7-[4-[3-oxo-3-(4-pentanoyloxyphenoxy)prop-1-enyl]benzoyl]oxyheptyl 3,5-diaminobenzoate

C35H40N2O8 — CID 68528624

IUPAC7-[4-[3-oxo-3-(4-pentanoyloxyphenoxy)prop-1-enyl]benzoyl]oxyheptyl 3,5-diaminobenzoate
SMILESCCCCC(=O)Oc1ccc(OC(=O)C=Cc2ccc(C(=O)OCCCCCCCOC(=O)c3cc(N)cc(N)c3)cc2)cc1
InChIInChI=1S/C35H40N2O8/c1-2-3-9-32(38)44-30-15-17-31(18-16-30)45-33(39)19-12-25-10-13-26(14-11-25)34(40)42-20-7-5-4-6-8-21-43-35(41)27-22-28(36)24-29(37)23-27/h10-19,22-24H,2-9,20-21,36-37H2,1H3
InChIKeyOHZJEYXKNSQJLP-UHFFFAOYSA-N
MW616.71 g/mol
LogP6.53
Rot. Bonds17

About 7-[4-[3-oxo-3-(4-pentanoyloxyphenoxy)prop-1-enyl]benzoyl]oxyheptyl 3,5-diaminobenzoate

7-[4-[3-oxo-3-(4-pentanoyloxyphenoxy)prop-1-enyl]benzoyl]oxyheptyl 3,5-diaminobenzoate (PubChem CID 68528624) has the molecular formula C35H40N2O8 and a molecular weight of 616.71 g/mol. Its IUPAC name is 7-[4-[3-oxo-3-(4-pentanoyloxyphenoxy)prop-1-enyl]benzoyl]oxyheptyl 3,5-diaminobenzoate.

Molecular Properties

Compound Name7-[4-[3-oxo-3-(4-pentanoyloxyphenoxy)prop-1-enyl]benzoyl]oxyheptyl 3,5-diaminobenzoate
PubChem CID68528624
Molecular FormulaC35H40N2O8
Molecular Weight616.71 g/mol
Exact Mass616.28
IUPAC Name7-[4-[3-oxo-3-(4-pentanoyloxyphenoxy)prop-1-enyl]benzoyl]oxyheptyl 3,5-diaminobenzoate
SMILESCCCCC(=O)Oc1ccc(OC(=O)C=Cc2ccc(C(=O)OCCCCCCCOC(=O)c3cc(N)cc(N)c3)cc2)cc1
InChIInChI=1S/C35H40N2O8/c1-2-3-9-32(38)44-30-15-17-31(18-16-30)45-33(39)19-12-25-10-13-26(14-11-25)34(40)42-20-7-5-4-6-8-21-43-35(41)27-22-28(36)24-29(37)23-27/h10-19,22-24H,2-9,20-21,36-37H2,1H3
InChIKeyOHZJEYXKNSQJLP-UHFFFAOYSA-N
XLogP6.53
TPSA157.24 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.71
LogP ≤ 56.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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 7-[4-[3-oxo-3-(4-pentanoyloxyphenoxy)prop-1-enyl]benzoyl]oxyheptyl 3,5-diaminobenzoate with MolForge

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Related Compounds

11-[4-[3-oxo-3-(4-pentanoyloxyphenoxy)prop-1-enyl]phenoxy]undecyl 3,5-diaminobenzoate
CID 68525550
[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
8-[4-[(E)-3-(4-butoxyphenoxy)-3-oxoprop-1-enyl]benzoyl]oxyoctyl 3,5-diaminobenzoate
CID 68529989
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
[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 7-[4-[3-oxo-3-(4-pentanoyloxyphenoxy)prop-1-enyl]benzoyl]oxyheptyl 3,5-diaminobenzoate?
The IUPAC name of 7-[4-[3-oxo-3-(4-pentanoyloxyphenoxy)prop-1-enyl]benzoyl]oxyheptyl 3,5-diaminobenzoate (CID 68528624) is 7-[4-[3-oxo-3-(4-pentanoyloxyphenoxy)prop-1-enyl]benzoyl]oxyheptyl 3,5-diaminobenzoate.
What is the SMILES notation for 7-[4-[3-oxo-3-(4-pentanoyloxyphenoxy)prop-1-enyl]benzoyl]oxyheptyl 3,5-diaminobenzoate?
The canonical SMILES for 7-[4-[3-oxo-3-(4-pentanoyloxyphenoxy)prop-1-enyl]benzoyl]oxyheptyl 3,5-diaminobenzoate is CCCCC(=O)Oc1ccc(OC(=O)C=Cc2ccc(C(=O)OCCCCCCCOC(=O)c3cc(N)cc(N)c3)cc2)cc1.
What is the InChIKey of 7-[4-[3-oxo-3-(4-pentanoyloxyphenoxy)prop-1-enyl]benzoyl]oxyheptyl 3,5-diaminobenzoate?
The InChIKey is OHZJEYXKNSQJLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40N2O8/c1-2-3-9-32(38)44-30-15-17-31(18-16-30)45-33(39)19-12-25-10-13-26(14-11-25)34(40)42-20-7-5-4-6-8-21-43-35(41)27-22-28(36)24-29(37)23-27/h10-19,22-24H,2-9,20-21,36-37H2,1H3.
What are the key properties of 7-[4-[3-oxo-3-(4-pentanoyloxyphenoxy)prop-1-enyl]benzoyl]oxyheptyl 3,5-diaminobenzoate?
7-[4-[3-oxo-3-(4-pentanoyloxyphenoxy)prop-1-enyl]benzoyl]oxyheptyl 3,5-diaminobenzoate has a molecular weight of 616.71 g/mol, XLogP of 6.53, 17 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[3-oxo-3-(4-pentanoyloxyphenoxy)prop-1-enyl]benzoyl]oxyheptyl 3,5-diaminobenzoate is sourced from PubChem (CID 68528624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).