ethane;[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(prop-2-enoylamino)benzoate

C32H33NO8 — CID 158715847

IUPACethane;[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(prop-2-enoylamino)benzoate
SMILESC=CC(=O)Nc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCCCOC(=O)C=C)cc3)cc2)cc1.CC
InChIInChI=1S/C30H27NO8.C2H6/c1-3-27(32)31-23-11-7-21(8-12-23)29(34)38-25-15-17-26(18-16-25)39-30(35)22-9-13-24(14-10-22)36-19-5-6-20-37-28(33)4-2;1-2/h3-4,7-18H,1-2,5-6,19-20H2,(H,31,32);1-2H3
InChIKeyIJHLGPOSAJJUDS-UHFFFAOYSA-N
MW559.62 g/mol
LogP6.16
Rot. Bonds13

About ethane;[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(prop-2-enoylamino)benzoate

ethane;[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(prop-2-enoylamino)benzoate (PubChem CID 158715847) has the molecular formula C32H33NO8 and a molecular weight of 559.62 g/mol. Its IUPAC name is ethane;[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(prop-2-enoylamino)benzoate.

Molecular Properties

Compound Nameethane;[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(prop-2-enoylamino)benzoate
PubChem CID158715847
Molecular FormulaC32H33NO8
Molecular Weight559.62 g/mol
Exact Mass559.22
IUPAC Nameethane;[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(prop-2-enoylamino)benzoate
SMILESC=CC(=O)Nc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCCCOC(=O)C=C)cc3)cc2)cc1.CC
InChIInChI=1S/C30H27NO8.C2H6/c1-3-27(32)31-23-11-7-21(8-12-23)29(34)38-25-15-17-26(18-16-25)39-30(35)22-9-13-24(14-10-22)36-19-5-6-20-37-28(33)4-2;1-2/h3-4,7-18H,1-2,5-6,19-20H2,(H,31,32);1-2H3
InChIKeyIJHLGPOSAJJUDS-UHFFFAOYSA-N
XLogP6.16
TPSA117.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.62
LogP ≤ 56.16
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

[4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-(prop-2-enoylamino)benzoate
CID 118216332
[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 10165717
[4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-(ethoxycarbonylamino)benzoate
CID 118216346
[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-[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-methoxyphenyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 59668546
[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[4-(6-bromohexoxy)phenyl]benzoate
CID 102233914
2-[4-[4-(4-prop-2-enoyloxybenzoyl)oxyphenoxy]carbonylphenoxy]ethyl 4-(9-prop-2-enoyloxynonoxy)benzoate
CID 59181148
[4-(2-hydroxyethoxycarbonyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 168764528

Frequently Asked Questions

What is the IUPAC name of ethane;[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(prop-2-enoylamino)benzoate?
The IUPAC name of ethane;[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(prop-2-enoylamino)benzoate (CID 158715847) is ethane;[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(prop-2-enoylamino)benzoate.
What is the SMILES notation for ethane;[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(prop-2-enoylamino)benzoate?
The canonical SMILES for ethane;[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(prop-2-enoylamino)benzoate is C=CC(=O)Nc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCCCOC(=O)C=C)cc3)cc2)cc1.CC.
What is the InChIKey of ethane;[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(prop-2-enoylamino)benzoate?
The InChIKey is IJHLGPOSAJJUDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27NO8.C2H6/c1-3-27(32)31-23-11-7-21(8-12-23)29(34)38-25-15-17-26(18-16-25)39-30(35)22-9-13-24(14-10-22)36-19-5-6-20-37-28(33)4-2;1-2/h3-4,7-18H,1-2,5-6,19-20H2,(H,31,32);1-2H3.
What are the key properties of ethane;[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(prop-2-enoylamino)benzoate?
ethane;[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(prop-2-enoylamino)benzoate has a molecular weight of 559.62 g/mol, XLogP of 6.16, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(prop-2-enoylamino)benzoate is sourced from PubChem (CID 158715847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).