[4-(2-methylbutanoyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;1,4-xylene

C33H38O6 — CID 144664616

IUPAC[4-(2-methylbutanoyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;1,4-xylene
SMILESC=CC(=O)OCCCCOc1ccc(C(=O)Oc2ccc(C(=O)C(C)CC)cc2)cc1.Cc1ccc(C)cc1
InChIInChI=1S/C25H28O6.C8H10/c1-4-18(3)24(27)19-8-14-22(15-9-19)31-25(28)20-10-12-21(13-11-20)29-16-6-7-17-30-23(26)5-2;1-7-3-5-8(2)6-4-7/h5,8-15,18H,2,4,6-7,16-17H2,1,3H3;3-6H,1-2H3
InChIKeyHYSKSFJJRMNDSX-UHFFFAOYSA-N
MW530.66 g/mol
LogP7.33
Rot. Bonds12

About [4-(2-methylbutanoyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;1,4-xylene

[4-(2-methylbutanoyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;1,4-xylene (PubChem CID 144664616) has the molecular formula C33H38O6 and a molecular weight of 530.66 g/mol. Its IUPAC name is [4-(2-methylbutanoyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;1,4-xylene.

Molecular Properties

Compound Name[4-(2-methylbutanoyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;1,4-xylene
PubChem CID144664616
Molecular FormulaC33H38O6
Molecular Weight530.66 g/mol
Exact Mass530.27
IUPAC Name[4-(2-methylbutanoyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;1,4-xylene
SMILESC=CC(=O)OCCCCOc1ccc(C(=O)Oc2ccc(C(=O)C(C)CC)cc2)cc1.Cc1ccc(C)cc1
InChIInChI=1S/C25H28O6.C8H10/c1-4-18(3)24(27)19-8-14-22(15-9-19)31-25(28)20-10-12-21(13-11-20)29-16-6-7-17-30-23(26)5-2;1-7-3-5-8(2)6-4-7/h5,8-15,18H,2,4,6-7,16-17H2,1,3H3;3-6H,1-2H3
InChIKeyHYSKSFJJRMNDSX-UHFFFAOYSA-N
XLogP7.33
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.66
LogP ≤ 57.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

Analyze [4-(2-methylbutanoyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;1,4-xylene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-methylphenyl) 4-(4-prop-2-enoyloxybutoxy)benzoate;methyl 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 158691914
[4-(4-methylphenoxy)carbonylphenyl] 4-[4-(2-methylbutanoyloxy)butoxy]benzoate
CID 168747448
[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 10165717
[4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-[4-(4-prop-2-enoyloxybutoxy)phenyl]benzoate
CID 118547337
[4-[1-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]ethyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 121311027
[4-(4-ethylphenoxy)carbonylphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;pentakis([4-(4-methylphenoxy)carbonylphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate);[4-(4-pentylphenoxy)carbonylphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 158853417
[(2S)-1-ethoxy-1-oxopropan-2-yl] 4-[4-[4-(9-prop-2-enoyloxynonoxy)benzoyl]oxyphenyl]benzoate
CID 91499835
[4-(4-methoxyphenyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 59668546
[4-[4-[4-(3-prop-2-enoyloxypropoxycarbonyloxy)benzoyl]oxybenzoyl]oxyphenyl] 4-methylbenzoate
CID 58671990
[4-[4-[4-(2-prop-2-enoyloxyethoxy)benzoyl]oxybenzoyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 118547325
[4-[4-(8-hydroxyoctoxy)benzoyl]oxyphenyl] 4-(11-prop-2-enoyloxyundecoxy)benzoate
CID 58019589
4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoic acid
CID 23516352

Frequently Asked Questions

What is the IUPAC name of [4-(2-methylbutanoyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;1,4-xylene?
The IUPAC name of [4-(2-methylbutanoyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;1,4-xylene (CID 144664616) is [4-(2-methylbutanoyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;1,4-xylene.
What is the SMILES notation for [4-(2-methylbutanoyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;1,4-xylene?
The canonical SMILES for [4-(2-methylbutanoyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;1,4-xylene is C=CC(=O)OCCCCOc1ccc(C(=O)Oc2ccc(C(=O)C(C)CC)cc2)cc1.Cc1ccc(C)cc1.
What is the InChIKey of [4-(2-methylbutanoyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;1,4-xylene?
The InChIKey is HYSKSFJJRMNDSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28O6.C8H10/c1-4-18(3)24(27)19-8-14-22(15-9-19)31-25(28)20-10-12-21(13-11-20)29-16-6-7-17-30-23(26)5-2;1-7-3-5-8(2)6-4-7/h5,8-15,18H,2,4,6-7,16-17H2,1,3H3;3-6H,1-2H3.
What are the key properties of [4-(2-methylbutanoyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;1,4-xylene?
[4-(2-methylbutanoyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;1,4-xylene has a molecular weight of 530.66 g/mol, XLogP of 7.33, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methylbutanoyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;1,4-xylene is sourced from PubChem (CID 144664616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).