[3-methyl-4-[4-(3-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(3-prop-2-enoyloxybutoxy)benzoate

C35H36O10 — CID 142724738

IUPAC[3-methyl-4-[4-(3-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(3-prop-2-enoyloxybutoxy)benzoate
SMILESC=CC(=O)OC(C)CCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCC(C)OC(=O)C=C)cc3)c(C)c2)cc1
InChIInChI=1S/C35H36O10/c1-6-32(36)42-24(4)18-20-40-28-12-8-26(9-13-28)34(38)44-30-16-17-31(23(3)22-30)45-35(39)27-10-14-29(15-11-27)41-21-19-25(5)43-33(37)7-2/h6-17,22,24-25H,1-2,18-21H2,3-5H3
InChIKeyVCORTTJKRHRTDC-UHFFFAOYSA-N
MW616.66 g/mol
LogP6.21
Rot. Bonds16

About [3-methyl-4-[4-(3-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(3-prop-2-enoyloxybutoxy)benzoate

[3-methyl-4-[4-(3-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(3-prop-2-enoyloxybutoxy)benzoate (PubChem CID 142724738) has the molecular formula C35H36O10 and a molecular weight of 616.66 g/mol. Its IUPAC name is [3-methyl-4-[4-(3-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(3-prop-2-enoyloxybutoxy)benzoate.

Molecular Properties

Compound Name[3-methyl-4-[4-(3-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(3-prop-2-enoyloxybutoxy)benzoate
PubChem CID142724738
Molecular FormulaC35H36O10
Molecular Weight616.66 g/mol
Exact Mass616.23
IUPAC Name[3-methyl-4-[4-(3-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(3-prop-2-enoyloxybutoxy)benzoate
SMILESC=CC(=O)OC(C)CCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCC(C)OC(=O)C=C)cc3)c(C)c2)cc1
InChIInChI=1S/C35H36O10/c1-6-32(36)42-24(4)18-20-40-28-12-8-26(9-13-28)34(38)44-30-16-17-31(23(3)22-30)45-35(39)27-10-14-29(15-11-27)41-21-19-25(5)43-33(37)7-2/h6-17,22,24-25H,1-2,18-21H2,3-5H3
InChIKeyVCORTTJKRHRTDC-UHFFFAOYSA-N
XLogP6.21
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.66
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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

ethane;[3-methyl-4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 145125314
[3-methyl-4-[4-(1-prop-2-enoyloxyethoxycarbonyloxy)benzoyl]oxyphenyl] 4-(1-prop-2-enoyloxyethoxycarbonyloxy)benzoate
CID 67738289
[4-[4-(4-hydroxy-5-oxohept-6-enoxy)benzoyl]oxy-3-methylphenyl] 4-(4-hydroxy-5-oxohept-6-enoxy)benzoate
CID 67775997
[2-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-hydroxybenzoate
CID 142223934
[2-methyl-4-[4-(2-prop-2-enoyloxyethoxymethoxy)benzoyl]oxyphenyl] 4-[2-(2-prop-2-enoyloxyethoxy)ethoxy]benzoate
CID 137454184
[2-methyl-4-[4-(1-prop-2-enoyloxydodecoxy)benzoyl]oxyphenyl] 4-(12-prop-2-enoyloxydodecoxy)benzoate
CID 153438758
[3-methyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoylperoxybutoxy)benzoate
CID 137394835
[2-methyl-4-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoyl]oxyphenyl] 4-hydroxybenzoate
CID 58640515
methane;[3-methyl-4-[4-(4-propanoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 158354481
[3-methyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;[3-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;[4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate;[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 162149365
[4-(4-prop-2-enoyloxybutoxy)phenyl] 3-methyl-4-[4-[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoyl]oxybenzoyl]oxybenzoate
CID 169077993
[2-methyl-4-[1-[4-(3-prop-2-enoyloxypropoxy)phenyl]ethenoxy]phenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 144875477

Frequently Asked Questions

What is the IUPAC name of [3-methyl-4-[4-(3-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(3-prop-2-enoyloxybutoxy)benzoate?
The IUPAC name of [3-methyl-4-[4-(3-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(3-prop-2-enoyloxybutoxy)benzoate (CID 142724738) is [3-methyl-4-[4-(3-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(3-prop-2-enoyloxybutoxy)benzoate.
What is the SMILES notation for [3-methyl-4-[4-(3-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(3-prop-2-enoyloxybutoxy)benzoate?
The canonical SMILES for [3-methyl-4-[4-(3-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(3-prop-2-enoyloxybutoxy)benzoate is C=CC(=O)OC(C)CCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCC(C)OC(=O)C=C)cc3)c(C)c2)cc1.
What is the InChIKey of [3-methyl-4-[4-(3-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(3-prop-2-enoyloxybutoxy)benzoate?
The InChIKey is VCORTTJKRHRTDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36O10/c1-6-32(36)42-24(4)18-20-40-28-12-8-26(9-13-28)34(38)44-30-16-17-31(23(3)22-30)45-35(39)27-10-14-29(15-11-27)41-21-19-25(5)43-33(37)7-2/h6-17,22,24-25H,1-2,18-21H2,3-5H3.
What are the key properties of [3-methyl-4-[4-(3-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(3-prop-2-enoyloxybutoxy)benzoate?
[3-methyl-4-[4-(3-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(3-prop-2-enoyloxybutoxy)benzoate has a molecular weight of 616.66 g/mol, XLogP of 6.21, 16 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-4-[4-(3-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(3-prop-2-enoyloxybutoxy)benzoate is sourced from PubChem (CID 142724738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).