2-[2-[2-[2-[bis(carboxymethyl)amino]-4-cyano-5-(3-hydroxy-6-oxo-2,7-diphenylxanthen-9-yl)phenoxy]ethoxy]-N-(carboxymethyl)anilino]acetic acid

C48H37N3O13 — CID 90070451

IUPAC2-[2-[2-[2-[bis(carboxymethyl)amino]-4-cyano-5-(3-hydroxy-6-oxo-2,7-diphenylxanthen-9-yl)phenoxy]ethoxy]-N-(carboxymethyl)anilino]acetic acid
SMILESN#Cc1cc(N(CC(=O)O)CC(=O)O)c(OCCOc2ccccc2N(CC(=O)O)CC(=O)O)cc1-c1c2cc(-c3ccccc3)c(=O)cc-2oc2cc(O)c(-c3ccccc3)cc12
InChIInChI=1S/C48H37N3O13/c49-23-30-17-37(51(26-46(58)59)27-47(60)61)43(63-16-15-62-40-14-8-7-13-36(40)50(24-44(54)55)25-45(56)57)20-33(30)48-34-18-31(28-9-3-1-4-10-28)38(52)21-41(34)64-42-22-39(53)32(19-35(42)48)29-11-5-2-6-12-29/h1-14,17-22,52H,15-16,24-27H2,(H,54,55)(H,56,57)(H,58,59)(H,60,61)
InChIKeyICIASPHBQGTRQZ-UHFFFAOYSA-N
MW863.83 g/mol
LogP6.89
Rot. Bonds18

About 2-[2-[2-[2-[bis(carboxymethyl)amino]-4-cyano-5-(3-hydroxy-6-oxo-2,7-diphenylxanthen-9-yl)phenoxy]ethoxy]-N-(carboxymethyl)anilino]acetic acid

2-[2-[2-[2-[bis(carboxymethyl)amino]-4-cyano-5-(3-hydroxy-6-oxo-2,7-diphenylxanthen-9-yl)phenoxy]ethoxy]-N-(carboxymethyl)anilino]acetic acid (PubChem CID 90070451) has the molecular formula C48H37N3O13 and a molecular weight of 863.83 g/mol. Its IUPAC name is 2-[2-[2-[2-[bis(carboxymethyl)amino]-4-cyano-5-(3-hydroxy-6-oxo-2,7-diphenylxanthen-9-yl)phenoxy]ethoxy]-N-(carboxymethyl)anilino]acetic acid.

Molecular Properties

Compound Name2-[2-[2-[2-[bis(carboxymethyl)amino]-4-cyano-5-(3-hydroxy-6-oxo-2,7-diphenylxanthen-9-yl)phenoxy]ethoxy]-N-(carboxymethyl)anilino]acetic acid
PubChem CID90070451
Molecular FormulaC48H37N3O13
Molecular Weight863.83 g/mol
Exact Mass863.23
IUPAC Name2-[2-[2-[2-[bis(carboxymethyl)amino]-4-cyano-5-(3-hydroxy-6-oxo-2,7-diphenylxanthen-9-yl)phenoxy]ethoxy]-N-(carboxymethyl)anilino]acetic acid
SMILESN#Cc1cc(N(CC(=O)O)CC(=O)O)c(OCCOc2ccccc2N(CC(=O)O)CC(=O)O)cc1-c1c2cc(-c3ccccc3)c(=O)cc-2oc2cc(O)c(-c3ccccc3)cc12
InChIInChI=1S/C48H37N3O13/c49-23-30-17-37(51(26-46(58)59)27-47(60)61)43(63-16-15-62-40-14-8-7-13-36(40)50(24-44(54)55)25-45(56)57)20-33(30)48-34-18-31(28-9-3-1-4-10-28)38(52)21-41(34)64-42-22-39(53)32(19-35(42)48)29-11-5-2-6-12-29/h1-14,17-22,52H,15-16,24-27H2,(H,54,55)(H,56,57)(H,58,59)(H,60,61)
InChIKeyICIASPHBQGTRQZ-UHFFFAOYSA-N
XLogP6.89
TPSA248.37 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500863.83
LogP ≤ 56.89
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-[bis(carboxymethyl)amino]-4-cyano-5-(3-hydroxy-6-oxo-2,7-diphenylxanthen-9-yl)phenoxy]ethoxy]-N-(carboxymethyl)anilino]acetic acid?
The IUPAC name of 2-[2-[2-[2-[bis(carboxymethyl)amino]-4-cyano-5-(3-hydroxy-6-oxo-2,7-diphenylxanthen-9-yl)phenoxy]ethoxy]-N-(carboxymethyl)anilino]acetic acid (CID 90070451) is 2-[2-[2-[2-[bis(carboxymethyl)amino]-4-cyano-5-(3-hydroxy-6-oxo-2,7-diphenylxanthen-9-yl)phenoxy]ethoxy]-N-(carboxymethyl)anilino]acetic acid.
What is the SMILES notation for 2-[2-[2-[2-[bis(carboxymethyl)amino]-4-cyano-5-(3-hydroxy-6-oxo-2,7-diphenylxanthen-9-yl)phenoxy]ethoxy]-N-(carboxymethyl)anilino]acetic acid?
The canonical SMILES for 2-[2-[2-[2-[bis(carboxymethyl)amino]-4-cyano-5-(3-hydroxy-6-oxo-2,7-diphenylxanthen-9-yl)phenoxy]ethoxy]-N-(carboxymethyl)anilino]acetic acid is N#Cc1cc(N(CC(=O)O)CC(=O)O)c(OCCOc2ccccc2N(CC(=O)O)CC(=O)O)cc1-c1c2cc(-c3ccccc3)c(=O)cc-2oc2cc(O)c(-c3ccccc3)cc12.
What is the InChIKey of 2-[2-[2-[2-[bis(carboxymethyl)amino]-4-cyano-5-(3-hydroxy-6-oxo-2,7-diphenylxanthen-9-yl)phenoxy]ethoxy]-N-(carboxymethyl)anilino]acetic acid?
The InChIKey is ICIASPHBQGTRQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H37N3O13/c49-23-30-17-37(51(26-46(58)59)27-47(60)61)43(63-16-15-62-40-14-8-7-13-36(40)50(24-44(54)55)25-45(56)57)20-33(30)48-34-18-31(28-9-3-1-4-10-28)38(52)21-41(34)64-42-22-39(53)32(19-35(42)48)29-11-5-2-6-12-29/h1-14,17-22,52H,15-16,24-27H2,(H,54,55)(H,56,57)(H,58,59)(H,60,61).
What are the key properties of 2-[2-[2-[2-[bis(carboxymethyl)amino]-4-cyano-5-(3-hydroxy-6-oxo-2,7-diphenylxanthen-9-yl)phenoxy]ethoxy]-N-(carboxymethyl)anilino]acetic acid?
2-[2-[2-[2-[bis(carboxymethyl)amino]-4-cyano-5-(3-hydroxy-6-oxo-2,7-diphenylxanthen-9-yl)phenoxy]ethoxy]-N-(carboxymethyl)anilino]acetic acid has a molecular weight of 863.83 g/mol, XLogP of 6.89, 18 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2-[bis(carboxymethyl)amino]-4-cyano-5-(3-hydroxy-6-oxo-2,7-diphenylxanthen-9-yl)phenoxy]ethoxy]-N-(carboxymethyl)anilino]acetic acid is sourced from PubChem (CID 90070451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).