4-[4-[2,5-dimethyl-4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl]phenyl]phenoxy]carbonyloxybutyl prop-2-enoate

C36H38O10 — CID 135130105

IUPAC4-[4-[2,5-dimethyl-4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl]phenyl]phenoxy]carbonyloxybutyl prop-2-enoate
SMILESC=CC(=O)OCCCCOC(=O)Oc1ccc(-c2cc(C)c(-c3ccc(OC(=O)OCCCCOC(=O)C=C)cc3)cc2C)cc1
InChIInChI=1S/C36H38O10/c1-5-33(37)41-19-7-9-21-43-35(39)45-29-15-11-27(12-16-29)31-23-26(4)32(24-25(31)3)28-13-17-30(18-14-28)46-36(40)44-22-10-8-20-42-34(38)6-2/h5-6,11-18,23-24H,1-2,7-10,19-22H2,3-4H3
InChIKeyPYWSSLZPKCJEJH-UHFFFAOYSA-N
MW630.69 g/mol
LogP7.69
Rot. Bonds16

About 4-[4-[2,5-dimethyl-4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl]phenyl]phenoxy]carbonyloxybutyl prop-2-enoate

4-[4-[2,5-dimethyl-4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl]phenyl]phenoxy]carbonyloxybutyl prop-2-enoate (PubChem CID 135130105) has the molecular formula C36H38O10 and a molecular weight of 630.69 g/mol. Its IUPAC name is 4-[4-[2,5-dimethyl-4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl]phenyl]phenoxy]carbonyloxybutyl prop-2-enoate.

Molecular Properties

Compound Name4-[4-[2,5-dimethyl-4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl]phenyl]phenoxy]carbonyloxybutyl prop-2-enoate
PubChem CID135130105
Molecular FormulaC36H38O10
Molecular Weight630.69 g/mol
Exact Mass630.25
IUPAC Name4-[4-[2,5-dimethyl-4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl]phenyl]phenoxy]carbonyloxybutyl prop-2-enoate
SMILESC=CC(=O)OCCCCOC(=O)Oc1ccc(-c2cc(C)c(-c3ccc(OC(=O)OCCCCOC(=O)C=C)cc3)cc2C)cc1
InChIInChI=1S/C36H38O10/c1-5-33(37)41-19-7-9-21-43-35(39)45-29-15-11-27(12-16-29)31-23-26(4)32(24-25(31)3)28-13-17-30(18-14-28)46-36(40)44-22-10-8-20-42-34(38)6-2/h5-6,11-18,23-24H,1-2,7-10,19-22H2,3-4H3
InChIKeyPYWSSLZPKCJEJH-UHFFFAOYSA-N
XLogP7.69
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.69
LogP ≤ 57.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Analyze 4-[4-[2,5-dimethyl-4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl]phenyl]phenoxy]carbonyloxybutyl prop-2-enoate with MolForge

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Related Compounds

[4-[2,5-dimethyl-4-(4-prop-2-enoyloxyphenyl)phenyl]phenoxy]carbonyloxymethyl prop-2-enoate
CID 146177632
2-[4-[2-methoxycarbonyl-5-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl]phenyl]-4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoic acid
CID 175736508
6-[4-[3-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl]phenoxy]hexyl prop-2-enoate
CID 59459924
4-[4-(4-cyanophenyl)phenoxy]carbonyloxybutyl prop-2-enoate
CID 58234140
[4-[4-[4-(3-prop-2-enoyloxypropoxycarbonyloxy)benzoyl]oxybenzoyl]oxyphenyl] 4-methylbenzoate
CID 58671990
[2-methyl-4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxybenzoyl]oxyphenyl] 4-methylbenzoate
CID 58583796
[3-methyl-4-[4-[4-(5-prop-2-enoyloxypentoxycarbonyloxy)benzoyl]oxybenzoyl]oxyphenyl] 4-[4-(5-prop-2-enoyloxypentoxycarbonyloxy)benzoyl]oxybenzoate
CID 59847611
[3-methyl-4-[4-(6-prop-2-enoyloxyhexoxycarbonyloxy)benzoyl]oxyphenyl] 4-(6-prop-2-enoyloxyhexoxycarbonyloxy)benzoate
CID 58721045
methane;[3-methyl-4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate
CID 159703528
[4-(4-aminophenyl)phenyl] 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate
CID 89271786
(4-acetyloxy-3-methylphenyl) 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate;4-(4-methylphenoxy)carbonyloxybutyl prop-2-enoate
CID 165046186
ethane;4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxybenzoic acid
CID 145123564

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2,5-dimethyl-4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl]phenyl]phenoxy]carbonyloxybutyl prop-2-enoate?
The IUPAC name of 4-[4-[2,5-dimethyl-4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl]phenyl]phenoxy]carbonyloxybutyl prop-2-enoate (CID 135130105) is 4-[4-[2,5-dimethyl-4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl]phenyl]phenoxy]carbonyloxybutyl prop-2-enoate.
What is the SMILES notation for 4-[4-[2,5-dimethyl-4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl]phenyl]phenoxy]carbonyloxybutyl prop-2-enoate?
The canonical SMILES for 4-[4-[2,5-dimethyl-4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl]phenyl]phenoxy]carbonyloxybutyl prop-2-enoate is C=CC(=O)OCCCCOC(=O)Oc1ccc(-c2cc(C)c(-c3ccc(OC(=O)OCCCCOC(=O)C=C)cc3)cc2C)cc1.
What is the InChIKey of 4-[4-[2,5-dimethyl-4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl]phenyl]phenoxy]carbonyloxybutyl prop-2-enoate?
The InChIKey is PYWSSLZPKCJEJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38O10/c1-5-33(37)41-19-7-9-21-43-35(39)45-29-15-11-27(12-16-29)31-23-26(4)32(24-25(31)3)28-13-17-30(18-14-28)46-36(40)44-22-10-8-20-42-34(38)6-2/h5-6,11-18,23-24H,1-2,7-10,19-22H2,3-4H3.
What are the key properties of 4-[4-[2,5-dimethyl-4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl]phenyl]phenoxy]carbonyloxybutyl prop-2-enoate?
4-[4-[2,5-dimethyl-4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl]phenyl]phenoxy]carbonyloxybutyl prop-2-enoate has a molecular weight of 630.69 g/mol, XLogP of 7.69, 16 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2,5-dimethyl-4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl]phenyl]phenoxy]carbonyloxybutyl prop-2-enoate is sourced from PubChem (CID 135130105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).