8-[4-[(E)-3-(4-butoxyphenoxy)-3-oxoprop-1-enyl]benzoyl]oxyoctyl 3,5-diaminobenzoate

C35H42N2O7 — CID 68529989

IUPAC8-[4-[(E)-3-(4-butoxyphenoxy)-3-oxoprop-1-enyl]benzoyl]oxyoctyl 3,5-diaminobenzoate
SMILESCCCCOc1ccc(OC(=O)/C=C/c2ccc(C(=O)OCCCCCCCCOC(=O)c3cc(N)cc(N)c3)cc2)cc1
InChIInChI=1S/C35H42N2O7/c1-2-3-20-41-31-15-17-32(18-16-31)44-33(38)19-12-26-10-13-27(14-11-26)34(39)42-21-8-6-4-5-7-9-22-43-35(40)28-23-29(36)25-30(37)24-28/h10-19,23-25H,2-9,20-22,36-37H2,1H3/b19-12+
InChIKeyIXMLDVBMTVMCIJ-XDHOZWIPSA-N
MW602.73 g/mol
LogP7.00
Rot. Bonds18

About 8-[4-[(E)-3-(4-butoxyphenoxy)-3-oxoprop-1-enyl]benzoyl]oxyoctyl 3,5-diaminobenzoate

8-[4-[(E)-3-(4-butoxyphenoxy)-3-oxoprop-1-enyl]benzoyl]oxyoctyl 3,5-diaminobenzoate (PubChem CID 68529989) has the molecular formula C35H42N2O7 and a molecular weight of 602.73 g/mol. Its IUPAC name is 8-[4-[(E)-3-(4-butoxyphenoxy)-3-oxoprop-1-enyl]benzoyl]oxyoctyl 3,5-diaminobenzoate.

Molecular Properties

Compound Name8-[4-[(E)-3-(4-butoxyphenoxy)-3-oxoprop-1-enyl]benzoyl]oxyoctyl 3,5-diaminobenzoate
PubChem CID68529989
Molecular FormulaC35H42N2O7
Molecular Weight602.73 g/mol
Exact Mass602.30
IUPAC Name8-[4-[(E)-3-(4-butoxyphenoxy)-3-oxoprop-1-enyl]benzoyl]oxyoctyl 3,5-diaminobenzoate
SMILESCCCCOc1ccc(OC(=O)/C=C/c2ccc(C(=O)OCCCCCCCCOC(=O)c3cc(N)cc(N)c3)cc2)cc1
InChIInChI=1S/C35H42N2O7/c1-2-3-20-41-31-15-17-32(18-16-31)44-33(38)19-12-26-10-13-27(14-11-26)34(39)42-21-8-6-4-5-7-9-22-43-35(40)28-23-29(36)25-30(37)24-28/h10-19,23-25H,2-9,20-22,36-37H2,1H3/b19-12+
InChIKeyIXMLDVBMTVMCIJ-XDHOZWIPSA-N
XLogP7.00
TPSA140.17 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.73
LogP ≤ 57.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

7-[4-[3-(4-butoxyphenoxy)-3-oxoprop-1-enyl]phenoxy]heptyl 3,5-diaminobenzoate
CID 68527185
11-[4-[3-oxo-3-(4-pentoxyphenoxy)prop-1-enyl]phenoxy]undecyl 3,5-diaminobenzoate
CID 68530316
11-[4-[3-oxo-3-(4-pentanoyloxyphenoxy)prop-1-enyl]phenoxy]undecyl 3,5-diaminobenzoate
CID 68525550
8-[4-[(E)-3-(4-butylphenoxy)-3-oxoprop-1-enyl]phenoxy]octyl 3,5-diaminobenzoate
CID 68528673
11-[4-[(E)-3-oxo-3-(6-pentoxynaphthalen-2-yl)oxyprop-1-enyl]phenoxy]undecyl 3,5-diaminobenzoate
CID 68524985
undecyl 4-[3-(4-butoxyphenoxy)-3-oxoprop-1-enyl]benzoate
CID 91550878
heptyl 4-[(E)-3-(4-hexoxyphenoxy)-3-oxoprop-1-enyl]benzoate
CID 173161697
[6-oxo-6-[4-[(E)-3-oxo-3-(4-pentoxyphenoxy)prop-1-enyl]phenoxy]hexyl] 3,5-diaminobenzoate
CID 59217447
7-[4-[3-oxo-3-(4-pentanoyloxyphenoxy)prop-1-enyl]benzoyl]oxyheptyl 3,5-diaminobenzoate
CID 68528624
3-[4-[(E)-3-oxo-3-(4-pentanoyloxyphenoxy)prop-1-enyl]phenoxy]propyl 3,5-diaminobenzoate
CID 68528601
3-[4-[3-oxo-3-(4-pentanoyloxyphenoxy)prop-1-enyl]phenoxy]propyl 3,5-diaminobenzoate
CID 68528609
[6-oxo-6-[4-[(E)-3-oxo-3-(4-pentoxyphenoxy)prop-1-enyl]phenoxy]hexyl] 3-amino-5-methylbenzoate
CID 143211192

Frequently Asked Questions

What is the IUPAC name of 8-[4-[(E)-3-(4-butoxyphenoxy)-3-oxoprop-1-enyl]benzoyl]oxyoctyl 3,5-diaminobenzoate?
The IUPAC name of 8-[4-[(E)-3-(4-butoxyphenoxy)-3-oxoprop-1-enyl]benzoyl]oxyoctyl 3,5-diaminobenzoate (CID 68529989) is 8-[4-[(E)-3-(4-butoxyphenoxy)-3-oxoprop-1-enyl]benzoyl]oxyoctyl 3,5-diaminobenzoate.
What is the SMILES notation for 8-[4-[(E)-3-(4-butoxyphenoxy)-3-oxoprop-1-enyl]benzoyl]oxyoctyl 3,5-diaminobenzoate?
The canonical SMILES for 8-[4-[(E)-3-(4-butoxyphenoxy)-3-oxoprop-1-enyl]benzoyl]oxyoctyl 3,5-diaminobenzoate is CCCCOc1ccc(OC(=O)/C=C/c2ccc(C(=O)OCCCCCCCCOC(=O)c3cc(N)cc(N)c3)cc2)cc1.
What is the InChIKey of 8-[4-[(E)-3-(4-butoxyphenoxy)-3-oxoprop-1-enyl]benzoyl]oxyoctyl 3,5-diaminobenzoate?
The InChIKey is IXMLDVBMTVMCIJ-XDHOZWIPSA-N. The full InChI is InChI=1S/C35H42N2O7/c1-2-3-20-41-31-15-17-32(18-16-31)44-33(38)19-12-26-10-13-27(14-11-26)34(39)42-21-8-6-4-5-7-9-22-43-35(40)28-23-29(36)25-30(37)24-28/h10-19,23-25H,2-9,20-22,36-37H2,1H3/b19-12+.
What are the key properties of 8-[4-[(E)-3-(4-butoxyphenoxy)-3-oxoprop-1-enyl]benzoyl]oxyoctyl 3,5-diaminobenzoate?
8-[4-[(E)-3-(4-butoxyphenoxy)-3-oxoprop-1-enyl]benzoyl]oxyoctyl 3,5-diaminobenzoate has a molecular weight of 602.73 g/mol, XLogP of 7.00, 18 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[(E)-3-(4-butoxyphenoxy)-3-oxoprop-1-enyl]benzoyl]oxyoctyl 3,5-diaminobenzoate is sourced from PubChem (CID 68529989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).