[2-[4-(3,3-dichloroprop-2-enoxy)-3-fluorophenyl]-5-[4-(3,3-dichloroprop-2-enylamino)-2-fluorophenyl]-6-methoxy-3-methylphenyl] methanesulfonate

C27H23Cl4F2NO5S — CID 21049269

IUPAC[2-[4-(3,3-dichloroprop-2-enoxy)-3-fluorophenyl]-5-[4-(3,3-dichloroprop-2-enylamino)-2-fluorophenyl]-6-methoxy-3-methylphenyl] methanesulfonate
SMILESCOc1c(-c2ccc(NCC=C(Cl)Cl)cc2F)cc(C)c(-c2ccc(OCC=C(Cl)Cl)c(F)c2)c1OS(C)(=O)=O
InChIInChI=1S/C27H23Cl4F2NO5S/c1-15-12-19(18-6-5-17(14-20(18)32)34-10-8-23(28)29)26(37-2)27(39-40(3,35)36)25(15)16-4-7-22(21(33)13-16)38-11-9-24(30)31/h4-9,12-14,34H,10-11H2,1-3H3
InChIKeyLWZKRGPFXBCNRC-UHFFFAOYSA-N
MW653.36 g/mol
LogP8.38
Rot. Bonds11

About [2-[4-(3,3-dichloroprop-2-enoxy)-3-fluorophenyl]-5-[4-(3,3-dichloroprop-2-enylamino)-2-fluorophenyl]-6-methoxy-3-methylphenyl] methanesulfonate

[2-[4-(3,3-dichloroprop-2-enoxy)-3-fluorophenyl]-5-[4-(3,3-dichloroprop-2-enylamino)-2-fluorophenyl]-6-methoxy-3-methylphenyl] methanesulfonate (PubChem CID 21049269) has the molecular formula C27H23Cl4F2NO5S and a molecular weight of 653.36 g/mol. Its IUPAC name is [2-[4-(3,3-dichloroprop-2-enoxy)-3-fluorophenyl]-5-[4-(3,3-dichloroprop-2-enylamino)-2-fluorophenyl]-6-methoxy-3-methylphenyl] methanesulfonate.

Molecular Properties

Compound Name[2-[4-(3,3-dichloroprop-2-enoxy)-3-fluorophenyl]-5-[4-(3,3-dichloroprop-2-enylamino)-2-fluorophenyl]-6-methoxy-3-methylphenyl] methanesulfonate
PubChem CID21049269
Molecular FormulaC27H23Cl4F2NO5S
Molecular Weight653.36 g/mol
Exact Mass651.00
IUPAC Name[2-[4-(3,3-dichloroprop-2-enoxy)-3-fluorophenyl]-5-[4-(3,3-dichloroprop-2-enylamino)-2-fluorophenyl]-6-methoxy-3-methylphenyl] methanesulfonate
SMILESCOc1c(-c2ccc(NCC=C(Cl)Cl)cc2F)cc(C)c(-c2ccc(OCC=C(Cl)Cl)c(F)c2)c1OS(C)(=O)=O
InChIInChI=1S/C27H23Cl4F2NO5S/c1-15-12-19(18-6-5-17(14-20(18)32)34-10-8-23(28)29)26(37-2)27(39-40(3,35)36)25(15)16-4-7-22(21(33)13-16)38-11-9-24(30)31/h4-9,12-14,34H,10-11H2,1-3H3
InChIKeyLWZKRGPFXBCNRC-UHFFFAOYSA-N
XLogP8.38
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.36
LogP ≤ 58.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[4-(3,3-dichloroprop-2-enoxy)-3-fluorophenyl]-5-[4-(3,3-dichloroprop-2-enylamino)-2-fluorophenyl]-6-methoxy-3-methylphenyl] methanesulfonate?
The IUPAC name of [2-[4-(3,3-dichloroprop-2-enoxy)-3-fluorophenyl]-5-[4-(3,3-dichloroprop-2-enylamino)-2-fluorophenyl]-6-methoxy-3-methylphenyl] methanesulfonate (CID 21049269) is [2-[4-(3,3-dichloroprop-2-enoxy)-3-fluorophenyl]-5-[4-(3,3-dichloroprop-2-enylamino)-2-fluorophenyl]-6-methoxy-3-methylphenyl] methanesulfonate.
What is the SMILES notation for [2-[4-(3,3-dichloroprop-2-enoxy)-3-fluorophenyl]-5-[4-(3,3-dichloroprop-2-enylamino)-2-fluorophenyl]-6-methoxy-3-methylphenyl] methanesulfonate?
The canonical SMILES for [2-[4-(3,3-dichloroprop-2-enoxy)-3-fluorophenyl]-5-[4-(3,3-dichloroprop-2-enylamino)-2-fluorophenyl]-6-methoxy-3-methylphenyl] methanesulfonate is COc1c(-c2ccc(NCC=C(Cl)Cl)cc2F)cc(C)c(-c2ccc(OCC=C(Cl)Cl)c(F)c2)c1OS(C)(=O)=O.
What is the InChIKey of [2-[4-(3,3-dichloroprop-2-enoxy)-3-fluorophenyl]-5-[4-(3,3-dichloroprop-2-enylamino)-2-fluorophenyl]-6-methoxy-3-methylphenyl] methanesulfonate?
The InChIKey is LWZKRGPFXBCNRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23Cl4F2NO5S/c1-15-12-19(18-6-5-17(14-20(18)32)34-10-8-23(28)29)26(37-2)27(39-40(3,35)36)25(15)16-4-7-22(21(33)13-16)38-11-9-24(30)31/h4-9,12-14,34H,10-11H2,1-3H3.
What are the key properties of [2-[4-(3,3-dichloroprop-2-enoxy)-3-fluorophenyl]-5-[4-(3,3-dichloroprop-2-enylamino)-2-fluorophenyl]-6-methoxy-3-methylphenyl] methanesulfonate?
[2-[4-(3,3-dichloroprop-2-enoxy)-3-fluorophenyl]-5-[4-(3,3-dichloroprop-2-enylamino)-2-fluorophenyl]-6-methoxy-3-methylphenyl] methanesulfonate has a molecular weight of 653.36 g/mol, XLogP of 8.38, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(3,3-dichloroprop-2-enoxy)-3-fluorophenyl]-5-[4-(3,3-dichloroprop-2-enylamino)-2-fluorophenyl]-6-methoxy-3-methylphenyl] methanesulfonate is sourced from PubChem (CID 21049269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).