4-(4-ethyl-2-phenylmethoxyphenoxy)-3-fluoroaniline;4-(4-ethyl-2-phenylmethoxyphenoxy)-3-fluorobenzenesulfonyl chloride

C42H38ClF2NO6S — CID 159581179

IUPAC4-(4-ethyl-2-phenylmethoxyphenoxy)-3-fluoroaniline;4-(4-ethyl-2-phenylmethoxyphenoxy)-3-fluorobenzenesulfonyl chloride
SMILESCCc1ccc(Oc2ccc(N)cc2F)c(OCc2ccccc2)c1.CCc1ccc(Oc2ccc(S(=O)(=O)Cl)cc2F)c(OCc2ccccc2)c1
InChIInChI=1S/C21H18ClFO4S.C21H20FNO2/c1-2-15-8-10-20(21(12-15)26-14-16-6-4-3-5-7-16)27-19-11-9-17(13-18(19)23)28(22,24)25;1-2-15-8-10-20(25-19-11-9-17(23)13-18(19)22)21(12-15)24-14-16-6-4-3-5-7-16/h3-13H,2,14H2,1H3;3-13H,2,14,23H2,1H3
InChIKeyMJAPNEYFUFBBIY-UHFFFAOYSA-N
MW758.28 g/mol
LogP11.03
Rot. Bonds13

About 4-(4-ethyl-2-phenylmethoxyphenoxy)-3-fluoroaniline;4-(4-ethyl-2-phenylmethoxyphenoxy)-3-fluorobenzenesulfonyl chloride

4-(4-ethyl-2-phenylmethoxyphenoxy)-3-fluoroaniline;4-(4-ethyl-2-phenylmethoxyphenoxy)-3-fluorobenzenesulfonyl chloride (PubChem CID 159581179) has the molecular formula C42H38ClF2NO6S and a molecular weight of 758.28 g/mol. Its IUPAC name is 4-(4-ethyl-2-phenylmethoxyphenoxy)-3-fluoroaniline;4-(4-ethyl-2-phenylmethoxyphenoxy)-3-fluorobenzenesulfonyl chloride.

Molecular Properties

Compound Name4-(4-ethyl-2-phenylmethoxyphenoxy)-3-fluoroaniline;4-(4-ethyl-2-phenylmethoxyphenoxy)-3-fluorobenzenesulfonyl chloride
PubChem CID159581179
Molecular FormulaC42H38ClF2NO6S
Molecular Weight758.28 g/mol
Exact Mass757.21
IUPAC Name4-(4-ethyl-2-phenylmethoxyphenoxy)-3-fluoroaniline;4-(4-ethyl-2-phenylmethoxyphenoxy)-3-fluorobenzenesulfonyl chloride
SMILESCCc1ccc(Oc2ccc(N)cc2F)c(OCc2ccccc2)c1.CCc1ccc(Oc2ccc(S(=O)(=O)Cl)cc2F)c(OCc2ccccc2)c1
InChIInChI=1S/C21H18ClFO4S.C21H20FNO2/c1-2-15-8-10-20(21(12-15)26-14-16-6-4-3-5-7-16)27-19-11-9-17(13-18(19)23)28(22,24)25;1-2-15-8-10-20(25-19-11-9-17(23)13-18(19)22)21(12-15)24-14-16-6-4-3-5-7-16/h3-13H,2,14H2,1H3;3-13H,2,14,23H2,1H3
InChIKeyMJAPNEYFUFBBIY-UHFFFAOYSA-N
XLogP11.03
TPSA97.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.28
LogP ≤ 511.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-(4-ethyl-2-phenylmethoxyphenoxy)-3-fluoro-N-propylbenzenesulfonamide
CID 59191207
N-(3-aminopropyl)-N-[4-(4-ethyl-2-phenylmethoxyphenoxy)-3-fluorophenyl]methanesulfonamide
CID 68549012
N'-[4-(4-ethyl-2-phenylmethoxyphenoxy)-3-fluorophenyl]propane-1,3-diamine
CID 59191220
4-(4-ethyl-2-hydroxyphenoxy)-3-fluoro-N-(2-pyridin-2-ylethyl)benzenesulfonamide;4-(4-ethyl-2-phenylmethoxyphenoxy)-3-fluoro-N-(2-pyridin-2-ylethyl)benzenesulfonamide
CID 160552238
4-phenylmethoxy-3-propan-2-ylbenzenesulfonyl chloride
CID 43247067
5-ethyl-2-[2-fluoro-4-(3-hydroxypropylamino)phenoxy]phenol;3-[4-(4-ethyl-2-phenylmethoxyphenoxy)-3-fluoroanilino]propan-1-ol;methane
CID 159701037
methyl 4-[(4-amino-2-fluorophenoxy)methyl]benzoate
CID 43259245
4-[(4-bromophenyl)methoxy]-3-fluorobenzenesulfonamide
CID 43342384
N-ethyl-4-(4-ethyl-2-hydroxyphenoxy)-3-fluorobenzenesulfonamide
CID 59191345
ethanamine;2-[3-[4-(4-ethyl-2-phenylmethoxyphenoxy)-3-fluoroanilino]propyl]-4,5-dihydroisoindole-1,3-dione
CID 143582818
3-fluoro-4-methylbenzenesulfonyl chloride;methyl 3-amino-5-(1,2,4-triazol-1-ylmethyl)benzoate;methyl 3-[(3-fluoro-4-phenylmethoxyphenyl)methylamino]-5-(1,2,4-triazol-1-ylmethyl)benzoate
CID 160819732
3-fluoro-4-[(3-fluorophenyl)methoxy]benzenesulfonamide
CID 43342382

Frequently Asked Questions

What is the IUPAC name of 4-(4-ethyl-2-phenylmethoxyphenoxy)-3-fluoroaniline;4-(4-ethyl-2-phenylmethoxyphenoxy)-3-fluorobenzenesulfonyl chloride?
The IUPAC name of 4-(4-ethyl-2-phenylmethoxyphenoxy)-3-fluoroaniline;4-(4-ethyl-2-phenylmethoxyphenoxy)-3-fluorobenzenesulfonyl chloride (CID 159581179) is 4-(4-ethyl-2-phenylmethoxyphenoxy)-3-fluoroaniline;4-(4-ethyl-2-phenylmethoxyphenoxy)-3-fluorobenzenesulfonyl chloride.
What is the SMILES notation for 4-(4-ethyl-2-phenylmethoxyphenoxy)-3-fluoroaniline;4-(4-ethyl-2-phenylmethoxyphenoxy)-3-fluorobenzenesulfonyl chloride?
The canonical SMILES for 4-(4-ethyl-2-phenylmethoxyphenoxy)-3-fluoroaniline;4-(4-ethyl-2-phenylmethoxyphenoxy)-3-fluorobenzenesulfonyl chloride is CCc1ccc(Oc2ccc(N)cc2F)c(OCc2ccccc2)c1.CCc1ccc(Oc2ccc(S(=O)(=O)Cl)cc2F)c(OCc2ccccc2)c1.
What is the InChIKey of 4-(4-ethyl-2-phenylmethoxyphenoxy)-3-fluoroaniline;4-(4-ethyl-2-phenylmethoxyphenoxy)-3-fluorobenzenesulfonyl chloride?
The InChIKey is MJAPNEYFUFBBIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClFO4S.C21H20FNO2/c1-2-15-8-10-20(21(12-15)26-14-16-6-4-3-5-7-16)27-19-11-9-17(13-18(19)23)28(22,24)25;1-2-15-8-10-20(25-19-11-9-17(23)13-18(19)22)21(12-15)24-14-16-6-4-3-5-7-16/h3-13H,2,14H2,1H3;3-13H,2,14,23H2,1H3.
What are the key properties of 4-(4-ethyl-2-phenylmethoxyphenoxy)-3-fluoroaniline;4-(4-ethyl-2-phenylmethoxyphenoxy)-3-fluorobenzenesulfonyl chloride?
4-(4-ethyl-2-phenylmethoxyphenoxy)-3-fluoroaniline;4-(4-ethyl-2-phenylmethoxyphenoxy)-3-fluorobenzenesulfonyl chloride has a molecular weight of 758.28 g/mol, XLogP of 11.03, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethyl-2-phenylmethoxyphenoxy)-3-fluoroaniline;4-(4-ethyl-2-phenylmethoxyphenoxy)-3-fluorobenzenesulfonyl chloride is sourced from PubChem (CID 159581179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).