ethane;methyl 5-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]sulfinyl-(2-methylpropyl)amino]-2-phenylmethoxybenzoate

C35H40ClNO5S — CID 145232997

IUPACethane;methyl 5-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]sulfinyl-(2-methylpropyl)amino]-2-phenylmethoxybenzoate
SMILESCC.COC(=O)c1cc(N(CC(C)C)S(=O)c2ccc(Oc3cc(C)c(Cl)c(C)c3)cc2)ccc1OCc1ccccc1
InChIInChI=1S/C33H34ClNO5S.C2H6/c1-22(2)20-35(26-11-16-31(30(19-26)33(36)38-5)39-21-25-9-7-6-8-10-25)41(37)29-14-12-27(13-15-29)40-28-17-23(3)32(34)24(4)18-28;1-2/h6-19,22H,20-21H2,1-5H3;1-2H3
InChIKeyJJXQLVFYVKALQZ-UHFFFAOYSA-N
MW622.23 g/mol
LogP9.33
Rot. Bonds11

About ethane;methyl 5-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]sulfinyl-(2-methylpropyl)amino]-2-phenylmethoxybenzoate

ethane;methyl 5-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]sulfinyl-(2-methylpropyl)amino]-2-phenylmethoxybenzoate (PubChem CID 145232997) has the molecular formula C35H40ClNO5S and a molecular weight of 622.23 g/mol. Its IUPAC name is ethane;methyl 5-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]sulfinyl-(2-methylpropyl)amino]-2-phenylmethoxybenzoate.

Molecular Properties

Compound Nameethane;methyl 5-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]sulfinyl-(2-methylpropyl)amino]-2-phenylmethoxybenzoate
PubChem CID145232997
Molecular FormulaC35H40ClNO5S
Molecular Weight622.23 g/mol
Exact Mass621.23
IUPAC Nameethane;methyl 5-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]sulfinyl-(2-methylpropyl)amino]-2-phenylmethoxybenzoate
SMILESCC.COC(=O)c1cc(N(CC(C)C)S(=O)c2ccc(Oc3cc(C)c(Cl)c(C)c3)cc2)ccc1OCc1ccccc1
InChIInChI=1S/C33H34ClNO5S.C2H6/c1-22(2)20-35(26-11-16-31(30(19-26)33(36)38-5)39-21-25-9-7-6-8-10-25)41(37)29-14-12-27(13-15-29)40-28-17-23(3)32(34)24(4)18-28;1-2/h6-19,22H,20-21H2,1-5H3;1-2H3
InChIKeyJJXQLVFYVKALQZ-UHFFFAOYSA-N
XLogP9.33
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.23
LogP ≤ 59.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N,2-dihydroxy-4-[2-methylpropyl-(4-phenoxyphenyl)sulfinylamino]benzamide
CID 145232968
methyl 5-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]sulfonyl-(2-methylpropyl)amino]-2-methylbenzoate
CID 135251977
methyl 2-methyl-4-phenylmethoxybenzoate
CID 21194710
methyl 2-phenylmethoxy-4-[(4-propan-2-ylphenyl)methoxy]benzoate
CID 10596554
methyl 2-methyl-4-phenylmethoxybenzoate;2-methyl-4-phenylmethoxybenzoic acid
CID 159295589
3-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]sulfonyl-(2-methylpropyl)amino]-2-hydroxybenzoic acid
CID 135238746
methyl 7-bromo-3-phenylmethoxynaphthalene-2-carboxylate
CID 166501120
methyl 3-hydroxy-2-methyl-4-phenylmethoxybenzoate
CID 141491385
methyl 3-phenylmethoxy-5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 13318628
methyl 2-bromo-4-methyl-5-phenylmethoxybenzoate
CID 170744490
methyl 5-oxaldehydoyl-2-phenylmethoxybenzoate;hydrate
CID 131711552
methyl 2-[[4-[(2-methoxycarbonylphenoxy)methyl]phenyl]methoxy]benzoate
CID 14323673

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 5-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]sulfinyl-(2-methylpropyl)amino]-2-phenylmethoxybenzoate?
The IUPAC name of ethane;methyl 5-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]sulfinyl-(2-methylpropyl)amino]-2-phenylmethoxybenzoate (CID 145232997) is ethane;methyl 5-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]sulfinyl-(2-methylpropyl)amino]-2-phenylmethoxybenzoate.
What is the SMILES notation for ethane;methyl 5-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]sulfinyl-(2-methylpropyl)amino]-2-phenylmethoxybenzoate?
The canonical SMILES for ethane;methyl 5-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]sulfinyl-(2-methylpropyl)amino]-2-phenylmethoxybenzoate is CC.COC(=O)c1cc(N(CC(C)C)S(=O)c2ccc(Oc3cc(C)c(Cl)c(C)c3)cc2)ccc1OCc1ccccc1.
What is the InChIKey of ethane;methyl 5-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]sulfinyl-(2-methylpropyl)amino]-2-phenylmethoxybenzoate?
The InChIKey is JJXQLVFYVKALQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34ClNO5S.C2H6/c1-22(2)20-35(26-11-16-31(30(19-26)33(36)38-5)39-21-25-9-7-6-8-10-25)41(37)29-14-12-27(13-15-29)40-28-17-23(3)32(34)24(4)18-28;1-2/h6-19,22H,20-21H2,1-5H3;1-2H3.
What are the key properties of ethane;methyl 5-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]sulfinyl-(2-methylpropyl)amino]-2-phenylmethoxybenzoate?
ethane;methyl 5-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]sulfinyl-(2-methylpropyl)amino]-2-phenylmethoxybenzoate has a molecular weight of 622.23 g/mol, XLogP of 9.33, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 5-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]sulfinyl-(2-methylpropyl)amino]-2-phenylmethoxybenzoate is sourced from PubChem (CID 145232997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).