diphenyl 2-(2,4-dioxooxetan-3-ylidene)propanedioate

C18H10O7 — CID 87196499

IUPACdiphenyl 2-(2,4-dioxooxetan-3-ylidene)propanedioate
SMILESO=C1OC(=O)C1=C(C(=O)Oc1ccccc1)C(=O)Oc1ccccc1
InChIInChI=1S/C18H10O7/c19-15(23-11-7-3-1-4-8-11)13(14-17(21)25-18(14)22)16(20)24-12-9-5-2-6-10-12/h1-10H
InChIKeyJNXIKBUDTCBALE-UHFFFAOYSA-N
MW338.27 g/mol
LogP1.58
Rot. Bonds4

About diphenyl 2-(2,4-dioxooxetan-3-ylidene)propanedioate

diphenyl 2-(2,4-dioxooxetan-3-ylidene)propanedioate (PubChem CID 87196499) has the molecular formula C18H10O7 and a molecular weight of 338.27 g/mol. Its IUPAC name is diphenyl 2-(2,4-dioxooxetan-3-ylidene)propanedioate.

Molecular Properties

Compound Namediphenyl 2-(2,4-dioxooxetan-3-ylidene)propanedioate
PubChem CID87196499
Molecular FormulaC18H10O7
Molecular Weight338.27 g/mol
Exact Mass338.04
IUPAC Namediphenyl 2-(2,4-dioxooxetan-3-ylidene)propanedioate
SMILESO=C1OC(=O)C1=C(C(=O)Oc1ccccc1)C(=O)Oc1ccccc1
InChIInChI=1S/C18H10O7/c19-15(23-11-7-3-1-4-8-11)13(14-17(21)25-18(14)22)16(20)24-12-9-5-2-6-10-12/h1-10H
InChIKeyJNXIKBUDTCBALE-UHFFFAOYSA-N
XLogP1.58
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.27
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

diphenyl oxalate;ethane
CID 162013592
2-O-chloro 1-O-phenyl oxalate
CID 54251565
phenyl 2-phenoxyprop-2-enoate
CID 141223374
phenyl 2-iodoprop-2-enoate
CID 71551534
phenyl 2,3-dioxobutanoate
CID 125499632
phenyl 3,3-dichloro-2-methylidenebutanoate
CID 19901659
phenyl 2-oxo-3-phenylpropanoate
CID 57172801
2-methylprop-2-enoic acid;phenyl 2-methylprop-2-enoate
CID 69302463
2-O-(2,3,4,5,6-pentachlorophenyl) 1-O-phenyl oxalate
CID 5314987
phenyl N-sulfanylidenecarbamate
CID 13221372
3-phenoxycarbonylbut-3-enoic acid
CID 23499954
λ2-plumbane;phenyl 2-methyl-3-phenylbut-2-enoate
CID 173366495

Frequently Asked Questions

What is the IUPAC name of diphenyl 2-(2,4-dioxooxetan-3-ylidene)propanedioate?
The IUPAC name of diphenyl 2-(2,4-dioxooxetan-3-ylidene)propanedioate (CID 87196499) is diphenyl 2-(2,4-dioxooxetan-3-ylidene)propanedioate.
What is the SMILES notation for diphenyl 2-(2,4-dioxooxetan-3-ylidene)propanedioate?
The canonical SMILES for diphenyl 2-(2,4-dioxooxetan-3-ylidene)propanedioate is O=C1OC(=O)C1=C(C(=O)Oc1ccccc1)C(=O)Oc1ccccc1.
What is the InChIKey of diphenyl 2-(2,4-dioxooxetan-3-ylidene)propanedioate?
The InChIKey is JNXIKBUDTCBALE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10O7/c19-15(23-11-7-3-1-4-8-11)13(14-17(21)25-18(14)22)16(20)24-12-9-5-2-6-10-12/h1-10H.
What are the key properties of diphenyl 2-(2,4-dioxooxetan-3-ylidene)propanedioate?
diphenyl 2-(2,4-dioxooxetan-3-ylidene)propanedioate has a molecular weight of 338.27 g/mol, XLogP of 1.58, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diphenyl 2-(2,4-dioxooxetan-3-ylidene)propanedioate is sourced from PubChem (CID 87196499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).