5-(carboxymethoxy)-1-[4-(4-fluorophenyl)-N-sulfinatoanilino]-1,2,3,4-tetrahydronaphthalene

C24H21FNO5S- — CID 66633483

IUPAC5-(carboxymethoxy)-1-[4-(4-fluorophenyl)-N-sulfinatoanilino]-1,2,3,4-tetrahydronaphthalene
SMILESO=C(O)COc1cccc2c1CCCC2N(c1ccc(-c2ccc(F)cc2)cc1)S(=O)[O-]
InChIInChI=1S/C24H22FNO5S/c25-18-11-7-16(8-12-18)17-9-13-19(14-10-17)26(32(29)30)22-5-1-4-21-20(22)3-2-6-23(21)31-15-24(27)28/h2-3,6-14,22H,1,4-5,15H2,(H,27,28)(H,29,30)/p-1
InChIKeyYYTULZGNHXKGBE-UHFFFAOYSA-M
MW454.50 g/mol
LogP4.63
Rot. Bonds7

About 5-(carboxymethoxy)-1-[4-(4-fluorophenyl)-N-sulfinatoanilino]-1,2,3,4-tetrahydronaphthalene

5-(carboxymethoxy)-1-[4-(4-fluorophenyl)-N-sulfinatoanilino]-1,2,3,4-tetrahydronaphthalene (PubChem CID 66633483) has the molecular formula C24H21FNO5S- and a molecular weight of 454.50 g/mol. Its IUPAC name is 5-(carboxymethoxy)-1-[4-(4-fluorophenyl)-N-sulfinatoanilino]-1,2,3,4-tetrahydronaphthalene.

Molecular Properties

Compound Name5-(carboxymethoxy)-1-[4-(4-fluorophenyl)-N-sulfinatoanilino]-1,2,3,4-tetrahydronaphthalene
PubChem CID66633483
Molecular FormulaC24H21FNO5S-
Molecular Weight454.50 g/mol
Exact Mass454.11
IUPAC Name5-(carboxymethoxy)-1-[4-(4-fluorophenyl)-N-sulfinatoanilino]-1,2,3,4-tetrahydronaphthalene
SMILESO=C(O)COc1cccc2c1CCCC2N(c1ccc(-c2ccc(F)cc2)cc1)S(=O)[O-]
InChIInChI=1S/C24H22FNO5S/c25-18-11-7-16(8-12-18)17-9-13-19(14-10-17)26(32(29)30)22-5-1-4-21-20(22)3-2-6-23(21)31-15-24(27)28/h2-3,6-14,22H,1,4-5,15H2,(H,27,28)(H,29,30)/p-1
InChIKeyYYTULZGNHXKGBE-UHFFFAOYSA-M
XLogP4.63
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.50
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[(6R)-6-[bis(4-fluorophenyl)carbamoyloxymethyl]-6-hydroxy-7,8-dihydro-5H-naphthalen-1-yl]oxy]acetic acid
CID 9935977
2-[[6-(Diphenylcarbamoyloxymethyl)-7,8-dihydronaphthalen-1-yl]oxy]acetic acid
CID 19082464
2-[[(6R)-6-[[(2-fluorophenyl)-(4-fluorophenyl)carbamoyl]oxymethyl]-6-hydroxy-7,8-dihydro-5H-naphthalen-1-yl]oxy]acetic acid
CID 20695075
2-[[(6R)-6-[[(3-fluorophenyl)-(4-fluorophenyl)carbamoyl]oxymethyl]-6-hydroxy-7,8-dihydro-5H-naphthalen-1-yl]oxy]acetic acid
CID 20695076
(2R)-5-(carboxymethoxy)-2-[(N-4-fluorophenyl-N-phenyl-carbamoyloxy)methyl]-2-hydroxy-1,2,3,4-tetrahydronaphthalene
CID 20695077
[5-(carboxymethoxy)-1,2,3,4-tetrahydro-2-naphthyl]methyl N,N-diphenylcarbamate
CID 44402710
2-[[(6R)-6-[bis(2-fluorophenyl)carbamoyloxymethyl]-6-hydroxy-7,8-dihydro-5H-naphthalen-1-yl]oxy]acetic acid
CID 44415596
2-[[(6R)-6-[bis(3-fluorophenyl)carbamoyloxymethyl]-6-hydroxy-7,8-dihydro-5H-naphthalen-1-yl]oxy]acetic acid
CID 44415650
2-[2-Fluoro-4-[[3-(2-methyl-4-propoxyphenyl)phenyl]methylamino]phenoxy]acetic acid
CID 146695343
2-[4-[[3-(4-Ethoxy-2-methylphenyl)phenyl]methylamino]-2-fluorophenoxy]acetic acid
CID 147329931
2-[4-[[3-(2,6-Dimethyl-4-propoxyphenyl)phenyl]methylamino]-2-fluorophenoxy]acetic acid
CID 147747458
2-[2-Fluoro-4-[[3-[4-(2-methoxyethoxy)-2,6-dimethylphenyl]phenyl]methylamino]phenoxy]acetic acid
CID 148485044

Frequently Asked Questions

What is the IUPAC name of 5-(carboxymethoxy)-1-[4-(4-fluorophenyl)-N-sulfinatoanilino]-1,2,3,4-tetrahydronaphthalene?
The IUPAC name of 5-(carboxymethoxy)-1-[4-(4-fluorophenyl)-N-sulfinatoanilino]-1,2,3,4-tetrahydronaphthalene (CID 66633483) is 5-(carboxymethoxy)-1-[4-(4-fluorophenyl)-N-sulfinatoanilino]-1,2,3,4-tetrahydronaphthalene.
What is the SMILES notation for 5-(carboxymethoxy)-1-[4-(4-fluorophenyl)-N-sulfinatoanilino]-1,2,3,4-tetrahydronaphthalene?
The canonical SMILES for 5-(carboxymethoxy)-1-[4-(4-fluorophenyl)-N-sulfinatoanilino]-1,2,3,4-tetrahydronaphthalene is O=C(O)COc1cccc2c1CCCC2N(c1ccc(-c2ccc(F)cc2)cc1)S(=O)[O-].
What is the InChIKey of 5-(carboxymethoxy)-1-[4-(4-fluorophenyl)-N-sulfinatoanilino]-1,2,3,4-tetrahydronaphthalene?
The InChIKey is YYTULZGNHXKGBE-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H22FNO5S/c25-18-11-7-16(8-12-18)17-9-13-19(14-10-17)26(32(29)30)22-5-1-4-21-20(22)3-2-6-23(21)31-15-24(27)28/h2-3,6-14,22H,1,4-5,15H2,(H,27,28)(H,29,30)/p-1.
What are the key properties of 5-(carboxymethoxy)-1-[4-(4-fluorophenyl)-N-sulfinatoanilino]-1,2,3,4-tetrahydronaphthalene?
5-(carboxymethoxy)-1-[4-(4-fluorophenyl)-N-sulfinatoanilino]-1,2,3,4-tetrahydronaphthalene has a molecular weight of 454.50 g/mol, XLogP of 4.63, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(carboxymethoxy)-1-[4-(4-fluorophenyl)-N-sulfinatoanilino]-1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 66633483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).