4-[(E)-3-[3,4-bis(methoxycarbonyloxy)phenyl]prop-2-enoyl]oxybutyl (E)-3-[3,4-bis(methoxycarbonyloxy)phenyl]prop-2-enoate

C30H30O16 — CID 6475190

IUPAC4-[(E)-3-[3,4-bis(methoxycarbonyloxy)phenyl]prop-2-enoyl]oxybutyl (E)-3-[3,4-bis(methoxycarbonyloxy)phenyl]prop-2-enoate
SMILESCOC(=O)Oc1ccc(/C=C/C(=O)OCCCCOC(=O)/C=C/c2ccc(OC(=O)OC)c(OC(=O)OC)c2)cc1OC(=O)OC
InChIInChI=1S/C30H30O16/c1-37-27(33)43-21-11-7-19(17-23(21)45-29(35)39-3)9-13-25(31)41-15-5-6-16-42-26(32)14-10-20-8-12-22(44-28(34)38-2)24(18-20)46-30(36)40-4/h7-14,17-18H,5-6,15-16H2,1-4H3/b13-9+,14-10+
InChIKeySIQYFSDYSUTLSL-UTLPMFLDSA-N
MW646.55 g/mol
LogP4.86
Rot. Bonds13

About 4-[(E)-3-[3,4-bis(methoxycarbonyloxy)phenyl]prop-2-enoyl]oxybutyl (E)-3-[3,4-bis(methoxycarbonyloxy)phenyl]prop-2-enoate

4-[(E)-3-[3,4-bis(methoxycarbonyloxy)phenyl]prop-2-enoyl]oxybutyl (E)-3-[3,4-bis(methoxycarbonyloxy)phenyl]prop-2-enoate (PubChem CID 6475190) has the molecular formula C30H30O16 and a molecular weight of 646.55 g/mol. Its IUPAC name is 4-[(E)-3-[3,4-bis(methoxycarbonyloxy)phenyl]prop-2-enoyl]oxybutyl (E)-3-[3,4-bis(methoxycarbonyloxy)phenyl]prop-2-enoate.

Molecular Properties

Compound Name4-[(E)-3-[3,4-bis(methoxycarbonyloxy)phenyl]prop-2-enoyl]oxybutyl (E)-3-[3,4-bis(methoxycarbonyloxy)phenyl]prop-2-enoate
PubChem CID6475190
Molecular FormulaC30H30O16
Molecular Weight646.55 g/mol
Exact Mass646.15
IUPAC Name4-[(E)-3-[3,4-bis(methoxycarbonyloxy)phenyl]prop-2-enoyl]oxybutyl (E)-3-[3,4-bis(methoxycarbonyloxy)phenyl]prop-2-enoate
SMILESCOC(=O)Oc1ccc(/C=C/C(=O)OCCCCOC(=O)/C=C/c2ccc(OC(=O)OC)c(OC(=O)OC)c2)cc1OC(=O)OC
InChIInChI=1S/C30H30O16/c1-37-27(33)43-21-11-7-19(17-23(21)45-29(35)39-3)9-13-25(31)41-15-5-6-16-42-26(32)14-10-20-8-12-22(44-28(34)38-2)24(18-20)46-30(36)40-4/h7-14,17-18H,5-6,15-16H2,1-4H3/b13-9+,14-10+
InChIKeySIQYFSDYSUTLSL-UTLPMFLDSA-N
XLogP4.86
TPSA194.72 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.55
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

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'}

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Related Compounds

nonyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 164675970
hexyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 142627715
dodecyl 3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 71347266
24-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxytetracosyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 11967021
28-[3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyloxy]octacosyl 3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate
CID 163069021
pentyl (E)-3-(4-methoxy-3-pentoxyphenyl)prop-2-enoate
CID 19363451
7-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]oxyheptyl 2-methylprop-2-enoate
CID 69118218
[2-butanoyloxy-4-[(E)-3-oxo-3-(3-phenylpropoxy)prop-1-enyl]phenyl] butanoate
CID 56847146
hexyl 3-(3-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 91155822
7-trichlorosilylheptyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 140988185
octadecyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 5320256
hexyl 3-(4-ethyl-3-methoxyphenyl)prop-2-enoate
CID 174848197

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-[3,4-bis(methoxycarbonyloxy)phenyl]prop-2-enoyl]oxybutyl (E)-3-[3,4-bis(methoxycarbonyloxy)phenyl]prop-2-enoate?
The IUPAC name of 4-[(E)-3-[3,4-bis(methoxycarbonyloxy)phenyl]prop-2-enoyl]oxybutyl (E)-3-[3,4-bis(methoxycarbonyloxy)phenyl]prop-2-enoate (CID 6475190) is 4-[(E)-3-[3,4-bis(methoxycarbonyloxy)phenyl]prop-2-enoyl]oxybutyl (E)-3-[3,4-bis(methoxycarbonyloxy)phenyl]prop-2-enoate.
What is the SMILES notation for 4-[(E)-3-[3,4-bis(methoxycarbonyloxy)phenyl]prop-2-enoyl]oxybutyl (E)-3-[3,4-bis(methoxycarbonyloxy)phenyl]prop-2-enoate?
The canonical SMILES for 4-[(E)-3-[3,4-bis(methoxycarbonyloxy)phenyl]prop-2-enoyl]oxybutyl (E)-3-[3,4-bis(methoxycarbonyloxy)phenyl]prop-2-enoate is COC(=O)Oc1ccc(/C=C/C(=O)OCCCCOC(=O)/C=C/c2ccc(OC(=O)OC)c(OC(=O)OC)c2)cc1OC(=O)OC.
What is the InChIKey of 4-[(E)-3-[3,4-bis(methoxycarbonyloxy)phenyl]prop-2-enoyl]oxybutyl (E)-3-[3,4-bis(methoxycarbonyloxy)phenyl]prop-2-enoate?
The InChIKey is SIQYFSDYSUTLSL-UTLPMFLDSA-N. The full InChI is InChI=1S/C30H30O16/c1-37-27(33)43-21-11-7-19(17-23(21)45-29(35)39-3)9-13-25(31)41-15-5-6-16-42-26(32)14-10-20-8-12-22(44-28(34)38-2)24(18-20)46-30(36)40-4/h7-14,17-18H,5-6,15-16H2,1-4H3/b13-9+,14-10+.
What are the key properties of 4-[(E)-3-[3,4-bis(methoxycarbonyloxy)phenyl]prop-2-enoyl]oxybutyl (E)-3-[3,4-bis(methoxycarbonyloxy)phenyl]prop-2-enoate?
4-[(E)-3-[3,4-bis(methoxycarbonyloxy)phenyl]prop-2-enoyl]oxybutyl (E)-3-[3,4-bis(methoxycarbonyloxy)phenyl]prop-2-enoate has a molecular weight of 646.55 g/mol, XLogP of 4.86, 13 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-[3,4-bis(methoxycarbonyloxy)phenyl]prop-2-enoyl]oxybutyl (E)-3-[3,4-bis(methoxycarbonyloxy)phenyl]prop-2-enoate is sourced from PubChem (CID 6475190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).