[4-[[4-(6-dodecoxy-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-3-hydroxyphenyl] 4-decoxybenzoate

C49H62N2O6 — CID 136776930

IUPAC[4-[[4-(6-dodecoxy-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-3-hydroxyphenyl] 4-decoxybenzoate
SMILESCCCCCCCCCCCCOc1ccc2nc(-c3ccc(/N=C/c4ccc(OC(=O)c5ccc(OCCCCCCCCCC)cc5)cc4O)cc3)oc2c1
InChIInChI=1S/C49H62N2O6/c1-3-5-7-9-11-13-14-16-18-20-34-55-43-31-32-45-47(36-43)57-48(51-45)38-21-26-41(27-22-38)50-37-40-25-30-44(35-46(40)52)56-49(53)39-23-28-42(29-24-39)54-33-19-17-15-12-10-8-6-4-2/h21-32,35-37,52H,3-20,33-34H2,1-2H3/b50-37+
InChIKeyFOTINCGRUBWIRO-LACWYXCGSA-N
MW775.04 g/mol
LogP13.99
Rot. Bonds27

About [4-[[4-(6-dodecoxy-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-3-hydroxyphenyl] 4-decoxybenzoate

[4-[[4-(6-dodecoxy-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-3-hydroxyphenyl] 4-decoxybenzoate (PubChem CID 136776930) has the molecular formula C49H62N2O6 and a molecular weight of 775.04 g/mol. Its IUPAC name is [4-[[4-(6-dodecoxy-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-3-hydroxyphenyl] 4-decoxybenzoate.

Molecular Properties

Compound Name[4-[[4-(6-dodecoxy-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-3-hydroxyphenyl] 4-decoxybenzoate
PubChem CID136776930
Molecular FormulaC49H62N2O6
Molecular Weight775.04 g/mol
Exact Mass774.46
IUPAC Name[4-[[4-(6-dodecoxy-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-3-hydroxyphenyl] 4-decoxybenzoate
SMILESCCCCCCCCCCCCOc1ccc2nc(-c3ccc(/N=C/c4ccc(OC(=O)c5ccc(OCCCCCCCCCC)cc5)cc4O)cc3)oc2c1
InChIInChI=1S/C49H62N2O6/c1-3-5-7-9-11-13-14-16-18-20-34-55-43-31-32-45-47(36-43)57-48(51-45)38-21-26-41(27-22-38)50-37-40-25-30-44(35-46(40)52)56-49(53)39-23-28-42(29-24-39)54-33-19-17-15-12-10-8-6-4-2/h21-32,35-37,52H,3-20,33-34H2,1-2H3/b50-37+
InChIKeyFOTINCGRUBWIRO-LACWYXCGSA-N
XLogP13.99
TPSA103.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds27
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.04
LogP ≤ 513.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[3-hydroxy-4-[[4-(6-octadecoxy-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenyl] 4-(6-cyclopenta-2,4-dien-1-ylhexoxy)benzoate
CID 136776929
[3-hydroxy-4-[[4-(6-octadecoxy-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenyl] 3,4,5-tridodecoxybenzoate
CID 136790261
[3-hydroxy-4-[[4-(6-tetradecoxy-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenyl] 3,4,5-tridodecoxybenzoate
CID 136790257
[3-hydroxy-4-[(4-methylphenyl)iminomethyl]phenyl] 4-heptoxybenzoate
CID 136734504
[3-hydroxy-4-[(4-methoxyphenyl)iminomethyl]phenyl] 4-pentoxybenzoate
CID 136834355
[3-hydroxy-4-[(4-hydroxyphenyl)iminomethyl]phenyl] 4-pentoxybenzoate
CID 136746703
[4-[(4-chlorophenyl)iminomethyl]-3-hydroxyphenyl] 4-octoxybenzoate
CID 136694215
[3-butoxy-4-[[4-[(4-butoxy-2-hydroxyphenyl)methylideneamino]phenyl]diazenyl]phenyl] 4-tetradecoxybenzoate
CID 136815044
[4-[(4-cyanophenyl)iminomethyl]-3-hydroxyphenyl] 4-pentoxybenzoate
CID 136738093
[4-[[3,4-bis[[4-(4-decoxybenzoyl)oxy-2-hydroxyphenyl]methylideneamino]phenyl]iminomethyl]-3-hydroxyphenyl] 4-decoxybenzoate
CID 136801755
5-[4-[(4-dodecoxy-2-hydroxyphenyl)methylideneamino]benzoyl]oxypentyl 4-[(4-dodecoxy-2-hydroxyphenyl)methylideneamino]benzoate
CID 136912163
[2-[4-[(2-hydroxy-4-pentoxyphenyl)methylideneamino]benzoyl]oxyphenyl] 4-[(2-hydroxy-4-pentoxyphenyl)methylideneamino]benzoate
CID 136879525

Frequently Asked Questions

What is the IUPAC name of [4-[[4-(6-dodecoxy-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-3-hydroxyphenyl] 4-decoxybenzoate?
The IUPAC name of [4-[[4-(6-dodecoxy-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-3-hydroxyphenyl] 4-decoxybenzoate (CID 136776930) is [4-[[4-(6-dodecoxy-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-3-hydroxyphenyl] 4-decoxybenzoate.
What is the SMILES notation for [4-[[4-(6-dodecoxy-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-3-hydroxyphenyl] 4-decoxybenzoate?
The canonical SMILES for [4-[[4-(6-dodecoxy-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-3-hydroxyphenyl] 4-decoxybenzoate is CCCCCCCCCCCCOc1ccc2nc(-c3ccc(/N=C/c4ccc(OC(=O)c5ccc(OCCCCCCCCCC)cc5)cc4O)cc3)oc2c1.
What is the InChIKey of [4-[[4-(6-dodecoxy-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-3-hydroxyphenyl] 4-decoxybenzoate?
The InChIKey is FOTINCGRUBWIRO-LACWYXCGSA-N. The full InChI is InChI=1S/C49H62N2O6/c1-3-5-7-9-11-13-14-16-18-20-34-55-43-31-32-45-47(36-43)57-48(51-45)38-21-26-41(27-22-38)50-37-40-25-30-44(35-46(40)52)56-49(53)39-23-28-42(29-24-39)54-33-19-17-15-12-10-8-6-4-2/h21-32,35-37,52H,3-20,33-34H2,1-2H3/b50-37+.
What are the key properties of [4-[[4-(6-dodecoxy-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-3-hydroxyphenyl] 4-decoxybenzoate?
[4-[[4-(6-dodecoxy-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-3-hydroxyphenyl] 4-decoxybenzoate has a molecular weight of 775.04 g/mol, XLogP of 13.99, 27 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-(6-dodecoxy-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-3-hydroxyphenyl] 4-decoxybenzoate is sourced from PubChem (CID 136776930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).