2-[[(1S,2S)-1,2-bis(2-chloro-6-fluoro-3-methoxyphenyl)-2-[(2-hydroxyphenyl)methylideneamino]ethyl]iminomethyl]phenol

C30H24Cl2F2N2O4 — CID 135488096

IUPAC2-[[(1S,2S)-1,2-bis(2-chloro-6-fluoro-3-methoxyphenyl)-2-[(2-hydroxyphenyl)methylideneamino]ethyl]iminomethyl]phenol
SMILESCOc1ccc(F)c([C@H](/N=C/c2ccccc2O)[C@@H](/N=C/c2ccccc2O)c2c(F)ccc(OC)c2Cl)c1Cl
InChIInChI=1S/C30H24Cl2F2N2O4/c1-39-23-13-11-19(33)25(27(23)31)29(35-15-17-7-3-5-9-21(17)37)30(36-16-18-8-4-6-10-22(18)38)26-20(34)12-14-24(40-2)28(26)32/h3-16,29-30,37-38H,1-2H3/b35-15+,36-16+/t29-,30-/m0/s1
InChIKeyPIGJHDBBOFDBEC-RPEVGVJCSA-N
MW585.43 g/mol
LogP7.72
Rot. Bonds9

About 2-[[(1S,2S)-1,2-bis(2-chloro-6-fluoro-3-methoxyphenyl)-2-[(2-hydroxyphenyl)methylideneamino]ethyl]iminomethyl]phenol

2-[[(1S,2S)-1,2-bis(2-chloro-6-fluoro-3-methoxyphenyl)-2-[(2-hydroxyphenyl)methylideneamino]ethyl]iminomethyl]phenol (PubChem CID 135488096) has the molecular formula C30H24Cl2F2N2O4 and a molecular weight of 585.43 g/mol. Its IUPAC name is 2-[[(1S,2S)-1,2-bis(2-chloro-6-fluoro-3-methoxyphenyl)-2-[(2-hydroxyphenyl)methylideneamino]ethyl]iminomethyl]phenol.

Molecular Properties

Compound Name2-[[(1S,2S)-1,2-bis(2-chloro-6-fluoro-3-methoxyphenyl)-2-[(2-hydroxyphenyl)methylideneamino]ethyl]iminomethyl]phenol
PubChem CID135488096
Molecular FormulaC30H24Cl2F2N2O4
Molecular Weight585.43 g/mol
Exact Mass584.11
IUPAC Name2-[[(1S,2S)-1,2-bis(2-chloro-6-fluoro-3-methoxyphenyl)-2-[(2-hydroxyphenyl)methylideneamino]ethyl]iminomethyl]phenol
SMILESCOc1ccc(F)c([C@H](/N=C/c2ccccc2O)[C@@H](/N=C/c2ccccc2O)c2c(F)ccc(OC)c2Cl)c1Cl
InChIInChI=1S/C30H24Cl2F2N2O4/c1-39-23-13-11-19(33)25(27(23)31)29(35-15-17-7-3-5-9-21(17)37)30(36-16-18-8-4-6-10-22(18)38)26-20(34)12-14-24(40-2)28(26)32/h3-16,29-30,37-38H,1-2H3/b35-15+,36-16+/t29-,30-/m0/s1
InChIKeyPIGJHDBBOFDBEC-RPEVGVJCSA-N
XLogP7.72
TPSA83.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.43
LogP ≤ 57.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1S,2S)-1,2-bis(2-chloro-6-fluoro-3-methoxyphenyl)-2-[(2-hydroxyphenyl)methylideneamino]ethyl]iminomethyl]phenol?
The IUPAC name of 2-[[(1S,2S)-1,2-bis(2-chloro-6-fluoro-3-methoxyphenyl)-2-[(2-hydroxyphenyl)methylideneamino]ethyl]iminomethyl]phenol (CID 135488096) is 2-[[(1S,2S)-1,2-bis(2-chloro-6-fluoro-3-methoxyphenyl)-2-[(2-hydroxyphenyl)methylideneamino]ethyl]iminomethyl]phenol.
What is the SMILES notation for 2-[[(1S,2S)-1,2-bis(2-chloro-6-fluoro-3-methoxyphenyl)-2-[(2-hydroxyphenyl)methylideneamino]ethyl]iminomethyl]phenol?
The canonical SMILES for 2-[[(1S,2S)-1,2-bis(2-chloro-6-fluoro-3-methoxyphenyl)-2-[(2-hydroxyphenyl)methylideneamino]ethyl]iminomethyl]phenol is COc1ccc(F)c([C@H](/N=C/c2ccccc2O)[C@@H](/N=C/c2ccccc2O)c2c(F)ccc(OC)c2Cl)c1Cl.
What is the InChIKey of 2-[[(1S,2S)-1,2-bis(2-chloro-6-fluoro-3-methoxyphenyl)-2-[(2-hydroxyphenyl)methylideneamino]ethyl]iminomethyl]phenol?
The InChIKey is PIGJHDBBOFDBEC-RPEVGVJCSA-N. The full InChI is InChI=1S/C30H24Cl2F2N2O4/c1-39-23-13-11-19(33)25(27(23)31)29(35-15-17-7-3-5-9-21(17)37)30(36-16-18-8-4-6-10-22(18)38)26-20(34)12-14-24(40-2)28(26)32/h3-16,29-30,37-38H,1-2H3/b35-15+,36-16+/t29-,30-/m0/s1.
What are the key properties of 2-[[(1S,2S)-1,2-bis(2-chloro-6-fluoro-3-methoxyphenyl)-2-[(2-hydroxyphenyl)methylideneamino]ethyl]iminomethyl]phenol?
2-[[(1S,2S)-1,2-bis(2-chloro-6-fluoro-3-methoxyphenyl)-2-[(2-hydroxyphenyl)methylideneamino]ethyl]iminomethyl]phenol has a molecular weight of 585.43 g/mol, XLogP of 7.72, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S,2S)-1,2-bis(2-chloro-6-fluoro-3-methoxyphenyl)-2-[(2-hydroxyphenyl)methylideneamino]ethyl]iminomethyl]phenol is sourced from PubChem (CID 135488096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).