2-[2-[2-[6-[bis(carboxylatomethyl)amino]-2,3-difluorophenoxy]ethoxy]-N-(carboxylatomethyl)-4-(2,7-dichloro-3-oxido-6-oxoxanthen-9-yl)anilino]acetate

C35H21Cl2F2N2O13-5 — CID 4136921

IUPAC2-[2-[2-[6-[bis(carboxylatomethyl)amino]-2,3-difluorophenoxy]ethoxy]-N-(carboxylatomethyl)-4-(2,7-dichloro-3-oxido-6-oxoxanthen-9-yl)anilino]acetate
SMILESO=C([O-])CN(CC(=O)[O-])c1ccc(-c2c3cc(Cl)c(=O)cc-3oc3cc([O-])c(Cl)cc23)cc1OCCOc1c(N(CC(=O)[O-])CC(=O)[O-])ccc(F)c1F
InChIInChI=1S/C35H26Cl2F2N2O13/c36-19-8-17-26(10-24(19)42)54-27-11-25(43)20(37)9-18(27)33(17)16-1-3-22(40(12-29(44)45)13-30(46)47)28(7-16)52-5-6-53-35-23(4-2-21(38)34(35)39)41(14-31(48)49)15-32(50)51/h1-4,7-11,42H,5-6,12-15H2,(H,44,45)(H,46,47)(H,48,49)(H,50,51)/p-5
InChIKeyWEOWLZYEZDHFLE-UHFFFAOYSA-I
MW786.46 g/mol
LogP-0.71
Rot. Bonds16

About 2-[2-[2-[6-[bis(carboxylatomethyl)amino]-2,3-difluorophenoxy]ethoxy]-N-(carboxylatomethyl)-4-(2,7-dichloro-3-oxido-6-oxoxanthen-9-yl)anilino]acetate

2-[2-[2-[6-[bis(carboxylatomethyl)amino]-2,3-difluorophenoxy]ethoxy]-N-(carboxylatomethyl)-4-(2,7-dichloro-3-oxido-6-oxoxanthen-9-yl)anilino]acetate (PubChem CID 4136921) has the molecular formula C35H21Cl2F2N2O13-5 and a molecular weight of 786.46 g/mol. Its IUPAC name is 2-[2-[2-[6-[bis(carboxylatomethyl)amino]-2,3-difluorophenoxy]ethoxy]-N-(carboxylatomethyl)-4-(2,7-dichloro-3-oxido-6-oxoxanthen-9-yl)anilino]acetate.

Molecular Properties

Compound Name2-[2-[2-[6-[bis(carboxylatomethyl)amino]-2,3-difluorophenoxy]ethoxy]-N-(carboxylatomethyl)-4-(2,7-dichloro-3-oxido-6-oxoxanthen-9-yl)anilino]acetate
PubChem CID4136921
Molecular FormulaC35H21Cl2F2N2O13-5
Molecular Weight786.46 g/mol
Exact Mass785.04
IUPAC Name2-[2-[2-[6-[bis(carboxylatomethyl)amino]-2,3-difluorophenoxy]ethoxy]-N-(carboxylatomethyl)-4-(2,7-dichloro-3-oxido-6-oxoxanthen-9-yl)anilino]acetate
SMILESO=C([O-])CN(CC(=O)[O-])c1ccc(-c2c3cc(Cl)c(=O)cc-3oc3cc([O-])c(Cl)cc23)cc1OCCOc1c(N(CC(=O)[O-])CC(=O)[O-])ccc(F)c1F
InChIInChI=1S/C35H26Cl2F2N2O13/c36-19-8-17-26(10-24(19)42)54-27-11-25(43)20(37)9-18(27)33(17)16-1-3-22(40(12-29(44)45)13-30(46)47)28(7-16)52-5-6-53-35-23(4-2-21(38)34(35)39)41(14-31(48)49)15-32(50)51/h1-4,7-11,42H,5-6,12-15H2,(H,44,45)(H,46,47)(H,48,49)(H,50,51)/p-5
InChIKeyWEOWLZYEZDHFLE-UHFFFAOYSA-I
XLogP-0.71
TPSA238.73 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds16
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500786.46
LogP ≤ 5-0.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

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-[6-[bis(carboxylatomethyl)amino]-2,3-difluorophenoxy]ethoxy]-N-(carboxylatomethyl)-4-(2,7-dichloro-3-oxido-6-oxoxanthen-9-yl)anilino]acetate?
The IUPAC name of 2-[2-[2-[6-[bis(carboxylatomethyl)amino]-2,3-difluorophenoxy]ethoxy]-N-(carboxylatomethyl)-4-(2,7-dichloro-3-oxido-6-oxoxanthen-9-yl)anilino]acetate (CID 4136921) is 2-[2-[2-[6-[bis(carboxylatomethyl)amino]-2,3-difluorophenoxy]ethoxy]-N-(carboxylatomethyl)-4-(2,7-dichloro-3-oxido-6-oxoxanthen-9-yl)anilino]acetate.
What is the SMILES notation for 2-[2-[2-[6-[bis(carboxylatomethyl)amino]-2,3-difluorophenoxy]ethoxy]-N-(carboxylatomethyl)-4-(2,7-dichloro-3-oxido-6-oxoxanthen-9-yl)anilino]acetate?
The canonical SMILES for 2-[2-[2-[6-[bis(carboxylatomethyl)amino]-2,3-difluorophenoxy]ethoxy]-N-(carboxylatomethyl)-4-(2,7-dichloro-3-oxido-6-oxoxanthen-9-yl)anilino]acetate is O=C([O-])CN(CC(=O)[O-])c1ccc(-c2c3cc(Cl)c(=O)cc-3oc3cc([O-])c(Cl)cc23)cc1OCCOc1c(N(CC(=O)[O-])CC(=O)[O-])ccc(F)c1F.
What is the InChIKey of 2-[2-[2-[6-[bis(carboxylatomethyl)amino]-2,3-difluorophenoxy]ethoxy]-N-(carboxylatomethyl)-4-(2,7-dichloro-3-oxido-6-oxoxanthen-9-yl)anilino]acetate?
The InChIKey is WEOWLZYEZDHFLE-UHFFFAOYSA-I. The full InChI is InChI=1S/C35H26Cl2F2N2O13/c36-19-8-17-26(10-24(19)42)54-27-11-25(43)20(37)9-18(27)33(17)16-1-3-22(40(12-29(44)45)13-30(46)47)28(7-16)52-5-6-53-35-23(4-2-21(38)34(35)39)41(14-31(48)49)15-32(50)51/h1-4,7-11,42H,5-6,12-15H2,(H,44,45)(H,46,47)(H,48,49)(H,50,51)/p-5.
What are the key properties of 2-[2-[2-[6-[bis(carboxylatomethyl)amino]-2,3-difluorophenoxy]ethoxy]-N-(carboxylatomethyl)-4-(2,7-dichloro-3-oxido-6-oxoxanthen-9-yl)anilino]acetate?
2-[2-[2-[6-[bis(carboxylatomethyl)amino]-2,3-difluorophenoxy]ethoxy]-N-(carboxylatomethyl)-4-(2,7-dichloro-3-oxido-6-oxoxanthen-9-yl)anilino]acetate has a molecular weight of 786.46 g/mol, XLogP of -0.71, 16 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[6-[bis(carboxylatomethyl)amino]-2,3-difluorophenoxy]ethoxy]-N-(carboxylatomethyl)-4-(2,7-dichloro-3-oxido-6-oxoxanthen-9-yl)anilino]acetate is sourced from PubChem (CID 4136921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).