[4-(phenyliminomethyl)phenyl] 4-propoxybenzoate

C23H21NO3 — CID 86006119

IUPAC[4-(phenyliminomethyl)phenyl] 4-propoxybenzoate
SMILESCCCOc1ccc(C(=O)Oc2ccc(/C=N/c3ccccc3)cc2)cc1
InChIInChI=1S/C23H21NO3/c1-2-16-26-21-14-10-19(11-15-21)23(25)27-22-12-8-18(9-13-22)17-24-20-6-4-3-5-7-20/h3-15,17H,2,16H2,1H3/b24-17+
InChIKeyJUSRWIHOPYMHPM-JJIBRWJFSA-N
MW359.43 g/mol
LogP5.45
Rot. Bonds7

About [4-(phenyliminomethyl)phenyl] 4-propoxybenzoate

[4-(phenyliminomethyl)phenyl] 4-propoxybenzoate (PubChem CID 86006119) has the molecular formula C23H21NO3 and a molecular weight of 359.43 g/mol. Its IUPAC name is [4-(phenyliminomethyl)phenyl] 4-propoxybenzoate.

Molecular Properties

Compound Name[4-(phenyliminomethyl)phenyl] 4-propoxybenzoate
PubChem CID86006119
Molecular FormulaC23H21NO3
Molecular Weight359.43 g/mol
Exact Mass359.15
IUPAC Name[4-(phenyliminomethyl)phenyl] 4-propoxybenzoate
SMILESCCCOc1ccc(C(=O)Oc2ccc(/C=N/c3ccccc3)cc2)cc1
InChIInChI=1S/C23H21NO3/c1-2-16-26-21-14-10-19(11-15-21)23(25)27-22-12-8-18(9-13-22)17-24-20-6-4-3-5-7-20/h3-15,17H,2,16H2,1H3/b24-17+
InChIKeyJUSRWIHOPYMHPM-JJIBRWJFSA-N
XLogP5.45
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.43
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-[4-[[4-[4-(4-hexadecoxybenzoyl)oxybenzoyl]oxyphenyl]iminomethyl]phenoxy]carbonylphenyl] 4-hexadecoxybenzoate
CID 122226106
[4-[[4-[[4-(4-heptoxybenzoyl)oxyphenyl]iminomethyl]phenyl]methylideneamino]phenyl] 4-heptoxybenzoate
CID 102158254
[4-[[4-[2-[4-[[4-(4-hexoxybenzoyl)oxyphenyl]methylideneamino]phenoxy]ethoxy]phenyl]iminomethyl]phenyl] 4-hexoxybenzoate
CID 102027755
[4-[[3-[[4-(4-decoxybenzoyl)oxyphenyl]methylideneamino]phenyl]iminomethyl]phenyl] 4-decoxybenzoate
CID 101148419
[4-[(2-bromophenyl)iminomethyl]phenyl] 4-propoxybenzoate
CID 101016329
[4-[(4-butoxyphenyl)methylideneamino]phenyl] 4-tert-butylbenzoate
CID 101016507
[4-[(3-iodophenyl)iminomethyl]phenyl] 4-butoxybenzoate
CID 101016344
[4-(pyridin-3-yliminomethyl)phenyl] 4-butoxybenzoate
CID 101101767
3-[4-[(4-propoxyphenyl)methylideneamino]benzoyl]oxypropyl 4-[(4-propoxyphenyl)methylideneamino]benzoate
CID 102594777
[4-[(4-chlorophenyl)methylideneamino]phenyl] 4-pentoxybenzoate
CID 4071198
[4-[[4-[4-[(4-decoxyphenyl)iminomethyl]benzoyl]oxyphenyl]methyl]phenyl] 4-[(4-decoxyphenyl)iminomethyl]benzoate
CID 102596585
[3-[4-[(4-tetradecoxyphenyl)iminomethyl]benzoyl]oxyphenyl] 4-[(4-hexoxyphenyl)iminomethyl]benzoate
CID 102214417

Frequently Asked Questions

What is the IUPAC name of [4-(phenyliminomethyl)phenyl] 4-propoxybenzoate?
The IUPAC name of [4-(phenyliminomethyl)phenyl] 4-propoxybenzoate (CID 86006119) is [4-(phenyliminomethyl)phenyl] 4-propoxybenzoate.
What is the SMILES notation for [4-(phenyliminomethyl)phenyl] 4-propoxybenzoate?
The canonical SMILES for [4-(phenyliminomethyl)phenyl] 4-propoxybenzoate is CCCOc1ccc(C(=O)Oc2ccc(/C=N/c3ccccc3)cc2)cc1.
What is the InChIKey of [4-(phenyliminomethyl)phenyl] 4-propoxybenzoate?
The InChIKey is JUSRWIHOPYMHPM-JJIBRWJFSA-N. The full InChI is InChI=1S/C23H21NO3/c1-2-16-26-21-14-10-19(11-15-21)23(25)27-22-12-8-18(9-13-22)17-24-20-6-4-3-5-7-20/h3-15,17H,2,16H2,1H3/b24-17+.
What are the key properties of [4-(phenyliminomethyl)phenyl] 4-propoxybenzoate?
[4-(phenyliminomethyl)phenyl] 4-propoxybenzoate has a molecular weight of 359.43 g/mol, XLogP of 5.45, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(phenyliminomethyl)phenyl] 4-propoxybenzoate is sourced from PubChem (CID 86006119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).