1-O-[2-[2-(4-chlorobenzoyl)phenoxy]ethyl] 4-O-(2-prop-2-enoyloxyethyl) butanedioate

C24H23ClO8 — CID 175485181

IUPAC1-O-[2-[2-(4-chlorobenzoyl)phenoxy]ethyl] 4-O-(2-prop-2-enoyloxyethyl) butanedioate
SMILESC=CC(=O)OCCOC(=O)CCC(=O)OCCOc1ccccc1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C24H23ClO8/c1-2-21(26)31-15-16-33-23(28)12-11-22(27)32-14-13-30-20-6-4-3-5-19(20)24(29)17-7-9-18(25)10-8-17/h2-10H,1,11-16H2
InChIKeyVJIROHVUKRKFDO-UHFFFAOYSA-N
MW474.89 g/mol
LogP3.55
Rot. Bonds13

About 1-O-[2-[2-(4-chlorobenzoyl)phenoxy]ethyl] 4-O-(2-prop-2-enoyloxyethyl) butanedioate

1-O-[2-[2-(4-chlorobenzoyl)phenoxy]ethyl] 4-O-(2-prop-2-enoyloxyethyl) butanedioate (PubChem CID 175485181) has the molecular formula C24H23ClO8 and a molecular weight of 474.89 g/mol. Its IUPAC name is 1-O-[2-[2-(4-chlorobenzoyl)phenoxy]ethyl] 4-O-(2-prop-2-enoyloxyethyl) butanedioate.

Molecular Properties

Compound Name1-O-[2-[2-(4-chlorobenzoyl)phenoxy]ethyl] 4-O-(2-prop-2-enoyloxyethyl) butanedioate
PubChem CID175485181
Molecular FormulaC24H23ClO8
Molecular Weight474.89 g/mol
Exact Mass474.11
IUPAC Name1-O-[2-[2-(4-chlorobenzoyl)phenoxy]ethyl] 4-O-(2-prop-2-enoyloxyethyl) butanedioate
SMILESC=CC(=O)OCCOC(=O)CCC(=O)OCCOc1ccccc1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C24H23ClO8/c1-2-21(26)31-15-16-33-23(28)12-11-22(27)32-14-13-30-20-6-4-3-5-19(20)24(29)17-7-9-18(25)10-8-17/h2-10H,1,11-16H2
InChIKeyVJIROHVUKRKFDO-UHFFFAOYSA-N
XLogP3.55
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.89
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

6-(2-benzoylphenoxy)hexyl prop-2-enoate
CID 172762769
(4-chlorophenyl)-(2-propoxyphenyl)methanone
CID 104659114
2-(2-prop-2-enoyloxyethoxy)benzoic acid
CID 18974630
2-(4-benzoyl-2,3-dihydroxyphenoxy)ethyl prop-2-enoate
CID 141065793
2-[2-(2-hydroxyethoxy)phenoxy]ethyl prop-2-enoate
CID 147852586
2-[2-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl prop-2-enoate
CID 54505506
bis[2-[4-(4-chlorobenzoyl)phenoxy]-4-prop-2-enoyloxybutyl] butanedioate
CID 175485173
zinc;phthalate;2-prop-2-enoyloxyethyl 3-prop-2-enoyloxypropanoate
CID 159790873
3-(2-acetylphenoxy)propyl prop-2-enoate
CID 142301416
[4-[2-(2-chlorophenoxy)ethoxy]phenyl]-(4-chlorophenyl)methanone
CID 7919222
phthalic acid;2-prop-2-enoyloxyethyl prop-2-enoate
CID 162086806
2-(2,3-diaminophenoxy)ethyl prop-2-enoate
CID 141212699

Frequently Asked Questions

What is the IUPAC name of 1-O-[2-[2-(4-chlorobenzoyl)phenoxy]ethyl] 4-O-(2-prop-2-enoyloxyethyl) butanedioate?
The IUPAC name of 1-O-[2-[2-(4-chlorobenzoyl)phenoxy]ethyl] 4-O-(2-prop-2-enoyloxyethyl) butanedioate (CID 175485181) is 1-O-[2-[2-(4-chlorobenzoyl)phenoxy]ethyl] 4-O-(2-prop-2-enoyloxyethyl) butanedioate.
What is the SMILES notation for 1-O-[2-[2-(4-chlorobenzoyl)phenoxy]ethyl] 4-O-(2-prop-2-enoyloxyethyl) butanedioate?
The canonical SMILES for 1-O-[2-[2-(4-chlorobenzoyl)phenoxy]ethyl] 4-O-(2-prop-2-enoyloxyethyl) butanedioate is C=CC(=O)OCCOC(=O)CCC(=O)OCCOc1ccccc1C(=O)c1ccc(Cl)cc1.
What is the InChIKey of 1-O-[2-[2-(4-chlorobenzoyl)phenoxy]ethyl] 4-O-(2-prop-2-enoyloxyethyl) butanedioate?
The InChIKey is VJIROHVUKRKFDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClO8/c1-2-21(26)31-15-16-33-23(28)12-11-22(27)32-14-13-30-20-6-4-3-5-19(20)24(29)17-7-9-18(25)10-8-17/h2-10H,1,11-16H2.
What are the key properties of 1-O-[2-[2-(4-chlorobenzoyl)phenoxy]ethyl] 4-O-(2-prop-2-enoyloxyethyl) butanedioate?
1-O-[2-[2-(4-chlorobenzoyl)phenoxy]ethyl] 4-O-(2-prop-2-enoyloxyethyl) butanedioate has a molecular weight of 474.89 g/mol, XLogP of 3.55, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[2-[2-(4-chlorobenzoyl)phenoxy]ethyl] 4-O-(2-prop-2-enoyloxyethyl) butanedioate is sourced from PubChem (CID 175485181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).