3-iminopropyl 4-(4-heptylphenyl)benzoate

C23H29NO2 — CID 143394535

IUPAC3-iminopropyl 4-(4-heptylphenyl)benzoate
SMILES[H]/N=C/CCOC(=O)c1ccc(-c2ccc(CCCCCCC)cc2)cc1
InChIInChI=1S/C23H29NO2/c1-2-3-4-5-6-8-19-9-11-20(12-10-19)21-13-15-22(16-14-21)23(25)26-18-7-17-24/h9-17,24H,2-8,18H2,1H3/b24-17+
InChIKeyOWDZQNMTQFFHQM-JJIBRWJFSA-N
MW351.49 g/mol
LogP6.06
Rot. Bonds11

About 3-iminopropyl 4-(4-heptylphenyl)benzoate

3-iminopropyl 4-(4-heptylphenyl)benzoate (PubChem CID 143394535) has the molecular formula C23H29NO2 and a molecular weight of 351.49 g/mol. Its IUPAC name is 3-iminopropyl 4-(4-heptylphenyl)benzoate.

Molecular Properties

Compound Name3-iminopropyl 4-(4-heptylphenyl)benzoate
PubChem CID143394535
Molecular FormulaC23H29NO2
Molecular Weight351.49 g/mol
Exact Mass351.22
IUPAC Name3-iminopropyl 4-(4-heptylphenyl)benzoate
SMILES[H]/N=C/CCOC(=O)c1ccc(-c2ccc(CCCCCCC)cc2)cc1
InChIInChI=1S/C23H29NO2/c1-2-3-4-5-6-8-19-9-11-20(12-10-19)21-13-15-22(16-14-21)23(25)26-18-7-17-24/h9-17,24H,2-8,18H2,1H3/b24-17+
InChIKeyOWDZQNMTQFFHQM-JJIBRWJFSA-N
XLogP6.06
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.49
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

hexyl 4-(4-heptylphenyl)benzoate
CID 70501068
pentyl 4-(4-butylphenyl)benzoate
CID 70501993
ethyl 4-(4-heptylphenyl)benzoate
CID 146004855
hexadecyl 4-butylbenzoate
CID 530539
heptyl 4-butylbenzoate
CID 530533
octyl 4-butylbenzoate
CID 518663
ethyl 4-octylbenzoate
CID 19591720
hexadecyl 4-(4-hexadecoxycarbonylphenyl)benzoate
CID 3498087
7-[4-[4-(4-nonylphenoxy)carbonylphenoxy]carbonylphenoxy]heptyl 4-(4-heptylphenyl)benzoate
CID 102091630
2-methylbutyl 4-(4-octylphenyl)benzoate
CID 2851943
2-hexoxyethyl 4-butylbenzoate
CID 140608518
(4-hexylphenyl) 4-(4-pentylphenyl)benzoate
CID 54371034

Frequently Asked Questions

What is the IUPAC name of 3-iminopropyl 4-(4-heptylphenyl)benzoate?
The IUPAC name of 3-iminopropyl 4-(4-heptylphenyl)benzoate (CID 143394535) is 3-iminopropyl 4-(4-heptylphenyl)benzoate.
What is the SMILES notation for 3-iminopropyl 4-(4-heptylphenyl)benzoate?
The canonical SMILES for 3-iminopropyl 4-(4-heptylphenyl)benzoate is [H]/N=C/CCOC(=O)c1ccc(-c2ccc(CCCCCCC)cc2)cc1.
What is the InChIKey of 3-iminopropyl 4-(4-heptylphenyl)benzoate?
The InChIKey is OWDZQNMTQFFHQM-JJIBRWJFSA-N. The full InChI is InChI=1S/C23H29NO2/c1-2-3-4-5-6-8-19-9-11-20(12-10-19)21-13-15-22(16-14-21)23(25)26-18-7-17-24/h9-17,24H,2-8,18H2,1H3/b24-17+.
What are the key properties of 3-iminopropyl 4-(4-heptylphenyl)benzoate?
3-iminopropyl 4-(4-heptylphenyl)benzoate has a molecular weight of 351.49 g/mol, XLogP of 6.06, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iminopropyl 4-(4-heptylphenyl)benzoate is sourced from PubChem (CID 143394535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).