2-[2-[2-[2-[bis(carboxymethyl)amino]phenoxy]ethoxy]-N-(carboxymethyl)anilino]acetic acid;4-(carboxymethoxy)benzoic acid;2-[2-(carboxymethoxy)-4-methylphenoxy]acetic acid;2-[2-(carboxymethoxy)phenoxy]acetic acid

C52H54N2O27 — CID 173220795

IUPAC2-[2-[2-[2-[bis(carboxymethyl)amino]phenoxy]ethoxy]-N-(carboxymethyl)anilino]acetic acid;4-(carboxymethoxy)benzoic acid;2-[2-(carboxymethoxy)-4-methylphenoxy]acetic acid;2-[2-(carboxymethoxy)phenoxy]acetic acid
SMILESCc1ccc(OCC(=O)O)c(OCC(=O)O)c1.O=C(O)CN(CC(=O)O)c1ccccc1OCCOc1ccccc1N(CC(=O)O)CC(=O)O.O=C(O)COc1ccc(C(=O)O)cc1.O=C(O)COc1ccccc1OCC(=O)O
InChIInChI=1S/C22H24N2O10.C11H12O6.C10H10O6.C9H8O5/c25-19(26)11-23(12-20(27)28)15-5-1-3-7-17(15)33-9-10-34-18-8-4-2-6-16(18)24(13-21(29)30)14-22(31)32;1-7-2-3-8(16-5-10(12)13)9(4-7)17-6-11(14)15;11-9(12)5-15-7-3-1-2-4-8(7)16-6-10(13)14;10-8(11)5-14-7-3-1-6(2-4-7)9(12)13/h1-8H,9-14H2,(H,25,26)(H,27,28)(H,29,30)(H,31,32);2-4H,5-6H2,1H3,(H,12,13)(H,14,15);1-4H,5-6H2,(H,11,12)(H,13,14);1-4H,5H2,(H,10,11)(H,12,13)
InChIKeyQSCDFIOOOJTMKC-UHFFFAOYSA-N
MW1138.99 g/mol
LogP3.48
Rot. Bonds31

About 2-[2-[2-[2-[bis(carboxymethyl)amino]phenoxy]ethoxy]-N-(carboxymethyl)anilino]acetic acid;4-(carboxymethoxy)benzoic acid;2-[2-(carboxymethoxy)-4-methylphenoxy]acetic acid;2-[2-(carboxymethoxy)phenoxy]acetic acid

2-[2-[2-[2-[bis(carboxymethyl)amino]phenoxy]ethoxy]-N-(carboxymethyl)anilino]acetic acid;4-(carboxymethoxy)benzoic acid;2-[2-(carboxymethoxy)-4-methylphenoxy]acetic acid;2-[2-(carboxymethoxy)phenoxy]acetic acid (PubChem CID 173220795) has the molecular formula C52H54N2O27 and a molecular weight of 1138.99 g/mol. Its IUPAC name is 2-[2-[2-[2-[bis(carboxymethyl)amino]phenoxy]ethoxy]-N-(carboxymethyl)anilino]acetic acid;4-(carboxymethoxy)benzoic acid;2-[2-(carboxymethoxy)-4-methylphenoxy]acetic acid;2-[2-(carboxymethoxy)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[2-[2-[bis(carboxymethyl)amino]phenoxy]ethoxy]-N-(carboxymethyl)anilino]acetic acid;4-(carboxymethoxy)benzoic acid;2-[2-(carboxymethoxy)-4-methylphenoxy]acetic acid;2-[2-(carboxymethoxy)phenoxy]acetic acid
PubChem CID173220795
Molecular FormulaC52H54N2O27
Molecular Weight1138.99 g/mol
Exact Mass1138.29
IUPAC Name2-[2-[2-[2-[bis(carboxymethyl)amino]phenoxy]ethoxy]-N-(carboxymethyl)anilino]acetic acid;4-(carboxymethoxy)benzoic acid;2-[2-(carboxymethoxy)-4-methylphenoxy]acetic acid;2-[2-(carboxymethoxy)phenoxy]acetic acid
SMILESCc1ccc(OCC(=O)O)c(OCC(=O)O)c1.O=C(O)CN(CC(=O)O)c1ccccc1OCCOc1ccccc1N(CC(=O)O)CC(=O)O.O=C(O)COc1ccc(C(=O)O)cc1.O=C(O)COc1ccccc1OCC(=O)O
InChIInChI=1S/C22H24N2O10.C11H12O6.C10H10O6.C9H8O5/c25-19(26)11-23(12-20(27)28)15-5-1-3-7-17(15)33-9-10-34-18-8-4-2-6-16(18)24(13-21(29)30)14-22(31)32;1-7-2-3-8(16-5-10(12)13)9(4-7)17-6-11(14)15;11-9(12)5-15-7-3-1-2-4-8(7)16-6-10(13)14;10-8(11)5-14-7-3-1-6(2-4-7)9(12)13/h1-8H,9-14H2,(H,25,26)(H,27,28)(H,29,30)(H,31,32);2-4H,5-6H2,1H3,(H,12,13)(H,14,15);1-4H,5-6H2,(H,11,12)(H,13,14);1-4H,5H2,(H,10,11)(H,12,13)
InChIKeyQSCDFIOOOJTMKC-UHFFFAOYSA-N
XLogP3.48
TPSA444.09 Ų
H-Bond Donors10
H-Bond Acceptors19
Rotatable Bonds31
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001138.99
LogP ≤ 53.48
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze 2-[2-[2-[2-[bis(carboxymethyl)amino]phenoxy]ethoxy]-N-(carboxymethyl)anilino]acetic acid;4-(carboxymethoxy)benzoic acid;2-[2-(carboxymethoxy)-4-methylphenoxy]acetic acid;2-[2-(carboxymethoxy)phenoxy]acetic acid with MolForge

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Related Compounds

4-[bis(carboxymethyl)amino]-3-[2-[2-[bis(carboxymethyl)amino]-5-methylphenoxy]ethoxy]benzoic acid
CID 67817401
4-[(E)-2-[4-[bis(carboxymethyl)amino]-3-[2-[2-[bis(carboxymethyl)amino]-5-methylphenoxy]ethoxy]phenyl]ethenyl]benzoic acid
CID 15257857
CID 131879696
CID 131879696
4-[2-(2,5-dimethylphenoxy)ethoxy]benzoic acid
CID 22681502
4-methyl-2-[2-(2-methylphenoxy)ethoxy]benzoic acid
CID 60651665
2-(5-methyl-2-propan-2-ylphenoxy)acetic acid;4-octoxybenzoic acid
CID 70198892
2-[2-(2,5-dimethylphenoxy)ethoxy]benzoic acid
CID 22682108
2-[2-ethoxy-4-[methyl-[2-(3-methylphenoxy)ethyl]carbamoyl]phenoxy]acetic acid
CID 119181815
2-(2-ethoxy-4-methylphenoxy)-1-phenylethanone
CID 167431129
2-[2-[2-[2-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-4-(2-oxoethyl)phenoxy]ethoxy]-N-(carboxymethyl)anilino]acetic acid
CID 125154518
chloromethane;2-phenoxyacetic acid
CID 157255542
2-[2-(carboxymethoxy)phenoxy]acetic acid;hydrate
CID 121199307

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-[bis(carboxymethyl)amino]phenoxy]ethoxy]-N-(carboxymethyl)anilino]acetic acid;4-(carboxymethoxy)benzoic acid;2-[2-(carboxymethoxy)-4-methylphenoxy]acetic acid;2-[2-(carboxymethoxy)phenoxy]acetic acid?
The IUPAC name of 2-[2-[2-[2-[bis(carboxymethyl)amino]phenoxy]ethoxy]-N-(carboxymethyl)anilino]acetic acid;4-(carboxymethoxy)benzoic acid;2-[2-(carboxymethoxy)-4-methylphenoxy]acetic acid;2-[2-(carboxymethoxy)phenoxy]acetic acid (CID 173220795) is 2-[2-[2-[2-[bis(carboxymethyl)amino]phenoxy]ethoxy]-N-(carboxymethyl)anilino]acetic acid;4-(carboxymethoxy)benzoic acid;2-[2-(carboxymethoxy)-4-methylphenoxy]acetic acid;2-[2-(carboxymethoxy)phenoxy]acetic acid.
What is the SMILES notation for 2-[2-[2-[2-[bis(carboxymethyl)amino]phenoxy]ethoxy]-N-(carboxymethyl)anilino]acetic acid;4-(carboxymethoxy)benzoic acid;2-[2-(carboxymethoxy)-4-methylphenoxy]acetic acid;2-[2-(carboxymethoxy)phenoxy]acetic acid?
The canonical SMILES for 2-[2-[2-[2-[bis(carboxymethyl)amino]phenoxy]ethoxy]-N-(carboxymethyl)anilino]acetic acid;4-(carboxymethoxy)benzoic acid;2-[2-(carboxymethoxy)-4-methylphenoxy]acetic acid;2-[2-(carboxymethoxy)phenoxy]acetic acid is Cc1ccc(OCC(=O)O)c(OCC(=O)O)c1.O=C(O)CN(CC(=O)O)c1ccccc1OCCOc1ccccc1N(CC(=O)O)CC(=O)O.O=C(O)COc1ccc(C(=O)O)cc1.O=C(O)COc1ccccc1OCC(=O)O.
What is the InChIKey of 2-[2-[2-[2-[bis(carboxymethyl)amino]phenoxy]ethoxy]-N-(carboxymethyl)anilino]acetic acid;4-(carboxymethoxy)benzoic acid;2-[2-(carboxymethoxy)-4-methylphenoxy]acetic acid;2-[2-(carboxymethoxy)phenoxy]acetic acid?
The InChIKey is QSCDFIOOOJTMKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O10.C11H12O6.C10H10O6.C9H8O5/c25-19(26)11-23(12-20(27)28)15-5-1-3-7-17(15)33-9-10-34-18-8-4-2-6-16(18)24(13-21(29)30)14-22(31)32;1-7-2-3-8(16-5-10(12)13)9(4-7)17-6-11(14)15;11-9(12)5-15-7-3-1-2-4-8(7)16-6-10(13)14;10-8(11)5-14-7-3-1-6(2-4-7)9(12)13/h1-8H,9-14H2,(H,25,26)(H,27,28)(H,29,30)(H,31,32);2-4H,5-6H2,1H3,(H,12,13)(H,14,15);1-4H,5-6H2,(H,11,12)(H,13,14);1-4H,5H2,(H,10,11)(H,12,13).
What are the key properties of 2-[2-[2-[2-[bis(carboxymethyl)amino]phenoxy]ethoxy]-N-(carboxymethyl)anilino]acetic acid;4-(carboxymethoxy)benzoic acid;2-[2-(carboxymethoxy)-4-methylphenoxy]acetic acid;2-[2-(carboxymethoxy)phenoxy]acetic acid?
2-[2-[2-[2-[bis(carboxymethyl)amino]phenoxy]ethoxy]-N-(carboxymethyl)anilino]acetic acid;4-(carboxymethoxy)benzoic acid;2-[2-(carboxymethoxy)-4-methylphenoxy]acetic acid;2-[2-(carboxymethoxy)phenoxy]acetic acid has a molecular weight of 1138.99 g/mol, XLogP of 3.48, 31 rotatable bonds, 10 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2-[bis(carboxymethyl)amino]phenoxy]ethoxy]-N-(carboxymethyl)anilino]acetic acid;4-(carboxymethoxy)benzoic acid;2-[2-(carboxymethoxy)-4-methylphenoxy]acetic acid;2-[2-(carboxymethoxy)phenoxy]acetic acid is sourced from PubChem (CID 173220795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).