bis[2-[4-(4-chlorobenzoyl)phenoxy]-4-prop-2-enoyloxybutyl] butanedioate

C44H40Cl2O12 — CID 175485173

IUPACbis[2-[4-(4-chlorobenzoyl)phenoxy]-4-prop-2-enoyloxybutyl] butanedioate
SMILESC=CC(=O)OCCC(COC(=O)CCC(=O)OCC(CCOC(=O)C=C)Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1)Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C44H40Cl2O12/c1-3-39(47)53-25-23-37(57-35-17-9-31(10-18-35)43(51)29-5-13-33(45)14-6-29)27-55-41(49)21-22-42(50)56-28-38(24-26-54-40(48)4-2)58-36-19-11-32(12-20-36)44(52)30-7-15-34(46)16-8-30/h3-20,37-38H,1-2,21-28H2
InChIKeyYGEWUIRBXFNRSN-UHFFFAOYSA-N
MW831.70 g/mol
LogP7.76
Rot. Bonds23

About bis[2-[4-(4-chlorobenzoyl)phenoxy]-4-prop-2-enoyloxybutyl] butanedioate

bis[2-[4-(4-chlorobenzoyl)phenoxy]-4-prop-2-enoyloxybutyl] butanedioate (PubChem CID 175485173) has the molecular formula C44H40Cl2O12 and a molecular weight of 831.70 g/mol. Its IUPAC name is bis[2-[4-(4-chlorobenzoyl)phenoxy]-4-prop-2-enoyloxybutyl] butanedioate.

Molecular Properties

Compound Namebis[2-[4-(4-chlorobenzoyl)phenoxy]-4-prop-2-enoyloxybutyl] butanedioate
PubChem CID175485173
Molecular FormulaC44H40Cl2O12
Molecular Weight831.70 g/mol
Exact Mass830.19
IUPAC Namebis[2-[4-(4-chlorobenzoyl)phenoxy]-4-prop-2-enoyloxybutyl] butanedioate
SMILESC=CC(=O)OCCC(COC(=O)CCC(=O)OCC(CCOC(=O)C=C)Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1)Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C44H40Cl2O12/c1-3-39(47)53-25-23-37(57-35-17-9-31(10-18-35)43(51)29-5-13-33(45)14-6-29)27-55-41(49)21-22-42(50)56-28-38(24-26-54-40(48)4-2)58-36-19-11-32(12-20-36)44(52)30-7-15-34(46)16-8-30/h3-20,37-38H,1-2,21-28H2
InChIKeyYGEWUIRBXFNRSN-UHFFFAOYSA-N
XLogP7.76
TPSA157.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds23
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500831.70
LogP ≤ 57.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

4-oxo-4-[2-phenoxy-3-(2-prop-2-enoyloxyethoxy)propoxy]butanoic acid
CID 20588159
1-O-[2-[2-(4-chlorobenzoyl)phenoxy]ethyl] 4-O-(2-prop-2-enoyloxyethyl) butanedioate
CID 175485181
[4-(4-chlorophenyl)phenyl] 4-prop-2-enoyloxybutanoate
CID 166069257
4-[4-(2-methyl-6-prop-2-enoyloxyhexoxy)-4-oxobutanoyl]oxybenzoic acid
CID 134236367
4-[3-[2-(4-benzoylphenoxy)acetyl]oxy-2-hydroxypropoxy]butyl prop-2-enoate
CID 58385532
2-[4-(4-methoxybenzoyl)phenoxy]ethyl prop-2-enoate
CID 67393291
3-(4-benzoylphenoxy)carbonyloxypropyl prop-2-enoate
CID 22892324
4-[2,3-di(prop-2-enoyloxy)propoxy]benzoic acid
CID 122419882
[4-[4-(prop-2-enoyloxymethyl)benzoyl]phenyl]methyl prop-2-enoate
CID 171722962
2-[2-[1-[2-(4-benzoylphenoxy)ethoxy]ethoxy]ethoxy]ethyl prop-2-enoate
CID 134268276
(3R)-3-[4-(4-chlorobenzoyl)phenoxy]butan-2-one
CID 94185711
methyl 2-[4-(4-chlorobenzoyl)phenoxy]hexanoate
CID 146594128

Frequently Asked Questions

What is the IUPAC name of bis[2-[4-(4-chlorobenzoyl)phenoxy]-4-prop-2-enoyloxybutyl] butanedioate?
The IUPAC name of bis[2-[4-(4-chlorobenzoyl)phenoxy]-4-prop-2-enoyloxybutyl] butanedioate (CID 175485173) is bis[2-[4-(4-chlorobenzoyl)phenoxy]-4-prop-2-enoyloxybutyl] butanedioate.
What is the SMILES notation for bis[2-[4-(4-chlorobenzoyl)phenoxy]-4-prop-2-enoyloxybutyl] butanedioate?
The canonical SMILES for bis[2-[4-(4-chlorobenzoyl)phenoxy]-4-prop-2-enoyloxybutyl] butanedioate is C=CC(=O)OCCC(COC(=O)CCC(=O)OCC(CCOC(=O)C=C)Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1)Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of bis[2-[4-(4-chlorobenzoyl)phenoxy]-4-prop-2-enoyloxybutyl] butanedioate?
The InChIKey is YGEWUIRBXFNRSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H40Cl2O12/c1-3-39(47)53-25-23-37(57-35-17-9-31(10-18-35)43(51)29-5-13-33(45)14-6-29)27-55-41(49)21-22-42(50)56-28-38(24-26-54-40(48)4-2)58-36-19-11-32(12-20-36)44(52)30-7-15-34(46)16-8-30/h3-20,37-38H,1-2,21-28H2.
What are the key properties of bis[2-[4-(4-chlorobenzoyl)phenoxy]-4-prop-2-enoyloxybutyl] butanedioate?
bis[2-[4-(4-chlorobenzoyl)phenoxy]-4-prop-2-enoyloxybutyl] butanedioate has a molecular weight of 831.70 g/mol, XLogP of 7.76, 23 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-[4-(4-chlorobenzoyl)phenoxy]-4-prop-2-enoyloxybutyl] butanedioate is sourced from PubChem (CID 175485173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).