2-hydroxyethyl 4-[4-[(2E)-2-acetyloxyiminotridecanoyl]phenoxy]benzoate

C30H39NO7 — CID 172961853

IUPAC2-hydroxyethyl 4-[4-[(2E)-2-acetyloxyiminotridecanoyl]phenoxy]benzoate
SMILESCCCCCCCCCCC/C(=N\OC(C)=O)C(=O)c1ccc(Oc2ccc(C(=O)OCCO)cc2)cc1
InChIInChI=1S/C30H39NO7/c1-3-4-5-6-7-8-9-10-11-12-28(31-38-23(2)33)29(34)24-13-17-26(18-14-24)37-27-19-15-25(16-20-27)30(35)36-22-21-32/h13-20,32H,3-12,21-22H2,1-2H3/b31-28+
InChIKeySBJJJDBEQOKWMN-CCFHIKDMSA-N
MW525.64 g/mol
LogP6.65
Rot. Bonds18

About 2-hydroxyethyl 4-[4-[(2E)-2-acetyloxyiminotridecanoyl]phenoxy]benzoate

2-hydroxyethyl 4-[4-[(2E)-2-acetyloxyiminotridecanoyl]phenoxy]benzoate (PubChem CID 172961853) has the molecular formula C30H39NO7 and a molecular weight of 525.64 g/mol. Its IUPAC name is 2-hydroxyethyl 4-[4-[(2E)-2-acetyloxyiminotridecanoyl]phenoxy]benzoate.

Molecular Properties

Compound Name2-hydroxyethyl 4-[4-[(2E)-2-acetyloxyiminotridecanoyl]phenoxy]benzoate
PubChem CID172961853
Molecular FormulaC30H39NO7
Molecular Weight525.64 g/mol
Exact Mass525.27
IUPAC Name2-hydroxyethyl 4-[4-[(2E)-2-acetyloxyiminotridecanoyl]phenoxy]benzoate
SMILESCCCCCCCCCCC/C(=N\OC(C)=O)C(=O)c1ccc(Oc2ccc(C(=O)OCCO)cc2)cc1
InChIInChI=1S/C30H39NO7/c1-3-4-5-6-7-8-9-10-11-12-28(31-38-23(2)33)29(34)24-13-17-26(18-14-24)37-27-19-15-25(16-20-27)30(35)36-22-21-32/h13-20,32H,3-12,21-22H2,1-2H3/b31-28+
InChIKeySBJJJDBEQOKWMN-CCFHIKDMSA-N
XLogP6.65
TPSA111.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.64
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'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'}

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Related Compounds

butyl 4-(4-butoxycarbonylphenoxy)benzoate
CID 139890645
[(E)-(1-oxo-1-phenyloctan-2-ylidene)amino] benzoate
CID 164704501
[(E)-[1-(9H-fluoren-2-yl)-1-oxooctan-2-ylidene]amino] acetate
CID 164786879
[[1-(4-benzoylphenyl)-1-oxoheptan-2-ylidene]amino] benzoate
CID 87071558
[4-[6-[(2E)-2-acetyloxyiminooctanoyl]-9-ethylcarbazole-3-carbonyl]phenyl] acetate
CID 156846362
4-O-(2-butoxyethyl) 1-O-(2-hydroxyethyl) benzene-1,4-dicarboxylate
CID 175437580
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
[(E)-[1-oxo-1-(4-phenylsulfanylphenyl)heptan-2-ylidene]amino] benzoate
CID 59248448
dodecyl 4-[2-[4-[4-[2-(4-dodecoxycarbonylphenyl)-2-oxoacetyl]benzoyl]oxycarbonylphenyl]-2-oxoacetyl]benzoate
CID 57191655
1-[4-(4-octadecanoylphenoxy)phenyl]octadecan-1-one
CID 71345622
bis(dibutyl benzene-1,4-dicarboxylate);hydrogen peroxide
CID 175173285

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl 4-[4-[(2E)-2-acetyloxyiminotridecanoyl]phenoxy]benzoate?
The IUPAC name of 2-hydroxyethyl 4-[4-[(2E)-2-acetyloxyiminotridecanoyl]phenoxy]benzoate (CID 172961853) is 2-hydroxyethyl 4-[4-[(2E)-2-acetyloxyiminotridecanoyl]phenoxy]benzoate.
What is the SMILES notation for 2-hydroxyethyl 4-[4-[(2E)-2-acetyloxyiminotridecanoyl]phenoxy]benzoate?
The canonical SMILES for 2-hydroxyethyl 4-[4-[(2E)-2-acetyloxyiminotridecanoyl]phenoxy]benzoate is CCCCCCCCCCC/C(=N\OC(C)=O)C(=O)c1ccc(Oc2ccc(C(=O)OCCO)cc2)cc1.
What is the InChIKey of 2-hydroxyethyl 4-[4-[(2E)-2-acetyloxyiminotridecanoyl]phenoxy]benzoate?
The InChIKey is SBJJJDBEQOKWMN-CCFHIKDMSA-N. The full InChI is InChI=1S/C30H39NO7/c1-3-4-5-6-7-8-9-10-11-12-28(31-38-23(2)33)29(34)24-13-17-26(18-14-24)37-27-19-15-25(16-20-27)30(35)36-22-21-32/h13-20,32H,3-12,21-22H2,1-2H3/b31-28+.
What are the key properties of 2-hydroxyethyl 4-[4-[(2E)-2-acetyloxyiminotridecanoyl]phenoxy]benzoate?
2-hydroxyethyl 4-[4-[(2E)-2-acetyloxyiminotridecanoyl]phenoxy]benzoate has a molecular weight of 525.64 g/mol, XLogP of 6.65, 18 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl 4-[4-[(2E)-2-acetyloxyiminotridecanoyl]phenoxy]benzoate is sourced from PubChem (CID 172961853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).