[4-[4-(2-acetyloxyethylcarbamoyloxy)benzoyl]oxycyclohexa-1,3-dien-1-yl] 4-(3-prop-2-enoyloxypropoxy)benzoate

C31H31NO11 — CID 146507579

IUPAC[4-[4-(2-acetyloxyethylcarbamoyloxy)benzoyl]oxycyclohexa-1,3-dien-1-yl] 4-(3-prop-2-enoyloxypropoxy)benzoate
SMILESC=CC(=O)OCCCOc1ccc(C(=O)OC2=CC=C(OC(=O)c3ccc(OC(=O)NCCOC(C)=O)cc3)CC2)cc1
InChIInChI=1S/C31H31NO11/c1-3-28(34)40-19-4-18-39-24-9-5-22(6-10-24)29(35)41-25-13-15-26(16-14-25)42-30(36)23-7-11-27(12-8-23)43-31(37)32-17-20-38-21(2)33/h3,5-13,15H,1,4,14,16-20H2,2H3,(H,32,37)
InChIKeyCWWMQGDIKUJZQN-UHFFFAOYSA-N
MW593.59 g/mol
LogP4.41
Rot. Bonds14

About [4-[4-(2-acetyloxyethylcarbamoyloxy)benzoyl]oxycyclohexa-1,3-dien-1-yl] 4-(3-prop-2-enoyloxypropoxy)benzoate

[4-[4-(2-acetyloxyethylcarbamoyloxy)benzoyl]oxycyclohexa-1,3-dien-1-yl] 4-(3-prop-2-enoyloxypropoxy)benzoate (PubChem CID 146507579) has the molecular formula C31H31NO11 and a molecular weight of 593.59 g/mol. Its IUPAC name is [4-[4-(2-acetyloxyethylcarbamoyloxy)benzoyl]oxycyclohexa-1,3-dien-1-yl] 4-(3-prop-2-enoyloxypropoxy)benzoate.

Molecular Properties

Compound Name[4-[4-(2-acetyloxyethylcarbamoyloxy)benzoyl]oxycyclohexa-1,3-dien-1-yl] 4-(3-prop-2-enoyloxypropoxy)benzoate
PubChem CID146507579
Molecular FormulaC31H31NO11
Molecular Weight593.59 g/mol
Exact Mass593.19
IUPAC Name[4-[4-(2-acetyloxyethylcarbamoyloxy)benzoyl]oxycyclohexa-1,3-dien-1-yl] 4-(3-prop-2-enoyloxypropoxy)benzoate
SMILESC=CC(=O)OCCCOc1ccc(C(=O)OC2=CC=C(OC(=O)c3ccc(OC(=O)NCCOC(C)=O)cc3)CC2)cc1
InChIInChI=1S/C31H31NO11/c1-3-28(34)40-19-4-18-39-24-9-5-22(6-10-24)29(35)41-25-13-15-26(16-14-25)42-30(36)23-7-11-27(12-8-23)43-31(37)32-17-20-38-21(2)33/h3,5-13,15H,1,4,14,16-20H2,2H3,(H,32,37)
InChIKeyCWWMQGDIKUJZQN-UHFFFAOYSA-N
XLogP4.41
TPSA152.76 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.59
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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'}

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Related Compounds

[4-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoyl]oxycyclohexa-1,3-dien-1-yl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 137454130
[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxycyclohexa-1,3-dien-1-yl] 4-ethenylbenzoate
CID 148841931
[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxycyclohexa-1,3-dien-1-yl] 4-(2-methylprop-2-enoylamino)benzoate
CID 137454200
[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 10165717
[6-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxypyridazin-3-yl] 4-(4-acetyloxybutoxy)benzoate
CID 134218639
[4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-[4-(4-prop-2-enoyloxybutoxy)phenyl]benzoate
CID 118547337
[4-[4-[4-(2-prop-2-enoyloxyethoxy)benzoyl]oxybenzoyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 118547325
(4-methylphenyl) 4-(4-prop-2-enoyloxybutoxy)benzoate;methyl 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 158691914
[4-[(E)-C-ethyl-N-[(E)-1-[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl]propylideneamino]carbonimidoyl]phenyl] 4-(4-acetyloxybutoxy)benzoate
CID 58451738
[4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-(ethoxycarbonylamino)benzoate
CID 118216346
ethane;[(3E,5E)-6-[4-(2-methoxyethylcarbamoyloxy)benzoyl]oxyhepta-1,3,5-trien-3-yl] 4-(3-prop-2-enoyloxypropoxy)benzoate;prop-2-enal
CID 144596417
[4-[4-(8-hydroxyoctoxy)benzoyl]oxyphenyl] 4-(11-prop-2-enoyloxyundecoxy)benzoate
CID 58019589

Frequently Asked Questions

What is the IUPAC name of [4-[4-(2-acetyloxyethylcarbamoyloxy)benzoyl]oxycyclohexa-1,3-dien-1-yl] 4-(3-prop-2-enoyloxypropoxy)benzoate?
The IUPAC name of [4-[4-(2-acetyloxyethylcarbamoyloxy)benzoyl]oxycyclohexa-1,3-dien-1-yl] 4-(3-prop-2-enoyloxypropoxy)benzoate (CID 146507579) is [4-[4-(2-acetyloxyethylcarbamoyloxy)benzoyl]oxycyclohexa-1,3-dien-1-yl] 4-(3-prop-2-enoyloxypropoxy)benzoate.
What is the SMILES notation for [4-[4-(2-acetyloxyethylcarbamoyloxy)benzoyl]oxycyclohexa-1,3-dien-1-yl] 4-(3-prop-2-enoyloxypropoxy)benzoate?
The canonical SMILES for [4-[4-(2-acetyloxyethylcarbamoyloxy)benzoyl]oxycyclohexa-1,3-dien-1-yl] 4-(3-prop-2-enoyloxypropoxy)benzoate is C=CC(=O)OCCCOc1ccc(C(=O)OC2=CC=C(OC(=O)c3ccc(OC(=O)NCCOC(C)=O)cc3)CC2)cc1.
What is the InChIKey of [4-[4-(2-acetyloxyethylcarbamoyloxy)benzoyl]oxycyclohexa-1,3-dien-1-yl] 4-(3-prop-2-enoyloxypropoxy)benzoate?
The InChIKey is CWWMQGDIKUJZQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31NO11/c1-3-28(34)40-19-4-18-39-24-9-5-22(6-10-24)29(35)41-25-13-15-26(16-14-25)42-30(36)23-7-11-27(12-8-23)43-31(37)32-17-20-38-21(2)33/h3,5-13,15H,1,4,14,16-20H2,2H3,(H,32,37).
What are the key properties of [4-[4-(2-acetyloxyethylcarbamoyloxy)benzoyl]oxycyclohexa-1,3-dien-1-yl] 4-(3-prop-2-enoyloxypropoxy)benzoate?
[4-[4-(2-acetyloxyethylcarbamoyloxy)benzoyl]oxycyclohexa-1,3-dien-1-yl] 4-(3-prop-2-enoyloxypropoxy)benzoate has a molecular weight of 593.59 g/mol, XLogP of 4.41, 14 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(2-acetyloxyethylcarbamoyloxy)benzoyl]oxycyclohexa-1,3-dien-1-yl] 4-(3-prop-2-enoyloxypropoxy)benzoate is sourced from PubChem (CID 146507579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).