5-[2-[2-[[5-[4-(4-fluorophenyl)-N-sulfinatoanilino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetyl]oxy-2-oxoethoxy]-1-[4-(4-methoxyphenyl)-N-sulfinatoanilino]-1,2,3,4-tetrahydronaphthalene

C49H43FN2O10S2-2 — CID 91174946

IUPAC5-[2-[2-[[5-[4-(4-fluorophenyl)-N-sulfinatoanilino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetyl]oxy-2-oxoethoxy]-1-[4-(4-methoxyphenyl)-N-sulfinatoanilino]-1,2,3,4-tetrahydronaphthalene
SMILESCOc1ccc(-c2ccc(N(C3CCCc4c(OCC(=O)OC(=O)COc5cccc6c5CCCC6N(c5ccc(-c6ccc(F)cc6)cc5)S(=O)[O-])cccc43)S(=O)[O-])cc2)cc1
InChIInChI=1S/C49H45FN2O10S2/c1-59-39-28-20-35(21-29-39)34-18-26-38(27-19-34)52(64(57)58)45-11-3-9-43-41(45)7-5-13-47(43)61-31-49(54)62-48(53)30-60-46-12-4-6-40-42(46)8-2-10-44(40)51(63(55)56)37-24-16-33(17-25-37)32-14-22-36(50)23-15-32/h4-7,12-29,44-45H,2-3,8-11,30-31H2,1H3,(H,55,56)(H,57,58)/p-2
InChIKeyMBNKBHCLZFCUNN-UHFFFAOYSA-L
MW903.02 g/mol
LogP9.05
Rot. Bonds15

About 5-[2-[2-[[5-[4-(4-fluorophenyl)-N-sulfinatoanilino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetyl]oxy-2-oxoethoxy]-1-[4-(4-methoxyphenyl)-N-sulfinatoanilino]-1,2,3,4-tetrahydronaphthalene

5-[2-[2-[[5-[4-(4-fluorophenyl)-N-sulfinatoanilino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetyl]oxy-2-oxoethoxy]-1-[4-(4-methoxyphenyl)-N-sulfinatoanilino]-1,2,3,4-tetrahydronaphthalene (PubChem CID 91174946) has the molecular formula C49H43FN2O10S2-2 and a molecular weight of 903.02 g/mol. Its IUPAC name is 5-[2-[2-[[5-[4-(4-fluorophenyl)-N-sulfinatoanilino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetyl]oxy-2-oxoethoxy]-1-[4-(4-methoxyphenyl)-N-sulfinatoanilino]-1,2,3,4-tetrahydronaphthalene.

Molecular Properties

Compound Name5-[2-[2-[[5-[4-(4-fluorophenyl)-N-sulfinatoanilino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetyl]oxy-2-oxoethoxy]-1-[4-(4-methoxyphenyl)-N-sulfinatoanilino]-1,2,3,4-tetrahydronaphthalene
PubChem CID91174946
Molecular FormulaC49H43FN2O10S2-2
Molecular Weight903.02 g/mol
Exact Mass902.24
IUPAC Name5-[2-[2-[[5-[4-(4-fluorophenyl)-N-sulfinatoanilino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetyl]oxy-2-oxoethoxy]-1-[4-(4-methoxyphenyl)-N-sulfinatoanilino]-1,2,3,4-tetrahydronaphthalene
SMILESCOc1ccc(-c2ccc(N(C3CCCc4c(OCC(=O)OC(=O)COc5cccc6c5CCCC6N(c5ccc(-c6ccc(F)cc6)cc5)S(=O)[O-])cccc43)S(=O)[O-])cc2)cc1
InChIInChI=1S/C49H45FN2O10S2/c1-59-39-28-20-35(21-29-39)34-18-26-38(27-19-34)52(64(57)58)45-11-3-9-43-41(45)7-5-13-47(43)61-31-49(54)62-48(53)30-60-46-12-4-6-40-42(46)8-2-10-44(40)51(63(55)56)37-24-16-33(17-25-37)32-14-22-36(50)23-15-32/h4-7,12-29,44-45H,2-3,8-11,30-31H2,1H3,(H,55,56)(H,57,58)/p-2
InChIKeyMBNKBHCLZFCUNN-UHFFFAOYSA-L
XLogP9.05
TPSA157.80 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500903.02
LogP ≤ 59.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Analyze 5-[2-[2-[[5-[4-(4-fluorophenyl)-N-sulfinatoanilino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetyl]oxy-2-oxoethoxy]-1-[4-(4-methoxyphenyl)-N-sulfinatoanilino]-1,2,3,4-tetrahydronaphthalene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-[[5-[4-(4-fluorophenyl)-N-sulfinatoanilino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetyl]oxy-2-oxoethoxy]-1-[4-(4-methoxyphenyl)-N-sulfinatoanilino]-1,2,3,4-tetrahydronaphthalene?
The IUPAC name of 5-[2-[2-[[5-[4-(4-fluorophenyl)-N-sulfinatoanilino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetyl]oxy-2-oxoethoxy]-1-[4-(4-methoxyphenyl)-N-sulfinatoanilino]-1,2,3,4-tetrahydronaphthalene (CID 91174946) is 5-[2-[2-[[5-[4-(4-fluorophenyl)-N-sulfinatoanilino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetyl]oxy-2-oxoethoxy]-1-[4-(4-methoxyphenyl)-N-sulfinatoanilino]-1,2,3,4-tetrahydronaphthalene.
What is the SMILES notation for 5-[2-[2-[[5-[4-(4-fluorophenyl)-N-sulfinatoanilino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetyl]oxy-2-oxoethoxy]-1-[4-(4-methoxyphenyl)-N-sulfinatoanilino]-1,2,3,4-tetrahydronaphthalene?
The canonical SMILES for 5-[2-[2-[[5-[4-(4-fluorophenyl)-N-sulfinatoanilino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetyl]oxy-2-oxoethoxy]-1-[4-(4-methoxyphenyl)-N-sulfinatoanilino]-1,2,3,4-tetrahydronaphthalene is COc1ccc(-c2ccc(N(C3CCCc4c(OCC(=O)OC(=O)COc5cccc6c5CCCC6N(c5ccc(-c6ccc(F)cc6)cc5)S(=O)[O-])cccc43)S(=O)[O-])cc2)cc1.
What is the InChIKey of 5-[2-[2-[[5-[4-(4-fluorophenyl)-N-sulfinatoanilino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetyl]oxy-2-oxoethoxy]-1-[4-(4-methoxyphenyl)-N-sulfinatoanilino]-1,2,3,4-tetrahydronaphthalene?
The InChIKey is MBNKBHCLZFCUNN-UHFFFAOYSA-L. The full InChI is InChI=1S/C49H45FN2O10S2/c1-59-39-28-20-35(21-29-39)34-18-26-38(27-19-34)52(64(57)58)45-11-3-9-43-41(45)7-5-13-47(43)61-31-49(54)62-48(53)30-60-46-12-4-6-40-42(46)8-2-10-44(40)51(63(55)56)37-24-16-33(17-25-37)32-14-22-36(50)23-15-32/h4-7,12-29,44-45H,2-3,8-11,30-31H2,1H3,(H,55,56)(H,57,58)/p-2.
What are the key properties of 5-[2-[2-[[5-[4-(4-fluorophenyl)-N-sulfinatoanilino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetyl]oxy-2-oxoethoxy]-1-[4-(4-methoxyphenyl)-N-sulfinatoanilino]-1,2,3,4-tetrahydronaphthalene?
5-[2-[2-[[5-[4-(4-fluorophenyl)-N-sulfinatoanilino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetyl]oxy-2-oxoethoxy]-1-[4-(4-methoxyphenyl)-N-sulfinatoanilino]-1,2,3,4-tetrahydronaphthalene has a molecular weight of 903.02 g/mol, XLogP of 9.05, 15 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[2-[[5-[4-(4-fluorophenyl)-N-sulfinatoanilino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetyl]oxy-2-oxoethoxy]-1-[4-(4-methoxyphenyl)-N-sulfinatoanilino]-1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 91174946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).