[[10-benzoyloxyimino-1,10-bis(2-hydroxy-5-methoxyphenyl)decylidene]amino] benzoate

C38H40N2O8 — CID 4694704

IUPAC[[10-benzoyloxyimino-1,10-bis(2-hydroxy-5-methoxyphenyl)decylidene]amino] benzoate
SMILESCOc1ccc(O)c(C(CCCCCCCCC(=NOC(=O)c2ccccc2)c2cc(OC)ccc2O)=NOC(=O)c2ccccc2)c1
InChIInChI=1S/C38H40N2O8/c1-45-29-21-23-35(41)31(25-29)33(39-47-37(43)27-15-9-7-10-16-27)19-13-5-3-4-6-14-20-34(32-26-30(46-2)22-24-36(32)42)40-48-38(44)28-17-11-8-12-18-28/h7-12,15-18,21-26,41-42H,3-6,13-14,19-20H2,1-2H3
InChIKeyALFIEKPZZLOTMH-UHFFFAOYSA-N
MW652.74 g/mol
LogP8.06
Rot. Bonds17

About [[10-benzoyloxyimino-1,10-bis(2-hydroxy-5-methoxyphenyl)decylidene]amino] benzoate

[[10-benzoyloxyimino-1,10-bis(2-hydroxy-5-methoxyphenyl)decylidene]amino] benzoate (PubChem CID 4694704) has the molecular formula C38H40N2O8 and a molecular weight of 652.74 g/mol. Its IUPAC name is [[10-benzoyloxyimino-1,10-bis(2-hydroxy-5-methoxyphenyl)decylidene]amino] benzoate.

Molecular Properties

Compound Name[[10-benzoyloxyimino-1,10-bis(2-hydroxy-5-methoxyphenyl)decylidene]amino] benzoate
PubChem CID4694704
Molecular FormulaC38H40N2O8
Molecular Weight652.74 g/mol
Exact Mass652.28
IUPAC Name[[10-benzoyloxyimino-1,10-bis(2-hydroxy-5-methoxyphenyl)decylidene]amino] benzoate
SMILESCOc1ccc(O)c(C(CCCCCCCCC(=NOC(=O)c2ccccc2)c2cc(OC)ccc2O)=NOC(=O)c2ccccc2)c1
InChIInChI=1S/C38H40N2O8/c1-45-29-21-23-35(41)31(25-29)33(39-47-37(43)27-15-9-7-10-16-27)19-13-5-3-4-6-14-20-34(32-26-30(46-2)22-24-36(32)42)40-48-38(44)28-17-11-8-12-18-28/h7-12,15-18,21-26,41-42H,3-6,13-14,19-20H2,1-2H3
InChIKeyALFIEKPZZLOTMH-UHFFFAOYSA-N
XLogP8.06
TPSA136.24 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.74
LogP ≤ 58.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [[10-benzoyloxyimino-1,10-bis(2-hydroxy-5-methoxyphenyl)decylidene]amino] benzoate with MolForge

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Related Compounds

N-benzoyl-N-butyl-2-hydroxy-5-methoxybenzamide
CID 11771780
N-[(E)-1-(2-hydroxy-5-methoxyphenyl)pentylideneamino]benzenesulfonamide
CID 135589157
[[amino(phenyl)methylidene]amino] 4-methoxybenzoate
CID 2841874
(1-phenylhexylideneamino) 4-phenylbenzoate
CID 3098243
(2-hydroxy-5-methoxyphenyl)-(2-hydroxyphenyl)methanone
CID 12761367
[(E)-1-(2-hydroxyphenyl)propylideneamino] 4-phenylbenzoate
CID 135619834
[(E)-[amino(phenyl)methylidene]amino] 3,5-dimethoxybenzoate
CID 40528949
1-(2-hydroxy-4-methoxyphenyl)-3-phenylpropane-1,3-dione
CID 11414548
ethyl 5-benzoyloxy-2-hydroxybenzoate
CID 18544052
[(E)-(1-oxo-1-phenyloctan-2-ylidene)amino] benzoate
CID 164704501
1-(3-fluorophenyl)-3-(2-hydroxy-5-methoxyphenyl)propane-1,3-dione
CID 873956
CID 175499515
CID 175499515

Frequently Asked Questions

What is the IUPAC name of [[10-benzoyloxyimino-1,10-bis(2-hydroxy-5-methoxyphenyl)decylidene]amino] benzoate?
The IUPAC name of [[10-benzoyloxyimino-1,10-bis(2-hydroxy-5-methoxyphenyl)decylidene]amino] benzoate (CID 4694704) is [[10-benzoyloxyimino-1,10-bis(2-hydroxy-5-methoxyphenyl)decylidene]amino] benzoate.
What is the SMILES notation for [[10-benzoyloxyimino-1,10-bis(2-hydroxy-5-methoxyphenyl)decylidene]amino] benzoate?
The canonical SMILES for [[10-benzoyloxyimino-1,10-bis(2-hydroxy-5-methoxyphenyl)decylidene]amino] benzoate is COc1ccc(O)c(C(CCCCCCCCC(=NOC(=O)c2ccccc2)c2cc(OC)ccc2O)=NOC(=O)c2ccccc2)c1.
What is the InChIKey of [[10-benzoyloxyimino-1,10-bis(2-hydroxy-5-methoxyphenyl)decylidene]amino] benzoate?
The InChIKey is ALFIEKPZZLOTMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40N2O8/c1-45-29-21-23-35(41)31(25-29)33(39-47-37(43)27-15-9-7-10-16-27)19-13-5-3-4-6-14-20-34(32-26-30(46-2)22-24-36(32)42)40-48-38(44)28-17-11-8-12-18-28/h7-12,15-18,21-26,41-42H,3-6,13-14,19-20H2,1-2H3.
What are the key properties of [[10-benzoyloxyimino-1,10-bis(2-hydroxy-5-methoxyphenyl)decylidene]amino] benzoate?
[[10-benzoyloxyimino-1,10-bis(2-hydroxy-5-methoxyphenyl)decylidene]amino] benzoate has a molecular weight of 652.74 g/mol, XLogP of 8.06, 17 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [[10-benzoyloxyimino-1,10-bis(2-hydroxy-5-methoxyphenyl)decylidene]amino] benzoate is sourced from PubChem (CID 4694704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).