methyl 3-(3,5-dichlorophenyl)-4-[4-[[3-nitro-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methoxy]phenyl]sulfonylbutanoate

C25H22Cl2F3NO7S — CID 142264948

IUPACmethyl 3-(3,5-dichlorophenyl)-4-[4-[[3-nitro-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methoxy]phenyl]sulfonylbutanoate
SMILESCOC(=O)CC(CS(=O)(=O)c1ccc(OCC2=CC([N+](=O)[O-])=CC(C(F)(F)F)C2)cc1)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C25H22Cl2F3NO7S/c1-37-24(32)10-17(16-8-19(26)12-20(27)9-16)14-39(35,36)23-4-2-22(3-5-23)38-13-15-6-18(25(28,29)30)11-21(7-15)31(33)34/h2-5,7-9,11-12,17-18H,6,10,13-14H2,1H3
InChIKeyTXMSBHROOADIQV-UHFFFAOYSA-N
MW608.42 g/mol
LogP6.16
Rot. Bonds10

About methyl 3-(3,5-dichlorophenyl)-4-[4-[[3-nitro-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methoxy]phenyl]sulfonylbutanoate

methyl 3-(3,5-dichlorophenyl)-4-[4-[[3-nitro-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methoxy]phenyl]sulfonylbutanoate (PubChem CID 142264948) has the molecular formula C25H22Cl2F3NO7S and a molecular weight of 608.42 g/mol. Its IUPAC name is methyl 3-(3,5-dichlorophenyl)-4-[4-[[3-nitro-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methoxy]phenyl]sulfonylbutanoate.

Molecular Properties

Compound Namemethyl 3-(3,5-dichlorophenyl)-4-[4-[[3-nitro-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methoxy]phenyl]sulfonylbutanoate
PubChem CID142264948
Molecular FormulaC25H22Cl2F3NO7S
Molecular Weight608.42 g/mol
Exact Mass607.04
IUPAC Namemethyl 3-(3,5-dichlorophenyl)-4-[4-[[3-nitro-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methoxy]phenyl]sulfonylbutanoate
SMILESCOC(=O)CC(CS(=O)(=O)c1ccc(OCC2=CC([N+](=O)[O-])=CC(C(F)(F)F)C2)cc1)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C25H22Cl2F3NO7S/c1-37-24(32)10-17(16-8-19(26)12-20(27)9-16)14-39(35,36)23-4-2-22(3-5-23)38-13-15-6-18(25(28,29)30)11-21(7-15)31(33)34/h2-5,7-9,11-12,17-18H,6,10,13-14H2,1H3
InChIKeyTXMSBHROOADIQV-UHFFFAOYSA-N
XLogP6.16
TPSA112.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.42
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl (3R)-4-[4-[[3-isothiocyanato-5-(trifluoromethyl)phenyl]methoxy]phenyl]sulfonyl-3-phenylbutanoate
CID 91507178
methyl 4-[4-[difluoro-[4-(methoxyamino)phenyl]methyl]phenyl]sulfonyl-3-phenylbutanoate
CID 142264953
methyl (3R)-3-[(4-chloro-2-nitrophenyl)sulfonylamino]-3-cyclopropylpropanoate
CID 95975412
tert-butyl (2R)-2-[[4-(2-chloroethoxy)phenyl]sulfonylmethyl]-4-fluoropent-4-enoate
CID 160725579
3-(3,5-dichlorophenyl)-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propanoic acid
CID 170430464
ethyl 3-pyridin-3-yl-4-[4-[[3-(pyridin-3-ylmethylcarbamoylamino)phenyl]methoxy]phenyl]sulfonylbutanoate
CID 71140216
methyl 4-(4-chloro-3-nitrophenyl)-3,4-dihydroxybutanoate
CID 171896037
methyl 4-(4-chloro-2-nitrophenyl)-3,4-dihydroxybutanoate
CID 171896033
methyl 3-[4-[(2S)-2-(2-fluoropropan-2-yl)pyrrolidin-1-yl]-3-nitrophenyl]pentanoate
CID 122587326
3-chloro-5-[(2S)-1-hydroxy-3-[(3S,4S)-3-methyl-4-[(4-methylsulfonylphenoxy)methyl]pyrrolidin-1-yl]propan-2-yl]benzonitrile
CID 172620340
methyl (3R)-3-(3-chlorophenyl)-3-hydroxypropanoate
CID 15081586
methyl 4-(2-chloro-5-nitro-3-pyridinyl)-3,4-dihydroxybutanoate
CID 171895962

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3,5-dichlorophenyl)-4-[4-[[3-nitro-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methoxy]phenyl]sulfonylbutanoate?
The IUPAC name of methyl 3-(3,5-dichlorophenyl)-4-[4-[[3-nitro-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methoxy]phenyl]sulfonylbutanoate (CID 142264948) is methyl 3-(3,5-dichlorophenyl)-4-[4-[[3-nitro-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methoxy]phenyl]sulfonylbutanoate.
What is the SMILES notation for methyl 3-(3,5-dichlorophenyl)-4-[4-[[3-nitro-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methoxy]phenyl]sulfonylbutanoate?
The canonical SMILES for methyl 3-(3,5-dichlorophenyl)-4-[4-[[3-nitro-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methoxy]phenyl]sulfonylbutanoate is COC(=O)CC(CS(=O)(=O)c1ccc(OCC2=CC([N+](=O)[O-])=CC(C(F)(F)F)C2)cc1)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of methyl 3-(3,5-dichlorophenyl)-4-[4-[[3-nitro-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methoxy]phenyl]sulfonylbutanoate?
The InChIKey is TXMSBHROOADIQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22Cl2F3NO7S/c1-37-24(32)10-17(16-8-19(26)12-20(27)9-16)14-39(35,36)23-4-2-22(3-5-23)38-13-15-6-18(25(28,29)30)11-21(7-15)31(33)34/h2-5,7-9,11-12,17-18H,6,10,13-14H2,1H3.
What are the key properties of methyl 3-(3,5-dichlorophenyl)-4-[4-[[3-nitro-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methoxy]phenyl]sulfonylbutanoate?
methyl 3-(3,5-dichlorophenyl)-4-[4-[[3-nitro-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methoxy]phenyl]sulfonylbutanoate has a molecular weight of 608.42 g/mol, XLogP of 6.16, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3,5-dichlorophenyl)-4-[4-[[3-nitro-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methoxy]phenyl]sulfonylbutanoate is sourced from PubChem (CID 142264948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).