ethyl (2S)-3-[4-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]phenyl]-2-(1,3-dioxoisoindol-2-yl)propanoate

C26H20Cl2N2O5 — CID 1100533

IUPACethyl (2S)-3-[4-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]phenyl]-2-(1,3-dioxoisoindol-2-yl)propanoate
SMILESCCOC(=O)[C@H](Cc1ccc(/N=C/c2cc(Cl)cc(Cl)c2O)cc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C26H20Cl2N2O5/c1-2-35-26(34)22(30-24(32)19-5-3-4-6-20(19)25(30)33)11-15-7-9-18(10-8-15)29-14-16-12-17(27)13-21(28)23(16)31/h3-10,12-14,22,31H,2,11H2,1H3/b29-14+/t22-/m0/s1
InChIKeyAACWRHFJUHVMRP-OFGWUUMASA-N
MW511.36 g/mol
LogP5.22
Rot. Bonds7

About ethyl (2S)-3-[4-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]phenyl]-2-(1,3-dioxoisoindol-2-yl)propanoate

ethyl (2S)-3-[4-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]phenyl]-2-(1,3-dioxoisoindol-2-yl)propanoate (PubChem CID 1100533) has the molecular formula C26H20Cl2N2O5 and a molecular weight of 511.36 g/mol. Its IUPAC name is ethyl (2S)-3-[4-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]phenyl]-2-(1,3-dioxoisoindol-2-yl)propanoate.

Molecular Properties

Compound Nameethyl (2S)-3-[4-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]phenyl]-2-(1,3-dioxoisoindol-2-yl)propanoate
PubChem CID1100533
Molecular FormulaC26H20Cl2N2O5
Molecular Weight511.36 g/mol
Exact Mass510.07
IUPAC Nameethyl (2S)-3-[4-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]phenyl]-2-(1,3-dioxoisoindol-2-yl)propanoate
SMILESCCOC(=O)[C@H](Cc1ccc(/N=C/c2cc(Cl)cc(Cl)c2O)cc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C26H20Cl2N2O5/c1-2-35-26(34)22(30-24(32)19-5-3-4-6-20(19)25(30)33)11-15-7-9-18(10-8-15)29-14-16-12-17(27)13-21(28)23(16)31/h3-10,12-14,22,31H,2,11H2,1H3/b29-14+/t22-/m0/s1
InChIKeyAACWRHFJUHVMRP-OFGWUUMASA-N
XLogP5.22
TPSA96.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.36
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-3-[4-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]phenyl]-2-(1,3-dioxoisoindol-2-yl)propanoate?
The IUPAC name of ethyl (2S)-3-[4-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]phenyl]-2-(1,3-dioxoisoindol-2-yl)propanoate (CID 1100533) is ethyl (2S)-3-[4-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]phenyl]-2-(1,3-dioxoisoindol-2-yl)propanoate.
What is the SMILES notation for ethyl (2S)-3-[4-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]phenyl]-2-(1,3-dioxoisoindol-2-yl)propanoate?
The canonical SMILES for ethyl (2S)-3-[4-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]phenyl]-2-(1,3-dioxoisoindol-2-yl)propanoate is CCOC(=O)[C@H](Cc1ccc(/N=C/c2cc(Cl)cc(Cl)c2O)cc1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of ethyl (2S)-3-[4-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]phenyl]-2-(1,3-dioxoisoindol-2-yl)propanoate?
The InChIKey is AACWRHFJUHVMRP-OFGWUUMASA-N. The full InChI is InChI=1S/C26H20Cl2N2O5/c1-2-35-26(34)22(30-24(32)19-5-3-4-6-20(19)25(30)33)11-15-7-9-18(10-8-15)29-14-16-12-17(27)13-21(28)23(16)31/h3-10,12-14,22,31H,2,11H2,1H3/b29-14+/t22-/m0/s1.
What are the key properties of ethyl (2S)-3-[4-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]phenyl]-2-(1,3-dioxoisoindol-2-yl)propanoate?
ethyl (2S)-3-[4-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]phenyl]-2-(1,3-dioxoisoindol-2-yl)propanoate has a molecular weight of 511.36 g/mol, XLogP of 5.22, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-3-[4-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]phenyl]-2-(1,3-dioxoisoindol-2-yl)propanoate is sourced from PubChem (CID 1100533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).