[[2-chloro-4-[[2-methoxy-N-[(2-methylphenyl)methyl]anilino]methyl]phenyl]-difluoromethyl]phosphonic acid;formaldehyde

C25H27ClF2NO6P — CID 143170510

IUPAC[[2-chloro-4-[[2-methoxy-N-[(2-methylphenyl)methyl]anilino]methyl]phenyl]-difluoromethyl]phosphonic acid;formaldehyde
SMILESC=O.C=O.COc1ccccc1N(Cc1ccc(C(F)(F)P(=O)(O)O)c(Cl)c1)Cc1ccccc1C
InChIInChI=1S/C23H23ClF2NO4P.2CH2O/c1-16-7-3-4-8-18(16)15-27(21-9-5-6-10-22(21)31-2)14-17-11-12-19(20(24)13-17)23(25,26)32(28,29)30;2*1-2/h3-13H,14-15H2,1-2H3,(H2,28,29,30);2*1H2
InChIKeyYSMAVBYUTAQZPV-UHFFFAOYSA-N
MW541.92 g/mol
LogP5.72
Rot. Bonds8

About [[2-chloro-4-[[2-methoxy-N-[(2-methylphenyl)methyl]anilino]methyl]phenyl]-difluoromethyl]phosphonic acid;formaldehyde

[[2-chloro-4-[[2-methoxy-N-[(2-methylphenyl)methyl]anilino]methyl]phenyl]-difluoromethyl]phosphonic acid;formaldehyde (PubChem CID 143170510) has the molecular formula C25H27ClF2NO6P and a molecular weight of 541.92 g/mol. Its IUPAC name is [[2-chloro-4-[[2-methoxy-N-[(2-methylphenyl)methyl]anilino]methyl]phenyl]-difluoromethyl]phosphonic acid;formaldehyde.

Molecular Properties

Compound Name[[2-chloro-4-[[2-methoxy-N-[(2-methylphenyl)methyl]anilino]methyl]phenyl]-difluoromethyl]phosphonic acid;formaldehyde
PubChem CID143170510
Molecular FormulaC25H27ClF2NO6P
Molecular Weight541.92 g/mol
Exact Mass541.12
IUPAC Name[[2-chloro-4-[[2-methoxy-N-[(2-methylphenyl)methyl]anilino]methyl]phenyl]-difluoromethyl]phosphonic acid;formaldehyde
SMILESC=O.C=O.COc1ccccc1N(Cc1ccc(C(F)(F)P(=O)(O)O)c(Cl)c1)Cc1ccccc1C
InChIInChI=1S/C23H23ClF2NO4P.2CH2O/c1-16-7-3-4-8-18(16)15-27(21-9-5-6-10-22(21)31-2)14-17-11-12-19(20(24)13-17)23(25,26)32(28,29)30;2*1-2/h3-13H,14-15H2,1-2H3,(H2,28,29,30);2*1H2
InChIKeyYSMAVBYUTAQZPV-UHFFFAOYSA-N
XLogP5.72
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.92
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[[2-chloro-4-[[(2-ethoxyphenyl)methyl-(2-methoxyphenyl)sulfonylamino]methyl]phenyl]-difluoromethyl]phosphonic acid
CID 58663045
[[2-chloro-4-[[(2-methoxyphenyl)sulfonyl-[[2-(3-methylthiophen-2-yl)phenyl]methyl]amino]methyl]phenyl]-difluoromethyl]phosphonic acid
CID 69337614
[[2-chloro-4-[[(2-methoxyphenyl)sulfonyl-[(2-piperidin-1-ylphenyl)methyl]amino]methyl]phenyl]-difluoromethyl]phosphonic acid
CID 58663233
[[2-chloro-4-[[cycloheptylmethyl-(2-methoxyphenyl)sulfonylamino]methyl]phenyl]-difluoromethyl]phosphonic acid
CID 58663122
[(2-chlorophenyl)-difluoromethyl]phosphonic acid
CID 91535582
N-[2-(N-acetyl-4-chloro-2-methoxy-5-methylanilino)ethyl]-2-(2-methylphenyl)acetamide
CID 113063961
[[2-bromo-4-[(2-methoxycarbonylphenyl)methyl]phenyl]-difluoromethyl]phosphonic acid
CID 91295352
[4-methoxy-3-[[methyl-[(2-methylphenyl)methyl]amino]methyl]phenyl]methanamine
CID 62018364
[[2-bromo-4-[(7-methoxy-2,3-dimethylindol-1-yl)methyl]phenyl]-difluoromethyl]phosphonic acid
CID 24861674
[[2-chloro-4-[[(4-cyanophenyl)methyl-[4-(3-methylsulfonylphenyl)phenyl]sulfonylamino]methyl]phenyl]-difluoromethyl]phosphonic acid
CID 58663146
4-amino-5-chloro-2-methoxy-N-[2-[methyl-[(2-methylphenyl)methyl]amino]ethyl]benzamide
CID 12861895
2-chloro-4-(chloromethyl)-N-(2-methoxyphenyl)-N-methylaniline
CID 81152272

Frequently Asked Questions

What is the IUPAC name of [[2-chloro-4-[[2-methoxy-N-[(2-methylphenyl)methyl]anilino]methyl]phenyl]-difluoromethyl]phosphonic acid;formaldehyde?
The IUPAC name of [[2-chloro-4-[[2-methoxy-N-[(2-methylphenyl)methyl]anilino]methyl]phenyl]-difluoromethyl]phosphonic acid;formaldehyde (CID 143170510) is [[2-chloro-4-[[2-methoxy-N-[(2-methylphenyl)methyl]anilino]methyl]phenyl]-difluoromethyl]phosphonic acid;formaldehyde.
What is the SMILES notation for [[2-chloro-4-[[2-methoxy-N-[(2-methylphenyl)methyl]anilino]methyl]phenyl]-difluoromethyl]phosphonic acid;formaldehyde?
The canonical SMILES for [[2-chloro-4-[[2-methoxy-N-[(2-methylphenyl)methyl]anilino]methyl]phenyl]-difluoromethyl]phosphonic acid;formaldehyde is C=O.C=O.COc1ccccc1N(Cc1ccc(C(F)(F)P(=O)(O)O)c(Cl)c1)Cc1ccccc1C.
What is the InChIKey of [[2-chloro-4-[[2-methoxy-N-[(2-methylphenyl)methyl]anilino]methyl]phenyl]-difluoromethyl]phosphonic acid;formaldehyde?
The InChIKey is YSMAVBYUTAQZPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClF2NO4P.2CH2O/c1-16-7-3-4-8-18(16)15-27(21-9-5-6-10-22(21)31-2)14-17-11-12-19(20(24)13-17)23(25,26)32(28,29)30;2*1-2/h3-13H,14-15H2,1-2H3,(H2,28,29,30);2*1H2.
What are the key properties of [[2-chloro-4-[[2-methoxy-N-[(2-methylphenyl)methyl]anilino]methyl]phenyl]-difluoromethyl]phosphonic acid;formaldehyde?
[[2-chloro-4-[[2-methoxy-N-[(2-methylphenyl)methyl]anilino]methyl]phenyl]-difluoromethyl]phosphonic acid;formaldehyde has a molecular weight of 541.92 g/mol, XLogP of 5.72, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-chloro-4-[[2-methoxy-N-[(2-methylphenyl)methyl]anilino]methyl]phenyl]-difluoromethyl]phosphonic acid;formaldehyde is sourced from PubChem (CID 143170510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).