[4-(4-chlorophenyl)phenyl] 4-prop-2-enoyloxybutanoate

C19H17ClO4 — CID 166069257

IUPAC[4-(4-chlorophenyl)phenyl] 4-prop-2-enoyloxybutanoate
SMILESC=CC(=O)OCCCC(=O)Oc1ccc(-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C19H17ClO4/c1-2-18(21)23-13-3-4-19(22)24-17-11-7-15(8-12-17)14-5-9-16(20)10-6-14/h2,5-12H,1,3-4,13H2
InChIKeyXDVHSMLXACPXMG-UHFFFAOYSA-N
MW344.79 g/mol
LogP4.42
Rot. Bonds7

About [4-(4-chlorophenyl)phenyl] 4-prop-2-enoyloxybutanoate

[4-(4-chlorophenyl)phenyl] 4-prop-2-enoyloxybutanoate (PubChem CID 166069257) has the molecular formula C19H17ClO4 and a molecular weight of 344.79 g/mol. Its IUPAC name is [4-(4-chlorophenyl)phenyl] 4-prop-2-enoyloxybutanoate.

Molecular Properties

Compound Name[4-(4-chlorophenyl)phenyl] 4-prop-2-enoyloxybutanoate
PubChem CID166069257
Molecular FormulaC19H17ClO4
Molecular Weight344.79 g/mol
Exact Mass344.08
IUPAC Name[4-(4-chlorophenyl)phenyl] 4-prop-2-enoyloxybutanoate
SMILESC=CC(=O)OCCCC(=O)Oc1ccc(-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C19H17ClO4/c1-2-18(21)23-13-3-4-19(22)24-17-11-7-15(8-12-17)14-5-9-16(20)10-6-14/h2,5-12H,1,3-4,13H2
InChIKeyXDVHSMLXACPXMG-UHFFFAOYSA-N
XLogP4.42
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.79
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-methylphenyl) 7-prop-2-enoyloxyheptanoate
CID 21049752
(4-phenylphenyl) 3-prop-2-enoyloxypropanoate
CID 171768556
[4-(4-cyanophenyl)phenyl] 8-prop-2-enoyloxyoctanoate
CID 20586865
3-[4-[4-[4-(3-prop-2-enoyloxypropoxy)phenyl]phenyl]phenoxy]propyl prop-2-enoate
CID 158971258
[4-(6-prop-2-enoyloxyhexoxy)phenyl] 6-oxohexanoate
CID 121441027
[4-[4-[2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxy]phenyl]phenyl] 3-hydroxypropanoate
CID 168764522
[4-[6-(5-prop-2-enoyloxypentanoyloxy)naphthalene-2-carbonyl]oxyphenyl] 6-(5-prop-2-enoyloxypentanoyloxy)naphthalene-2-carboxylate
CID 118244601
6-O-(4-chlorophenyl) 1-O-pentyl hexanedioate
CID 91713543
[4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-[4-(4-prop-2-enoyloxybutoxy)phenyl]benzoate
CID 118547337
3-[4-(4-hydroxyphenyl)phenoxy]propyl prop-2-enoate
CID 144554090
(4-chlorophenyl) pentanoate
CID 532709
7-O-(4-chlorophenyl) 1-O-heptyl heptanedioate
CID 91712617

Frequently Asked Questions

What is the IUPAC name of [4-(4-chlorophenyl)phenyl] 4-prop-2-enoyloxybutanoate?
The IUPAC name of [4-(4-chlorophenyl)phenyl] 4-prop-2-enoyloxybutanoate (CID 166069257) is [4-(4-chlorophenyl)phenyl] 4-prop-2-enoyloxybutanoate.
What is the SMILES notation for [4-(4-chlorophenyl)phenyl] 4-prop-2-enoyloxybutanoate?
The canonical SMILES for [4-(4-chlorophenyl)phenyl] 4-prop-2-enoyloxybutanoate is C=CC(=O)OCCCC(=O)Oc1ccc(-c2ccc(Cl)cc2)cc1.
What is the InChIKey of [4-(4-chlorophenyl)phenyl] 4-prop-2-enoyloxybutanoate?
The InChIKey is XDVHSMLXACPXMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClO4/c1-2-18(21)23-13-3-4-19(22)24-17-11-7-15(8-12-17)14-5-9-16(20)10-6-14/h2,5-12H,1,3-4,13H2.
What are the key properties of [4-(4-chlorophenyl)phenyl] 4-prop-2-enoyloxybutanoate?
[4-(4-chlorophenyl)phenyl] 4-prop-2-enoyloxybutanoate has a molecular weight of 344.79 g/mol, XLogP of 4.42, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-chlorophenyl)phenyl] 4-prop-2-enoyloxybutanoate is sourced from PubChem (CID 166069257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).