CID 54391638
benzyl (E)-3-methoxyprop-2-enoate
CID 23124979
4-oxo-4-phenylmethoxybut-2-enoate
CID 53421494
benzyl (E)-but-2-enoate
CID 5356259
azane;4-oxo-4-phenylmethoxybut-2-enoic acid
CID 77366810
dibenzyl (Z)-but-2-enedioate;diphenyl (Z)-but-2-enedioate
CID 160774605
1-O-benzyl 4-O-fluoro (E)-but-2-enedioate
CID 174410585
4-O-[(4-methoxyphenyl)methyl] 1-O-(4-methylpentyl) (E)-but-2-enedioate
CID 91715760
1-O,1-O-dibenzyl 4-O-methyl (E)-but-3-ene-1,1,4-tricarboxylate
CID 164679144
bis[[4-[tris(3-methylbutyl)silyl]phenyl]methyl] (E)-but-2-enedioate
CID 139703204
benzyl (E)-3-aminoprop-2-enoate
CID 12649137
methane;bis((Z)-4-oxo-4-phenylmethoxybut-2-enoate);tin(2+)
CID 101318155

Frequently Asked Questions

What is the IUPAC name of 4-O-[[4-[[(Z)-4-methoxy-4-oxobut-2-enoyl]oxymethyl]phenyl]methyl] 1-O-methyl (Z)-but-2-enedioate?
The IUPAC name of 4-O-[[4-[[(Z)-4-methoxy-4-oxobut-2-enoyl]oxymethyl]phenyl]methyl] 1-O-methyl (Z)-but-2-enedioate (CID 102439489) is 4-O-[[4-[[(Z)-4-methoxy-4-oxobut-2-enoyl]oxymethyl]phenyl]methyl] 1-O-methyl (Z)-but-2-enedioate.
What is the SMILES notation for 4-O-[[4-[[(Z)-4-methoxy-4-oxobut-2-enoyl]oxymethyl]phenyl]methyl] 1-O-methyl (Z)-but-2-enedioate?
The canonical SMILES for 4-O-[[4-[[(Z)-4-methoxy-4-oxobut-2-enoyl]oxymethyl]phenyl]methyl] 1-O-methyl (Z)-but-2-enedioate is COC(=O)/C=C\C(=O)OCc1ccc(COC(=O)/C=C\C(=O)OC)cc1.
What is the InChIKey of 4-O-[[4-[[(Z)-4-methoxy-4-oxobut-2-enoyl]oxymethyl]phenyl]methyl] 1-O-methyl (Z)-but-2-enedioate?
The InChIKey is IEJAIKUGKHGSIN-XOHWUJONSA-N. The full InChI is InChI=1S/C18H18O8/c1-23-15(19)7-9-17(21)25-11-13-3-5-14(6-4-13)12-26-18(22)10-8-16(20)24-2/h3-10H,11-12H2,1-2H3/b9-7-,10-8-.
What are the key properties of 4-O-[[4-[[(Z)-4-methoxy-4-oxobut-2-enoyl]oxymethyl]phenyl]methyl] 1-O-methyl (Z)-but-2-enedioate?
4-O-[[4-[[(Z)-4-methoxy-4-oxobut-2-enoyl]oxymethyl]phenyl]methyl] 1-O-methyl (Z)-but-2-enedioate has a molecular weight of 362.33 g/mol, XLogP of 1.23, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[[4-[[(Z)-4-methoxy-4-oxobut-2-enoyl]oxymethyl]phenyl]methyl] 1-O-methyl (Z)-but-2-enedioate is sourced from PubChem (CID 102439489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).