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

C30H32N2O7 — CID 68528609

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

3-[4-[3-oxo-3-(4-pentanoyloxyphenoxy)prop-1-enyl]phenoxy]propyl 3,5-diaminobenzoate (PubChem CID 68528609) has the molecular formula C30H32N2O7 and a molecular weight of 532.59 g/mol. Its IUPAC name is 3-[4-[3-oxo-3-(4-pentanoyloxyphenoxy)prop-1-enyl]phenoxy]propyl 3,5-diaminobenzoate.

Molecular Properties

• Compound Name: 3-[4-[3-oxo-3-(4-pentanoyloxyphenoxy)prop-1-enyl]phenoxy]propyl 3,5-diaminobenzoate
• PubChem CID: 68528609
• Molecular Formula: C30H32N2O7
• Molecular Weight: 532.59 g/mol
• Exact Mass: 532.22
• IUPAC Name: 3-[4-[3-oxo-3-(4-pentanoyloxyphenoxy)prop-1-enyl]phenoxy]propyl 3,5-diaminobenzoate
• SMILES: CCCCC(=O)Oc1ccc(OC(=O)C=Cc2ccc(OCCCOC(=O)c3cc(N)cc(N)c3)cc2)cc1
• InChI: InChI=1S/C30H32N2O7/c1-2-3-5-28(33)38-26-11-13-27(14-12-26)39-29(34)15-8-21-6-9-25(10-7-21)36-16-4-17-37-30(35)22-18-23(31)20-24(32)19-22/h6-15,18-20H,2-5,16-17,31-32H2,1H3
• InChIKey: CRHBCGKJHVPYTN-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 140.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.59
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-oxo-3-(4-pentanoyloxyphenoxy)prop-1-enyl]phenoxy]propyl 3,5-diaminobenzoate?

The IUPAC name of 3-[4-[3-oxo-3-(4-pentanoyloxyphenoxy)prop-1-enyl]phenoxy]propyl 3,5-diaminobenzoate (CID 68528609) is 3-[4-[3-oxo-3-(4-pentanoyloxyphenoxy)prop-1-enyl]phenoxy]propyl 3,5-diaminobenzoate.

What is the SMILES notation for 3-[4-[3-oxo-3-(4-pentanoyloxyphenoxy)prop-1-enyl]phenoxy]propyl 3,5-diaminobenzoate?

The canonical SMILES for 3-[4-[3-oxo-3-(4-pentanoyloxyphenoxy)prop-1-enyl]phenoxy]propyl 3,5-diaminobenzoate is CCCCC(=O)Oc1ccc(OC(=O)C=Cc2ccc(OCCCOC(=O)c3cc(N)cc(N)c3)cc2)cc1.

What is the InChIKey of 3-[4-[3-oxo-3-(4-pentanoyloxyphenoxy)prop-1-enyl]phenoxy]propyl 3,5-diaminobenzoate?

The InChIKey is CRHBCGKJHVPYTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N2O7/c1-2-3-5-28(33)38-26-11-13-27(14-12-26)39-29(34)15-8-21-6-9-25(10-7-21)36-16-4-17-37-30(35)22-18-23(31)20-24(32)19-22/h6-15,18-20H,2-5,16-17,31-32H2,1H3.

What are the key properties of 3-[4-[3-oxo-3-(4-pentanoyloxyphenoxy)prop-1-enyl]phenoxy]propyl 3,5-diaminobenzoate?

3-[4-[3-oxo-3-(4-pentanoyloxyphenoxy)prop-1-enyl]phenoxy]propyl 3,5-diaminobenzoate has a molecular weight of 532.59 g/mol, XLogP of 5.19, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[3-oxo-3-(4-pentanoyloxyphenoxy)prop-1-enyl]phenoxy]propyl 3,5-diaminobenzoate is sourced from PubChem (CID 68528609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).