7-[4-[3-(4-butoxyphenoxy)-3-oxoprop-1-enyl]phenoxy]heptyl 3,5-diaminobenzoate

C33H40N2O6 — CID 68527185

IUPAC7-[4-[3-(4-butoxyphenoxy)-3-oxoprop-1-enyl]phenoxy]heptyl 3,5-diaminobenzoate
SMILESCCCCOc1ccc(OC(=O)C=Cc2ccc(OCCCCCCCOC(=O)c3cc(N)cc(N)c3)cc2)cc1
InChIInChI=1S/C33H40N2O6/c1-2-3-19-38-30-14-16-31(17-15-30)41-32(36)18-11-25-9-12-29(13-10-25)39-20-7-5-4-6-8-21-40-33(37)26-22-27(34)24-28(35)23-26/h9-18,22-24H,2-8,19-21,34-35H2,1H3
InChIKeyDWDDBFKGRUJKLG-UHFFFAOYSA-N
MW560.69 g/mol
LogP6.84
Rot. Bonds17

About 7-[4-[3-(4-butoxyphenoxy)-3-oxoprop-1-enyl]phenoxy]heptyl 3,5-diaminobenzoate

7-[4-[3-(4-butoxyphenoxy)-3-oxoprop-1-enyl]phenoxy]heptyl 3,5-diaminobenzoate (PubChem CID 68527185) has the molecular formula C33H40N2O6 and a molecular weight of 560.69 g/mol. Its IUPAC name is 7-[4-[3-(4-butoxyphenoxy)-3-oxoprop-1-enyl]phenoxy]heptyl 3,5-diaminobenzoate.

Molecular Properties

Compound Name7-[4-[3-(4-butoxyphenoxy)-3-oxoprop-1-enyl]phenoxy]heptyl 3,5-diaminobenzoate
PubChem CID68527185
Molecular FormulaC33H40N2O6
Molecular Weight560.69 g/mol
Exact Mass560.29
IUPAC Name7-[4-[3-(4-butoxyphenoxy)-3-oxoprop-1-enyl]phenoxy]heptyl 3,5-diaminobenzoate
SMILESCCCCOc1ccc(OC(=O)C=Cc2ccc(OCCCCCCCOC(=O)c3cc(N)cc(N)c3)cc2)cc1
InChIInChI=1S/C33H40N2O6/c1-2-3-19-38-30-14-16-31(17-15-30)41-32(36)18-11-25-9-12-29(13-10-25)39-20-7-5-4-6-8-21-40-33(37)26-22-27(34)24-28(35)23-26/h9-18,22-24H,2-8,19-21,34-35H2,1H3
InChIKeyDWDDBFKGRUJKLG-UHFFFAOYSA-N
XLogP6.84
TPSA123.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.69
LogP ≤ 56.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

11-[4-[3-oxo-3-(4-pentoxyphenoxy)prop-1-enyl]phenoxy]undecyl 3,5-diaminobenzoate
CID 68530316
8-[4-[(E)-3-(4-butoxyphenoxy)-3-oxoprop-1-enyl]benzoyl]oxyoctyl 3,5-diaminobenzoate
CID 68529989
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
[6-oxo-6-[4-[(E)-3-oxo-3-(4-pentoxyphenoxy)prop-1-enyl]phenoxy]hexyl] 3,5-diaminobenzoate
CID 59217447
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
7-[4-[3-oxo-3-(4-pentanoyloxyphenoxy)prop-1-enyl]benzoyl]oxyheptyl 3,5-diaminobenzoate
CID 68528624
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-amino-5-methylbenzoate
CID 143211192

Frequently Asked Questions

What is the IUPAC name of 7-[4-[3-(4-butoxyphenoxy)-3-oxoprop-1-enyl]phenoxy]heptyl 3,5-diaminobenzoate?
The IUPAC name of 7-[4-[3-(4-butoxyphenoxy)-3-oxoprop-1-enyl]phenoxy]heptyl 3,5-diaminobenzoate (CID 68527185) is 7-[4-[3-(4-butoxyphenoxy)-3-oxoprop-1-enyl]phenoxy]heptyl 3,5-diaminobenzoate.
What is the SMILES notation for 7-[4-[3-(4-butoxyphenoxy)-3-oxoprop-1-enyl]phenoxy]heptyl 3,5-diaminobenzoate?
The canonical SMILES for 7-[4-[3-(4-butoxyphenoxy)-3-oxoprop-1-enyl]phenoxy]heptyl 3,5-diaminobenzoate is CCCCOc1ccc(OC(=O)C=Cc2ccc(OCCCCCCCOC(=O)c3cc(N)cc(N)c3)cc2)cc1.
What is the InChIKey of 7-[4-[3-(4-butoxyphenoxy)-3-oxoprop-1-enyl]phenoxy]heptyl 3,5-diaminobenzoate?
The InChIKey is DWDDBFKGRUJKLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N2O6/c1-2-3-19-38-30-14-16-31(17-15-30)41-32(36)18-11-25-9-12-29(13-10-25)39-20-7-5-4-6-8-21-40-33(37)26-22-27(34)24-28(35)23-26/h9-18,22-24H,2-8,19-21,34-35H2,1H3.
What are the key properties of 7-[4-[3-(4-butoxyphenoxy)-3-oxoprop-1-enyl]phenoxy]heptyl 3,5-diaminobenzoate?
7-[4-[3-(4-butoxyphenoxy)-3-oxoprop-1-enyl]phenoxy]heptyl 3,5-diaminobenzoate has a molecular weight of 560.69 g/mol, XLogP of 6.84, 17 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[3-(4-butoxyphenoxy)-3-oxoprop-1-enyl]phenoxy]heptyl 3,5-diaminobenzoate is sourced from PubChem (CID 68527185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).