[4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-(prop-2-enoylamino)benzoate

C29H25NO8 — CID 118216332

IUPAC[4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-(prop-2-enoylamino)benzoate
SMILESC=CC(=O)Nc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCCOC(=O)C=C)cc3)cc2)cc1
InChIInChI=1S/C29H25NO8/c1-3-26(31)30-22-10-6-20(7-11-22)28(33)37-24-14-16-25(17-15-24)38-29(34)21-8-12-23(13-9-21)35-18-5-19-36-27(32)4-2/h3-4,6-17H,1-2,5,18-19H2,(H,30,31)
InChIKeyVNJIFARIWZNRCS-UHFFFAOYSA-N
MW515.52 g/mol
LogP4.75
Rot. Bonds12

About [4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-(prop-2-enoylamino)benzoate

[4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-(prop-2-enoylamino)benzoate (PubChem CID 118216332) has the molecular formula C29H25NO8 and a molecular weight of 515.52 g/mol. Its IUPAC name is [4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-(prop-2-enoylamino)benzoate.

Molecular Properties

Compound Name[4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-(prop-2-enoylamino)benzoate
PubChem CID118216332
Molecular FormulaC29H25NO8
Molecular Weight515.52 g/mol
Exact Mass515.16
IUPAC Name[4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-(prop-2-enoylamino)benzoate
SMILESC=CC(=O)Nc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCCOC(=O)C=C)cc3)cc2)cc1
InChIInChI=1S/C29H25NO8/c1-3-26(31)30-22-10-6-20(7-11-22)28(33)37-24-14-16-25(17-15-24)38-29(34)21-8-12-23(13-9-21)35-18-5-19-36-27(32)4-2/h3-4,6-17H,1-2,5,18-19H2,(H,30,31)
InChIKeyVNJIFARIWZNRCS-UHFFFAOYSA-N
XLogP4.75
TPSA117.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.52
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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'}

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Related Compounds

ethane;[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(prop-2-enoylamino)benzoate
CID 158715847
[4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-(ethoxycarbonylamino)benzoate
CID 118216346
[4-[4-[4-(2-prop-2-enoyloxyethoxy)benzoyl]oxybenzoyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 118547325
[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 10165717
[4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-[4-(4-prop-2-enoyloxybutoxy)phenyl]benzoate
CID 118547337
(4-cyanophenyl) 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 59768911
[4-[4-(8-hydroxyoctoxy)benzoyl]oxyphenyl] 4-(11-prop-2-enoyloxyundecoxy)benzoate
CID 58019589
4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoic acid
CID 23516352
[4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 3,4-di(prop-2-enoyloxy)benzoate
CID 59181112
[4-(2-hydroxyethoxycarbonyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 168764528
2-[4-[4-(4-prop-2-enoyloxybenzoyl)oxyphenoxy]carbonylphenoxy]ethyl 4-(9-prop-2-enoyloxynonoxy)benzoate
CID 59181148
[4-[[4-(6-prop-2-enoyloxyhexoxy)phenyl]methoxymethoxy]cyclohexa-1,3-dien-1-yl] 4-(prop-2-enoylamino)benzoate
CID 137454160

Frequently Asked Questions

What is the IUPAC name of [4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-(prop-2-enoylamino)benzoate?
The IUPAC name of [4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-(prop-2-enoylamino)benzoate (CID 118216332) is [4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-(prop-2-enoylamino)benzoate.
What is the SMILES notation for [4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-(prop-2-enoylamino)benzoate?
The canonical SMILES for [4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-(prop-2-enoylamino)benzoate is C=CC(=O)Nc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCCOC(=O)C=C)cc3)cc2)cc1.
What is the InChIKey of [4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-(prop-2-enoylamino)benzoate?
The InChIKey is VNJIFARIWZNRCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25NO8/c1-3-26(31)30-22-10-6-20(7-11-22)28(33)37-24-14-16-25(17-15-24)38-29(34)21-8-12-23(13-9-21)35-18-5-19-36-27(32)4-2/h3-4,6-17H,1-2,5,18-19H2,(H,30,31).
What are the key properties of [4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-(prop-2-enoylamino)benzoate?
[4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-(prop-2-enoylamino)benzoate has a molecular weight of 515.52 g/mol, XLogP of 4.75, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-(prop-2-enoylamino)benzoate is sourced from PubChem (CID 118216332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).