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

C29H27NO9 — CID 118216346

IUPAC[4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-(ethoxycarbonylamino)benzoate
SMILESC=CC(=O)OCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(NC(=O)OCC)cc3)cc2)cc1
InChIInChI=1S/C29H27NO9/c1-3-26(31)37-19-5-18-36-23-12-8-21(9-13-23)28(33)39-25-16-14-24(15-17-25)38-27(32)20-6-10-22(11-7-20)30-29(34)35-4-2/h3,6-17H,1,4-5,18-19H2,2H3,(H,30,34)
InChIKeySCYDXDNVMXCCNY-UHFFFAOYSA-N
MW533.53 g/mol
LogP5.19
Rot. Bonds12

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

[4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-(ethoxycarbonylamino)benzoate (PubChem CID 118216346) has the molecular formula C29H27NO9 and a molecular weight of 533.53 g/mol. Its IUPAC name is [4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-(ethoxycarbonylamino)benzoate.

Molecular Properties

Compound Name[4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-(ethoxycarbonylamino)benzoate
PubChem CID118216346
Molecular FormulaC29H27NO9
Molecular Weight533.53 g/mol
Exact Mass533.17
IUPAC Name[4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-(ethoxycarbonylamino)benzoate
SMILESC=CC(=O)OCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(NC(=O)OCC)cc3)cc2)cc1
InChIInChI=1S/C29H27NO9/c1-3-26(31)37-19-5-18-36-23-12-8-21(9-13-23)28(33)39-25-16-14-24(15-17-25)38-27(32)20-6-10-22(11-7-20)30-29(34)35-4-2/h3,6-17H,1,4-5,18-19H2,2H3,(H,30,34)
InChIKeySCYDXDNVMXCCNY-UHFFFAOYSA-N
XLogP5.19
TPSA126.46 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.53
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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
ethane;[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(prop-2-enoylamino)benzoate
CID 158715847
[(2E,4E)-5-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyhepta-2,4,6-trien-2-yl] 4-(ethoxycarbonylamino)benzoate
CID 144596367
[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-methylphenyl) 4-(4-prop-2-enoyloxybutoxy)benzoate;methyl 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 158691914
[4-(4-ethoxy-4-oxobutoxy)carbonylphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 141275696
(4-cyanophenyl) 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 59768911
[4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-octylbenzoate
CID 118216311
[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

Frequently Asked Questions

What is the IUPAC name of [4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-(ethoxycarbonylamino)benzoate?
The IUPAC name of [4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-(ethoxycarbonylamino)benzoate (CID 118216346) is [4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-(ethoxycarbonylamino)benzoate.
What is the SMILES notation for [4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-(ethoxycarbonylamino)benzoate?
The canonical SMILES for [4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-(ethoxycarbonylamino)benzoate is C=CC(=O)OCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(NC(=O)OCC)cc3)cc2)cc1.
What is the InChIKey of [4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-(ethoxycarbonylamino)benzoate?
The InChIKey is SCYDXDNVMXCCNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27NO9/c1-3-26(31)37-19-5-18-36-23-12-8-21(9-13-23)28(33)39-25-16-14-24(15-17-25)38-27(32)20-6-10-22(11-7-20)30-29(34)35-4-2/h3,6-17H,1,4-5,18-19H2,2H3,(H,30,34).
What are the key properties of [4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-(ethoxycarbonylamino)benzoate?
[4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-(ethoxycarbonylamino)benzoate has a molecular weight of 533.53 g/mol, XLogP of 5.19, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-(ethoxycarbonylamino)benzoate is sourced from PubChem (CID 118216346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).