bis(2-propan-2-yloxycarbonylphenyl) (E)-but-2-enedioate

C24H24O8 — CID 175019361

IUPACbis(2-propan-2-yloxycarbonylphenyl) (E)-but-2-enedioate
SMILESCC(C)OC(=O)c1ccccc1OC(=O)/C=C/C(=O)Oc1ccccc1C(=O)OC(C)C
InChIInChI=1S/C24H24O8/c1-15(2)29-23(27)17-9-5-7-11-19(17)31-21(25)13-14-22(26)32-20-12-8-6-10-18(20)24(28)30-16(3)4/h5-16H,1-4H3/b14-13+
InChIKeyUAISPXKSCVYZFO-BUHFOSPRSA-N
MW440.45 g/mol
LogP3.88
Rot. Bonds8

About bis(2-propan-2-yloxycarbonylphenyl) (E)-but-2-enedioate

bis(2-propan-2-yloxycarbonylphenyl) (E)-but-2-enedioate (PubChem CID 175019361) has the molecular formula C24H24O8 and a molecular weight of 440.45 g/mol. Its IUPAC name is bis(2-propan-2-yloxycarbonylphenyl) (E)-but-2-enedioate.

Molecular Properties

Compound Namebis(2-propan-2-yloxycarbonylphenyl) (E)-but-2-enedioate
PubChem CID175019361
Molecular FormulaC24H24O8
Molecular Weight440.45 g/mol
Exact Mass440.15
IUPAC Namebis(2-propan-2-yloxycarbonylphenyl) (E)-but-2-enedioate
SMILESCC(C)OC(=O)c1ccccc1OC(=O)/C=C/C(=O)Oc1ccccc1C(=O)OC(C)C
InChIInChI=1S/C24H24O8/c1-15(2)29-23(27)17-9-5-7-11-19(17)31-21(25)13-14-22(26)32-20-12-8-6-10-18(20)24(28)30-16(3)4/h5-16H,1-4H3/b14-13+
InChIKeyUAISPXKSCVYZFO-BUHFOSPRSA-N
XLogP3.88
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.45
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl 2-(2-propan-2-yloxycarbonylphenoxy)carbonyloxybenzoate
CID 66977286
methyl 2-[(E)-3-phenylprop-2-enoyl]oxybenzoate
CID 6232774
propan-2-yl 2-prop-2-enoylperoxycarbonylbenzoate
CID 18506015
propan-2-yl 2-(16-methylheptadecoxy)benzoate
CID 139715395
1-(dimethylamino)ethyl 2-acetyloxybenzoate
CID 21481334
(2-acetylphenyl) 3-methylbut-2-enoate
CID 86069754
2-(2-propan-2-yloxycarbonyloxybenzoyl)benzenecarboperoxoic acid
CID 90214669
2-acetamido-3-(2-propan-2-yloxycarbonylphenoxy)carbonylsulfanylpropanoic acid
CID 76518373
propan-2-yl 2-(2-amino-3,4-dimethylphenoxy)benzoate
CID 153356647
(2-carbamoylphenyl) 3-phenylprop-2-enoate
CID 142713579
2-[4-(4-methylphenyl)-4-oxobut-2-enoyl]oxybenzoic acid
CID 54536962
1-(diethylamino)ethyl 2-acetyloxybenzoate
CID 3014546

Frequently Asked Questions

What is the IUPAC name of bis(2-propan-2-yloxycarbonylphenyl) (E)-but-2-enedioate?
The IUPAC name of bis(2-propan-2-yloxycarbonylphenyl) (E)-but-2-enedioate (CID 175019361) is bis(2-propan-2-yloxycarbonylphenyl) (E)-but-2-enedioate.
What is the SMILES notation for bis(2-propan-2-yloxycarbonylphenyl) (E)-but-2-enedioate?
The canonical SMILES for bis(2-propan-2-yloxycarbonylphenyl) (E)-but-2-enedioate is CC(C)OC(=O)c1ccccc1OC(=O)/C=C/C(=O)Oc1ccccc1C(=O)OC(C)C.
What is the InChIKey of bis(2-propan-2-yloxycarbonylphenyl) (E)-but-2-enedioate?
The InChIKey is UAISPXKSCVYZFO-BUHFOSPRSA-N. The full InChI is InChI=1S/C24H24O8/c1-15(2)29-23(27)17-9-5-7-11-19(17)31-21(25)13-14-22(26)32-20-12-8-6-10-18(20)24(28)30-16(3)4/h5-16H,1-4H3/b14-13+.
What are the key properties of bis(2-propan-2-yloxycarbonylphenyl) (E)-but-2-enedioate?
bis(2-propan-2-yloxycarbonylphenyl) (E)-but-2-enedioate has a molecular weight of 440.45 g/mol, XLogP of 3.88, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-propan-2-yloxycarbonylphenyl) (E)-but-2-enedioate is sourced from PubChem (CID 175019361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).