[4-[4-[4-(3-prop-2-enoyloxypropoxycarbonyloxy)benzoyl]oxybenzoyl]oxyphenyl] 4-methylbenzoate

C35H28O11 — CID 58671990

IUPAC[4-[4-[4-(3-prop-2-enoyloxypropoxycarbonyloxy)benzoyl]oxybenzoyl]oxyphenyl] 4-methylbenzoate
SMILESC=CC(=O)OCCCOC(=O)Oc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(OC(=O)c4ccc(C)cc4)cc3)cc2)cc1
InChIInChI=1S/C35H28O11/c1-3-31(36)41-21-4-22-42-35(40)46-30-15-11-26(12-16-30)33(38)43-27-13-9-25(10-14-27)34(39)45-29-19-17-28(18-20-29)44-32(37)24-7-5-23(2)6-8-24/h3,5-20H,1,4,21-22H2,2H3
InChIKeyFLZKVQYWNZXSTA-UHFFFAOYSA-N
MW624.60 g/mol
LogP6.29
Rot. Bonds12

About [4-[4-[4-(3-prop-2-enoyloxypropoxycarbonyloxy)benzoyl]oxybenzoyl]oxyphenyl] 4-methylbenzoate

[4-[4-[4-(3-prop-2-enoyloxypropoxycarbonyloxy)benzoyl]oxybenzoyl]oxyphenyl] 4-methylbenzoate (PubChem CID 58671990) has the molecular formula C35H28O11 and a molecular weight of 624.60 g/mol. Its IUPAC name is [4-[4-[4-(3-prop-2-enoyloxypropoxycarbonyloxy)benzoyl]oxybenzoyl]oxyphenyl] 4-methylbenzoate.

Molecular Properties

Compound Name[4-[4-[4-(3-prop-2-enoyloxypropoxycarbonyloxy)benzoyl]oxybenzoyl]oxyphenyl] 4-methylbenzoate
PubChem CID58671990
Molecular FormulaC35H28O11
Molecular Weight624.60 g/mol
Exact Mass624.16
IUPAC Name[4-[4-[4-(3-prop-2-enoyloxypropoxycarbonyloxy)benzoyl]oxybenzoyl]oxyphenyl] 4-methylbenzoate
SMILESC=CC(=O)OCCCOC(=O)Oc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(OC(=O)c4ccc(C)cc4)cc3)cc2)cc1
InChIInChI=1S/C35H28O11/c1-3-31(36)41-21-4-22-42-35(40)46-30-15-11-26(12-16-30)33(38)43-27-13-9-25(10-14-27)34(39)45-29-19-17-28(18-20-29)44-32(37)24-7-5-23(2)6-8-24/h3,5-20H,1,4,21-22H2,2H3
InChIKeyFLZKVQYWNZXSTA-UHFFFAOYSA-N
XLogP6.29
TPSA140.73 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500624.60
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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

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Related Compounds

[2-methyl-4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxybenzoyl]oxyphenyl] 4-methylbenzoate
CID 58583796
ethane;4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxybenzoic acid
CID 145123564
(4-acetyloxy-3-methylphenyl) 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate;4-(4-methylphenoxy)carbonyloxybutyl prop-2-enoate
CID 165046186
[4-(4-aminophenyl)phenyl] 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate
CID 89271786
[4-[4-(6-prop-2-enoyloxyhexoxycarbonyloxy)benzoyl]oxyphenyl] 4-hydroxybenzoate
CID 58612768
(4-methylphenyl) 4-(4-prop-2-enoyloxybutoxy)benzoate;methyl 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 158691914
(6-methylnaphthalen-2-yl) 6-(4-prop-2-enoyloxybutoxycarbonyloxy)naphthalene-2-carboxylate
CID 123854949
[(3R,6S)-6-[4-[4-[4-(6-prop-2-enoyloxyhexoxycarbonyloxy)benzoyl]oxybenzoyl]oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methylbenzoate
CID 59207251
[4-[[(3S,6S)-6-[4-[4-(6-prop-2-enoyloxyhexoxycarbonyloxy)benzoyl]oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxycarbonyl]phenyl] 4-methylbenzoate
CID 58721044
[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

Frequently Asked Questions

What is the IUPAC name of [4-[4-[4-(3-prop-2-enoyloxypropoxycarbonyloxy)benzoyl]oxybenzoyl]oxyphenyl] 4-methylbenzoate?
The IUPAC name of [4-[4-[4-(3-prop-2-enoyloxypropoxycarbonyloxy)benzoyl]oxybenzoyl]oxyphenyl] 4-methylbenzoate (CID 58671990) is [4-[4-[4-(3-prop-2-enoyloxypropoxycarbonyloxy)benzoyl]oxybenzoyl]oxyphenyl] 4-methylbenzoate.
What is the SMILES notation for [4-[4-[4-(3-prop-2-enoyloxypropoxycarbonyloxy)benzoyl]oxybenzoyl]oxyphenyl] 4-methylbenzoate?
The canonical SMILES for [4-[4-[4-(3-prop-2-enoyloxypropoxycarbonyloxy)benzoyl]oxybenzoyl]oxyphenyl] 4-methylbenzoate is C=CC(=O)OCCCOC(=O)Oc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(OC(=O)c4ccc(C)cc4)cc3)cc2)cc1.
What is the InChIKey of [4-[4-[4-(3-prop-2-enoyloxypropoxycarbonyloxy)benzoyl]oxybenzoyl]oxyphenyl] 4-methylbenzoate?
The InChIKey is FLZKVQYWNZXSTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H28O11/c1-3-31(36)41-21-4-22-42-35(40)46-30-15-11-26(12-16-30)33(38)43-27-13-9-25(10-14-27)34(39)45-29-19-17-28(18-20-29)44-32(37)24-7-5-23(2)6-8-24/h3,5-20H,1,4,21-22H2,2H3.
What are the key properties of [4-[4-[4-(3-prop-2-enoyloxypropoxycarbonyloxy)benzoyl]oxybenzoyl]oxyphenyl] 4-methylbenzoate?
[4-[4-[4-(3-prop-2-enoyloxypropoxycarbonyloxy)benzoyl]oxybenzoyl]oxyphenyl] 4-methylbenzoate has a molecular weight of 624.60 g/mol, XLogP of 6.29, 12 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[4-(3-prop-2-enoyloxypropoxycarbonyloxy)benzoyl]oxybenzoyl]oxyphenyl] 4-methylbenzoate is sourced from PubChem (CID 58671990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).