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

C30H24Cl2F2N2O4 — CID 135507370

IUPAC2-[[(1R,2S)-1,2-bis(6-chloro-2-fluoro-3-methoxyphenyl)-2-[(2-hydroxyphenyl)methylideneamino]ethyl]iminomethyl]phenol
SMILESCOc1ccc(Cl)c([C@@H](/N=C/c2ccccc2O)[C@@H](/N=C/c2ccccc2O)c2c(Cl)ccc(OC)c2F)c1F
InChIInChI=1S/C30H24Cl2F2N2O4/c1-39-23-13-11-19(31)25(27(23)33)29(35-15-17-7-3-5-9-21(17)37)30(36-16-18-8-4-6-10-22(18)38)26-20(32)12-14-24(40-2)28(26)34/h3-16,29-30,37-38H,1-2H3/b35-15+,36-16+/t29-,30+
InChIKeyPJZOHDRJCNXJAJ-GAYMMJCRSA-N
MW585.43 g/mol
LogP7.72
Rot. Bonds9

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

2-[[(1R,2S)-1,2-bis(6-chloro-2-fluoro-3-methoxyphenyl)-2-[(2-hydroxyphenyl)methylideneamino]ethyl]iminomethyl]phenol (PubChem CID 135507370) has the molecular formula C30H24Cl2F2N2O4 and a molecular weight of 585.43 g/mol. Its IUPAC name is 2-[[(1R,2S)-1,2-bis(6-chloro-2-fluoro-3-methoxyphenyl)-2-[(2-hydroxyphenyl)methylideneamino]ethyl]iminomethyl]phenol.

Molecular Properties

Compound Name2-[[(1R,2S)-1,2-bis(6-chloro-2-fluoro-3-methoxyphenyl)-2-[(2-hydroxyphenyl)methylideneamino]ethyl]iminomethyl]phenol
PubChem CID135507370
Molecular FormulaC30H24Cl2F2N2O4
Molecular Weight585.43 g/mol
Exact Mass584.11
IUPAC Name2-[[(1R,2S)-1,2-bis(6-chloro-2-fluoro-3-methoxyphenyl)-2-[(2-hydroxyphenyl)methylideneamino]ethyl]iminomethyl]phenol
SMILESCOc1ccc(Cl)c([C@@H](/N=C/c2ccccc2O)[C@@H](/N=C/c2ccccc2O)c2c(Cl)ccc(OC)c2F)c1F
InChIInChI=1S/C30H24Cl2F2N2O4/c1-39-23-13-11-19(31)25(27(23)33)29(35-15-17-7-3-5-9-21(17)37)30(36-16-18-8-4-6-10-22(18)38)26-20(32)12-14-24(40-2)28(26)34/h3-16,29-30,37-38H,1-2H3/b35-15+,36-16+/t29-,30+
InChIKeyPJZOHDRJCNXJAJ-GAYMMJCRSA-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'}

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

2-[[(1S,2S)-1,2-bis(2-chloro-6-fluoro-3-methoxyphenyl)-2-[(2-hydroxyphenyl)methylideneamino]ethyl]iminomethyl]phenol
CID 135488096
cobalt;2-[[(1S,2R)-2-[(2-hydroxyphenyl)methylideneamino]-1,2-bis(2-methoxyphenyl)ethyl]iminomethyl]phenol
CID 135440453
2-[(3-chloro-4-methoxyphenyl)iminomethyl]phenol
CID 964874
2-[(E)-[(Z)-(2-methoxyphenyl)methylidenehydrazinylidene]methyl]phenol
CID 135478776
1-(2-methoxyphenyl)-N-[1-(2,4,6-trichlorophenyl)ethyl]methanimine
CID 22483125
2-[[(1S,2R)-1,2-bis(4-hydroxyphenyl)-2-[(2-hydroxyphenyl)methylideneamino]ethyl]iminomethyl]phenol;cobalt
CID 135514483
2-[(E)-[(E)-(2-hydroxyphenyl)methylidenehydrazinylidene]methyl]-6-methoxyphenol
CID 177385575
2-[[1-[(2-hydroxyphenyl)methylideneamino]-1-phenylpropan-2-yl]iminomethyl]phenol
CID 154704907
2-[1-(4-methoxyphenyl)ethyliminomethyl]phenol
CID 135629555
N-[1-(2-chlorophenyl)ethyl]-1-(2-methoxyphenyl)methanimine
CID 22483144
methyl 2-[(2-hydroxyphenyl)methylideneamino]propanoate
CID 135433741
1-chloro-2-ethyl-3-fluoro-4-methoxybenzene
CID 118261733

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,2S)-1,2-bis(6-chloro-2-fluoro-3-methoxyphenyl)-2-[(2-hydroxyphenyl)methylideneamino]ethyl]iminomethyl]phenol?
The IUPAC name of 2-[[(1R,2S)-1,2-bis(6-chloro-2-fluoro-3-methoxyphenyl)-2-[(2-hydroxyphenyl)methylideneamino]ethyl]iminomethyl]phenol (CID 135507370) is 2-[[(1R,2S)-1,2-bis(6-chloro-2-fluoro-3-methoxyphenyl)-2-[(2-hydroxyphenyl)methylideneamino]ethyl]iminomethyl]phenol.
What is the SMILES notation for 2-[[(1R,2S)-1,2-bis(6-chloro-2-fluoro-3-methoxyphenyl)-2-[(2-hydroxyphenyl)methylideneamino]ethyl]iminomethyl]phenol?
The canonical SMILES for 2-[[(1R,2S)-1,2-bis(6-chloro-2-fluoro-3-methoxyphenyl)-2-[(2-hydroxyphenyl)methylideneamino]ethyl]iminomethyl]phenol is COc1ccc(Cl)c([C@@H](/N=C/c2ccccc2O)[C@@H](/N=C/c2ccccc2O)c2c(Cl)ccc(OC)c2F)c1F.
What is the InChIKey of 2-[[(1R,2S)-1,2-bis(6-chloro-2-fluoro-3-methoxyphenyl)-2-[(2-hydroxyphenyl)methylideneamino]ethyl]iminomethyl]phenol?
The InChIKey is PJZOHDRJCNXJAJ-GAYMMJCRSA-N. The full InChI is InChI=1S/C30H24Cl2F2N2O4/c1-39-23-13-11-19(31)25(27(23)33)29(35-15-17-7-3-5-9-21(17)37)30(36-16-18-8-4-6-10-22(18)38)26-20(32)12-14-24(40-2)28(26)34/h3-16,29-30,37-38H,1-2H3/b35-15+,36-16+/t29-,30+.
What are the key properties of 2-[[(1R,2S)-1,2-bis(6-chloro-2-fluoro-3-methoxyphenyl)-2-[(2-hydroxyphenyl)methylideneamino]ethyl]iminomethyl]phenol?
2-[[(1R,2S)-1,2-bis(6-chloro-2-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-[[(1R,2S)-1,2-bis(6-chloro-2-fluoro-3-methoxyphenyl)-2-[(2-hydroxyphenyl)methylideneamino]ethyl]iminomethyl]phenol is sourced from PubChem (CID 135507370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).