1-(carboxymethyl)-2-[2-[4-(4-methyl-N-sulfinatoanilino)phenoxy]ethoxy]benzene

C23H22NO6S- — CID 68692554

IUPAC1-(carboxymethyl)-2-[2-[4-(4-methyl-N-sulfinatoanilino)phenoxy]ethoxy]benzene
SMILESCc1ccc(N(c2ccc(OCCOc3ccccc3CC(=O)O)cc2)S(=O)[O-])cc1
InChIInChI=1S/C23H23NO6S/c1-17-6-8-19(9-7-17)24(31(27)28)20-10-12-21(13-11-20)29-14-15-30-22-5-3-2-4-18(22)16-23(25)26/h2-13H,14-16H2,1H3,(H,25,26)(H,27,28)/p-1
InChIKeyOROWDLICWICYFJ-UHFFFAOYSA-M
MW440.50 g/mol
LogP4.01
Rot. Bonds10

About 1-(carboxymethyl)-2-[2-[4-(4-methyl-N-sulfinatoanilino)phenoxy]ethoxy]benzene

1-(carboxymethyl)-2-[2-[4-(4-methyl-N-sulfinatoanilino)phenoxy]ethoxy]benzene (PubChem CID 68692554) has the molecular formula C23H22NO6S- and a molecular weight of 440.50 g/mol. Its IUPAC name is 1-(carboxymethyl)-2-[2-[4-(4-methyl-N-sulfinatoanilino)phenoxy]ethoxy]benzene.

Molecular Properties

Compound Name1-(carboxymethyl)-2-[2-[4-(4-methyl-N-sulfinatoanilino)phenoxy]ethoxy]benzene
PubChem CID68692554
Molecular FormulaC23H22NO6S-
Molecular Weight440.50 g/mol
Exact Mass440.12
IUPAC Name1-(carboxymethyl)-2-[2-[4-(4-methyl-N-sulfinatoanilino)phenoxy]ethoxy]benzene
SMILESCc1ccc(N(c2ccc(OCCOc3ccccc3CC(=O)O)cc2)S(=O)[O-])cc1
InChIInChI=1S/C23H23NO6S/c1-17-6-8-19(9-7-17)24(31(27)28)20-10-12-21(13-11-20)29-14-15-30-22-5-3-2-4-18(22)16-23(25)26/h2-13H,14-16H2,1H3,(H,25,26)(H,27,28)/p-1
InChIKeyOROWDLICWICYFJ-UHFFFAOYSA-M
XLogP4.01
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[2-[2-(carboxymethyl)phenoxy]ethoxy]-N-sulfinatoanilino]-5-(dimethylamino)naphthalene
CID 68688883
1-[2-[2-(4-methylphenoxy)ethoxy]phenyl]but-3-en-2-one
CID 143158510
2-[2-(4-phenoxybutoxy)phenyl]acetic acid
CID 154276164
2-[2-[(4-methylphenyl)methoxy]phenyl]acetic acid
CID 80741371
2-[2-[4-(4-phenyl-N-sulfinoanilino)phenoxy]ethoxy]benzoic acid
CID 68693134
2-[2-[2-[4-[(4-phenylphenyl)sulfonylamino]phenoxy]ethoxy]phenyl]acetic acid
CID 11540637
2-[2-(2-propan-2-yloxyethoxy)phenyl]acetic acid
CID 80741080
3-[5-bromo-2-[2-(4-methylphenoxy)ethoxy]phenyl]propanoic acid
CID 20992818
2-carboxy-1-(4-methyl-N-sulfinatoanilino)-4-[4-(4-methyl-N-sulfinatoanilino)-3-pentoxyphenoxy]benzene
CID 68672154
2-(4-methylphenoxy)ethyl 2-phenylacetate
CID 55319310
2-[2-(3-hydroxypropoxy)phenyl]acetic acid
CID 80742548
2-[2-(4-methylphenoxy)ethoxy]aniline
CID 23010232

Frequently Asked Questions

What is the IUPAC name of 1-(carboxymethyl)-2-[2-[4-(4-methyl-N-sulfinatoanilino)phenoxy]ethoxy]benzene?
The IUPAC name of 1-(carboxymethyl)-2-[2-[4-(4-methyl-N-sulfinatoanilino)phenoxy]ethoxy]benzene (CID 68692554) is 1-(carboxymethyl)-2-[2-[4-(4-methyl-N-sulfinatoanilino)phenoxy]ethoxy]benzene.
What is the SMILES notation for 1-(carboxymethyl)-2-[2-[4-(4-methyl-N-sulfinatoanilino)phenoxy]ethoxy]benzene?
The canonical SMILES for 1-(carboxymethyl)-2-[2-[4-(4-methyl-N-sulfinatoanilino)phenoxy]ethoxy]benzene is Cc1ccc(N(c2ccc(OCCOc3ccccc3CC(=O)O)cc2)S(=O)[O-])cc1.
What is the InChIKey of 1-(carboxymethyl)-2-[2-[4-(4-methyl-N-sulfinatoanilino)phenoxy]ethoxy]benzene?
The InChIKey is OROWDLICWICYFJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H23NO6S/c1-17-6-8-19(9-7-17)24(31(27)28)20-10-12-21(13-11-20)29-14-15-30-22-5-3-2-4-18(22)16-23(25)26/h2-13H,14-16H2,1H3,(H,25,26)(H,27,28)/p-1.
What are the key properties of 1-(carboxymethyl)-2-[2-[4-(4-methyl-N-sulfinatoanilino)phenoxy]ethoxy]benzene?
1-(carboxymethyl)-2-[2-[4-(4-methyl-N-sulfinatoanilino)phenoxy]ethoxy]benzene has a molecular weight of 440.50 g/mol, XLogP of 4.01, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(carboxymethyl)-2-[2-[4-(4-methyl-N-sulfinatoanilino)phenoxy]ethoxy]benzene is sourced from PubChem (CID 68692554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).