2-[2-[2-[2-[bis(carboxymethyl)amino]-5-nitrophenoxy]ethoxy]-N-(carboxymethyl)-4-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)anilino]acetic acid

C35H27F2N3O15 — CID 25058175

IUPAC2-[2-[2-[2-[bis(carboxymethyl)amino]-5-nitrophenoxy]ethoxy]-N-(carboxymethyl)-4-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)anilino]acetic acid
SMILESO=C(O)CN(CC(=O)O)c1ccc(-c2c3cc(F)c(=O)cc-3oc3cc(O)c(F)cc23)cc1OCCOc1cc([N+](=O)[O-])ccc1N(CC(=O)O)CC(=O)O
InChIInChI=1S/C35H27F2N3O15/c36-21-9-19-27(11-25(21)41)55-28-12-26(42)22(37)10-20(28)35(19)17-1-3-23(38(13-31(43)44)14-32(45)46)29(7-17)53-5-6-54-30-8-18(40(51)52)2-4-24(30)39(15-33(47)48)16-34(49)50/h1-4,7-12,41H,5-6,13-16H2,(H,43,44)(H,45,46)(H,47,48)(H,49,50)
InChIKeyDFCRUBKUVOJCOV-UHFFFAOYSA-N
MW767.60 g/mol
LogP3.87
Rot. Bonds17

About 2-[2-[2-[2-[bis(carboxymethyl)amino]-5-nitrophenoxy]ethoxy]-N-(carboxymethyl)-4-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)anilino]acetic acid

2-[2-[2-[2-[bis(carboxymethyl)amino]-5-nitrophenoxy]ethoxy]-N-(carboxymethyl)-4-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)anilino]acetic acid (PubChem CID 25058175) has the molecular formula C35H27F2N3O15 and a molecular weight of 767.60 g/mol. Its IUPAC name is 2-[2-[2-[2-[bis(carboxymethyl)amino]-5-nitrophenoxy]ethoxy]-N-(carboxymethyl)-4-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)anilino]acetic acid.

Molecular Properties

Compound Name2-[2-[2-[2-[bis(carboxymethyl)amino]-5-nitrophenoxy]ethoxy]-N-(carboxymethyl)-4-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)anilino]acetic acid
PubChem CID25058175
Molecular FormulaC35H27F2N3O15
Molecular Weight767.60 g/mol
Exact Mass767.14
IUPAC Name2-[2-[2-[2-[bis(carboxymethyl)amino]-5-nitrophenoxy]ethoxy]-N-(carboxymethyl)-4-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)anilino]acetic acid
SMILESO=C(O)CN(CC(=O)O)c1ccc(-c2c3cc(F)c(=O)cc-3oc3cc(O)c(F)cc23)cc1OCCOc1cc([N+](=O)[O-])ccc1N(CC(=O)O)CC(=O)O
InChIInChI=1S/C35H27F2N3O15/c36-21-9-19-27(11-25(21)41)55-28-12-26(42)22(37)10-20(28)35(19)17-1-3-23(38(13-31(43)44)14-32(45)46)29(7-17)53-5-6-54-30-8-18(40(51)52)2-4-24(30)39(15-33(47)48)16-34(49)50/h1-4,7-12,41H,5-6,13-16H2,(H,43,44)(H,45,46)(H,47,48)(H,49,50)
InChIKeyDFCRUBKUVOJCOV-UHFFFAOYSA-N
XLogP3.87
TPSA267.72 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.60
LogP ≤ 53.87
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

2-[N-(carboxymethyl)-4-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-2-[[(1-hydroxy-3-oxobutan-2-yl)amino]methyl]anilino]acetic acid
CID 59385709
5-[[4-[bis(carboxymethyl)amino]-3-[2-[2-[bis(carboxymethyl)amino]-5-methylphenoxy]ethoxy]phenyl]methylcarbamoyl]-2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 46869036
methyl 2-[2-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]-4-[2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylamino]-2-oxoethyl]phenoxy]ethoxy]-4-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-N-(2-methoxy-2-oxoethyl)anilino]acetate
CID 59831260
2-[2-[2-[2-[bis(carboxymethyl)amino]-5-[3-hydroxy-6-oxo-2,7-di(quinolin-4-yl)xanthen-9-yl]phenoxy]ethoxy]ethyl-(carboxymethyl)amino]acetic acid
CID 137256055
2,7-difluoro-6-hydroxy-9-(3-propan-2-ylphenyl)xanthen-3-one
CID 130353464
2-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)-5-nitrobenzoic acid
CID 102287995
2,7-difluoro-6-hydroxy-9-[4-(9-methyldecanoyl)phenyl]xanthen-3-one
CID 159277905
4-[[4-[bis(carboxymethyl)amino]-3-[2-[2-[bis(carboxymethyl)amino]phenoxy]ethoxy]phenyl]carbamoyl]-2-(2,7-diethyl-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 166140386
9-(3,4-diethoxyphenyl)-2,6,7-trihydroxyxanthen-3-one
CID 21215142
2-[2-[2-[2-[bis(carboxylatomethyl)amino]-5-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]phenoxy]ethoxy]-N-(carboxylatomethyl)-4-methylanilino]acetate
CID 58321364
acetyloxymethyl 2-[N-[2-(acetyloxymethoxy)-2-oxoethyl]-2-[2-[2-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-5-[2,7-dichloro-3-oxo-6-(2-oxopropoxy)xanthen-9-yl]phenoxy]ethoxy]-4-methylanilino]acetate
CID 118057552
(2,5-dioxopyrrolidin-1-yl) 2-[18-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-2,5,8,11-tetraoxa-14-azabicyclo[13.4.0]nonadeca-1(15),16,18-trien-14-yl]acetate
CID 58722190

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-[bis(carboxymethyl)amino]-5-nitrophenoxy]ethoxy]-N-(carboxymethyl)-4-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)anilino]acetic acid?
The IUPAC name of 2-[2-[2-[2-[bis(carboxymethyl)amino]-5-nitrophenoxy]ethoxy]-N-(carboxymethyl)-4-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)anilino]acetic acid (CID 25058175) is 2-[2-[2-[2-[bis(carboxymethyl)amino]-5-nitrophenoxy]ethoxy]-N-(carboxymethyl)-4-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)anilino]acetic acid.
What is the SMILES notation for 2-[2-[2-[2-[bis(carboxymethyl)amino]-5-nitrophenoxy]ethoxy]-N-(carboxymethyl)-4-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)anilino]acetic acid?
The canonical SMILES for 2-[2-[2-[2-[bis(carboxymethyl)amino]-5-nitrophenoxy]ethoxy]-N-(carboxymethyl)-4-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)anilino]acetic acid is O=C(O)CN(CC(=O)O)c1ccc(-c2c3cc(F)c(=O)cc-3oc3cc(O)c(F)cc23)cc1OCCOc1cc([N+](=O)[O-])ccc1N(CC(=O)O)CC(=O)O.
What is the InChIKey of 2-[2-[2-[2-[bis(carboxymethyl)amino]-5-nitrophenoxy]ethoxy]-N-(carboxymethyl)-4-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)anilino]acetic acid?
The InChIKey is DFCRUBKUVOJCOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H27F2N3O15/c36-21-9-19-27(11-25(21)41)55-28-12-26(42)22(37)10-20(28)35(19)17-1-3-23(38(13-31(43)44)14-32(45)46)29(7-17)53-5-6-54-30-8-18(40(51)52)2-4-24(30)39(15-33(47)48)16-34(49)50/h1-4,7-12,41H,5-6,13-16H2,(H,43,44)(H,45,46)(H,47,48)(H,49,50).
What are the key properties of 2-[2-[2-[2-[bis(carboxymethyl)amino]-5-nitrophenoxy]ethoxy]-N-(carboxymethyl)-4-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)anilino]acetic acid?
2-[2-[2-[2-[bis(carboxymethyl)amino]-5-nitrophenoxy]ethoxy]-N-(carboxymethyl)-4-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)anilino]acetic acid has a molecular weight of 767.60 g/mol, XLogP of 3.87, 17 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2-[bis(carboxymethyl)amino]-5-nitrophenoxy]ethoxy]-N-(carboxymethyl)-4-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)anilino]acetic acid is sourced from PubChem (CID 25058175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).