11-[4-[3-oxo-3-(4-pentanoyloxyphenoxy)prop-1-enyl]phenoxy]undecyl 3,5-diaminobenzoate

C38H48N2O7 — CID 68525550

IUPAC11-[4-[3-oxo-3-(4-pentanoyloxyphenoxy)prop-1-enyl]phenoxy]undecyl 3,5-diaminobenzoate
SMILESCCCCC(=O)Oc1ccc(OC(=O)C=Cc2ccc(OCCCCCCCCCCCOC(=O)c3cc(N)cc(N)c3)cc2)cc1
InChIInChI=1S/C38H48N2O7/c1-2-3-13-36(41)46-34-19-21-35(22-20-34)47-37(42)23-16-29-14-17-33(18-15-29)44-24-11-9-7-5-4-6-8-10-12-25-45-38(43)30-26-31(39)28-32(40)27-30/h14-23,26-28H,2-13,24-25,39-40H2,1H3
InChIKeyQSQLSYIHWBYWOS-UHFFFAOYSA-N
MW644.81 g/mol
LogP8.31
Rot. Bonds21

About 11-[4-[3-oxo-3-(4-pentanoyloxyphenoxy)prop-1-enyl]phenoxy]undecyl 3,5-diaminobenzoate

11-[4-[3-oxo-3-(4-pentanoyloxyphenoxy)prop-1-enyl]phenoxy]undecyl 3,5-diaminobenzoate (PubChem CID 68525550) has the molecular formula C38H48N2O7 and a molecular weight of 644.81 g/mol. Its IUPAC name is 11-[4-[3-oxo-3-(4-pentanoyloxyphenoxy)prop-1-enyl]phenoxy]undecyl 3,5-diaminobenzoate.

Molecular Properties

Compound Name11-[4-[3-oxo-3-(4-pentanoyloxyphenoxy)prop-1-enyl]phenoxy]undecyl 3,5-diaminobenzoate
PubChem CID68525550
Molecular FormulaC38H48N2O7
Molecular Weight644.81 g/mol
Exact Mass644.35
IUPAC Name11-[4-[3-oxo-3-(4-pentanoyloxyphenoxy)prop-1-enyl]phenoxy]undecyl 3,5-diaminobenzoate
SMILESCCCCC(=O)Oc1ccc(OC(=O)C=Cc2ccc(OCCCCCCCCCCCOC(=O)c3cc(N)cc(N)c3)cc2)cc1
InChIInChI=1S/C38H48N2O7/c1-2-3-13-36(41)46-34-19-21-35(22-20-34)47-37(42)23-16-29-14-17-33(18-15-29)44-24-11-9-7-5-4-6-8-10-12-25-45-38(43)30-26-31(39)28-32(40)27-30/h14-23,26-28H,2-13,24-25,39-40H2,1H3
InChIKeyQSQLSYIHWBYWOS-UHFFFAOYSA-N
XLogP8.31
TPSA140.17 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.81
LogP ≤ 58.31
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'}

Analyze 11-[4-[3-oxo-3-(4-pentanoyloxyphenoxy)prop-1-enyl]phenoxy]undecyl 3,5-diaminobenzoate with MolForge

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Related Compounds

[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
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
8-[4-[(E)-3-(4-butoxyphenoxy)-3-oxoprop-1-enyl]benzoyl]oxyoctyl 3,5-diaminobenzoate
CID 68529989
[6-oxo-6-[4-[(E)-3-oxo-3-(4-pentoxyphenoxy)prop-1-enyl]phenoxy]hexyl] 3-amino-5-methylbenzoate
CID 143211192
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

Frequently Asked Questions

What is the IUPAC name of 11-[4-[3-oxo-3-(4-pentanoyloxyphenoxy)prop-1-enyl]phenoxy]undecyl 3,5-diaminobenzoate?
The IUPAC name of 11-[4-[3-oxo-3-(4-pentanoyloxyphenoxy)prop-1-enyl]phenoxy]undecyl 3,5-diaminobenzoate (CID 68525550) is 11-[4-[3-oxo-3-(4-pentanoyloxyphenoxy)prop-1-enyl]phenoxy]undecyl 3,5-diaminobenzoate.
What is the SMILES notation for 11-[4-[3-oxo-3-(4-pentanoyloxyphenoxy)prop-1-enyl]phenoxy]undecyl 3,5-diaminobenzoate?
The canonical SMILES for 11-[4-[3-oxo-3-(4-pentanoyloxyphenoxy)prop-1-enyl]phenoxy]undecyl 3,5-diaminobenzoate is CCCCC(=O)Oc1ccc(OC(=O)C=Cc2ccc(OCCCCCCCCCCCOC(=O)c3cc(N)cc(N)c3)cc2)cc1.
What is the InChIKey of 11-[4-[3-oxo-3-(4-pentanoyloxyphenoxy)prop-1-enyl]phenoxy]undecyl 3,5-diaminobenzoate?
The InChIKey is QSQLSYIHWBYWOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H48N2O7/c1-2-3-13-36(41)46-34-19-21-35(22-20-34)47-37(42)23-16-29-14-17-33(18-15-29)44-24-11-9-7-5-4-6-8-10-12-25-45-38(43)30-26-31(39)28-32(40)27-30/h14-23,26-28H,2-13,24-25,39-40H2,1H3.
What are the key properties of 11-[4-[3-oxo-3-(4-pentanoyloxyphenoxy)prop-1-enyl]phenoxy]undecyl 3,5-diaminobenzoate?
11-[4-[3-oxo-3-(4-pentanoyloxyphenoxy)prop-1-enyl]phenoxy]undecyl 3,5-diaminobenzoate has a molecular weight of 644.81 g/mol, XLogP of 8.31, 21 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[4-[3-oxo-3-(4-pentanoyloxyphenoxy)prop-1-enyl]phenoxy]undecyl 3,5-diaminobenzoate is sourced from PubChem (CID 68525550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).