[4-[[3,4-bis[[4-(4-decoxybenzoyl)oxy-2-hydroxyphenyl]methylideneamino]phenyl]iminomethyl]-3-hydroxyphenyl] 4-decoxybenzoate

C78H93N3O12 — CID 136801755

IUPAC[4-[[3,4-bis[[4-(4-decoxybenzoyl)oxy-2-hydroxyphenyl]methylideneamino]phenyl]iminomethyl]-3-hydroxyphenyl] 4-decoxybenzoate
SMILESCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(/C=N/c3ccc(/N=C/c4ccc(OC(=O)c5ccc(OCCCCCCCCCC)cc5)cc4O)c(/N=C/c4ccc(OC(=O)c5ccc(OCCCCCCCCCC)cc5)cc4O)c3)c(O)c2)cc1
InChIInChI=1S/C78H93N3O12/c1-4-7-10-13-16-19-22-25-48-88-65-38-28-58(29-39-65)76(85)91-68-44-34-61(73(82)52-68)55-79-64-37-47-71(80-56-62-35-45-69(53-74(62)83)92-77(86)59-30-40-66(41-31-59)89-49-26-23-20-17-14-11-8-5-2)72(51-64)81-57-63-36-46-70(54-75(63)84)93-78(87)60-32-42-67(43-33-60)90-50-27-24-21-18-15-12-9-6-3/h28-47,51-57,82-84H,4-27,48-50H2,1-3H3/b79-55+,80-56+,81-57+
InChIKeyUNIAYNFOJYSBHA-FYJBUULCSA-N
MW1264.61 g/mol
LogP20.27
Rot. Bonds42

About [4-[[3,4-bis[[4-(4-decoxybenzoyl)oxy-2-hydroxyphenyl]methylideneamino]phenyl]iminomethyl]-3-hydroxyphenyl] 4-decoxybenzoate

[4-[[3,4-bis[[4-(4-decoxybenzoyl)oxy-2-hydroxyphenyl]methylideneamino]phenyl]iminomethyl]-3-hydroxyphenyl] 4-decoxybenzoate (PubChem CID 136801755) has the molecular formula C78H93N3O12 and a molecular weight of 1264.61 g/mol. Its IUPAC name is [4-[[3,4-bis[[4-(4-decoxybenzoyl)oxy-2-hydroxyphenyl]methylideneamino]phenyl]iminomethyl]-3-hydroxyphenyl] 4-decoxybenzoate.

Molecular Properties

Compound Name[4-[[3,4-bis[[4-(4-decoxybenzoyl)oxy-2-hydroxyphenyl]methylideneamino]phenyl]iminomethyl]-3-hydroxyphenyl] 4-decoxybenzoate
PubChem CID136801755
Molecular FormulaC78H93N3O12
Molecular Weight1264.61 g/mol
Exact Mass1263.68
IUPAC Name[4-[[3,4-bis[[4-(4-decoxybenzoyl)oxy-2-hydroxyphenyl]methylideneamino]phenyl]iminomethyl]-3-hydroxyphenyl] 4-decoxybenzoate
SMILESCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(/C=N/c3ccc(/N=C/c4ccc(OC(=O)c5ccc(OCCCCCCCCCC)cc5)cc4O)c(/N=C/c4ccc(OC(=O)c5ccc(OCCCCCCCCCC)cc5)cc4O)c3)c(O)c2)cc1
InChIInChI=1S/C78H93N3O12/c1-4-7-10-13-16-19-22-25-48-88-65-38-28-58(29-39-65)76(85)91-68-44-34-61(73(82)52-68)55-79-64-37-47-71(80-56-62-35-45-69(53-74(62)83)92-77(86)59-30-40-66(41-31-59)89-49-26-23-20-17-14-11-8-5-2)72(51-64)81-57-63-36-46-70(54-75(63)84)93-78(87)60-32-42-67(43-33-60)90-50-27-24-21-18-15-12-9-6-3/h28-47,51-57,82-84H,4-27,48-50H2,1-3H3/b79-55+,80-56+,81-57+
InChIKeyUNIAYNFOJYSBHA-FYJBUULCSA-N
XLogP20.27
TPSA204.36 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds42
Heavy Atoms93
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001264.61
LogP ≤ 520.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

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'}

Analyze [4-[[3,4-bis[[4-(4-decoxybenzoyl)oxy-2-hydroxyphenyl]methylideneamino]phenyl]iminomethyl]-3-hydroxyphenyl] 4-decoxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[[4-fluoro-3-[[4-(4-hexadecoxybenzoyl)oxy-2-hydroxyphenyl]methylideneamino]phenyl]iminomethyl]-3-hydroxyphenyl] 4-hexadecoxybenzoate
CID 136700469
[3-hydroxy-4-[(4-hydroxyphenyl)iminomethyl]phenyl] 4-pentoxybenzoate
CID 136746703
[3-hydroxy-4-[(4-methylphenyl)iminomethyl]phenyl] 4-heptoxybenzoate
CID 136734504
[4-[(4-chlorophenyl)iminomethyl]-3-hydroxyphenyl] 4-octoxybenzoate
CID 136694215
[3-hydroxy-4-[(4-methoxyphenyl)iminomethyl]phenyl] 4-pentoxybenzoate
CID 136834355
[3-hydroxy-4-[(2-hydroxyphenyl)iminomethyl]phenyl] 4-octoxybenzoate
CID 136746724
[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-[(2-ethoxyphenyl)iminomethyl]-3-hydroxyphenyl] 4-pentoxybenzoate
CID 136834352
[4-(heptyliminomethyl)-3-hydroxyphenyl] 4-decoxybenzoate
CID 136721038
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-[[3,4-bis[[4-(4-decoxybenzoyl)oxy-2-hydroxyphenyl]methylideneamino]phenyl]iminomethyl]-3-hydroxyphenyl] 4-decoxybenzoate?
The IUPAC name of [4-[[3,4-bis[[4-(4-decoxybenzoyl)oxy-2-hydroxyphenyl]methylideneamino]phenyl]iminomethyl]-3-hydroxyphenyl] 4-decoxybenzoate (CID 136801755) is [4-[[3,4-bis[[4-(4-decoxybenzoyl)oxy-2-hydroxyphenyl]methylideneamino]phenyl]iminomethyl]-3-hydroxyphenyl] 4-decoxybenzoate.
What is the SMILES notation for [4-[[3,4-bis[[4-(4-decoxybenzoyl)oxy-2-hydroxyphenyl]methylideneamino]phenyl]iminomethyl]-3-hydroxyphenyl] 4-decoxybenzoate?
The canonical SMILES for [4-[[3,4-bis[[4-(4-decoxybenzoyl)oxy-2-hydroxyphenyl]methylideneamino]phenyl]iminomethyl]-3-hydroxyphenyl] 4-decoxybenzoate is CCCCCCCCCCOc1ccc(C(=O)Oc2ccc(/C=N/c3ccc(/N=C/c4ccc(OC(=O)c5ccc(OCCCCCCCCCC)cc5)cc4O)c(/N=C/c4ccc(OC(=O)c5ccc(OCCCCCCCCCC)cc5)cc4O)c3)c(O)c2)cc1.
What is the InChIKey of [4-[[3,4-bis[[4-(4-decoxybenzoyl)oxy-2-hydroxyphenyl]methylideneamino]phenyl]iminomethyl]-3-hydroxyphenyl] 4-decoxybenzoate?
The InChIKey is UNIAYNFOJYSBHA-FYJBUULCSA-N. The full InChI is InChI=1S/C78H93N3O12/c1-4-7-10-13-16-19-22-25-48-88-65-38-28-58(29-39-65)76(85)91-68-44-34-61(73(82)52-68)55-79-64-37-47-71(80-56-62-35-45-69(53-74(62)83)92-77(86)59-30-40-66(41-31-59)89-49-26-23-20-17-14-11-8-5-2)72(51-64)81-57-63-36-46-70(54-75(63)84)93-78(87)60-32-42-67(43-33-60)90-50-27-24-21-18-15-12-9-6-3/h28-47,51-57,82-84H,4-27,48-50H2,1-3H3/b79-55+,80-56+,81-57+.
What are the key properties of [4-[[3,4-bis[[4-(4-decoxybenzoyl)oxy-2-hydroxyphenyl]methylideneamino]phenyl]iminomethyl]-3-hydroxyphenyl] 4-decoxybenzoate?
[4-[[3,4-bis[[4-(4-decoxybenzoyl)oxy-2-hydroxyphenyl]methylideneamino]phenyl]iminomethyl]-3-hydroxyphenyl] 4-decoxybenzoate has a molecular weight of 1264.61 g/mol, XLogP of 20.27, 42 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[3,4-bis[[4-(4-decoxybenzoyl)oxy-2-hydroxyphenyl]methylideneamino]phenyl]iminomethyl]-3-hydroxyphenyl] 4-decoxybenzoate is sourced from PubChem (CID 136801755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).