2-[N-(carboxymethyl)-2-[2-[2',7'-diacetyloxy-6-[bis(carboxymethyl)amino]-1',3',6',8'-tetrachloro-9',9'-dimethyl-1-oxospiro[2-benzofuran-3,10'-anthracene]-5-yl]oxyethoxy]anilino]acetic acid

C43H36Cl4N2O16 — CID 121289363

IUPAC2-[N-(carboxymethyl)-2-[2-[2',7'-diacetyloxy-6-[bis(carboxymethyl)amino]-1',3',6',8'-tetrachloro-9',9'-dimethyl-1-oxospiro[2-benzofuran-3,10'-anthracene]-5-yl]oxyethoxy]anilino]acetic acid
SMILESCC(=O)Oc1c(Cl)cc2c(c1Cl)C(C)(C)c1c(cc(Cl)c(OC(C)=O)c1Cl)C21OC(=O)c2cc(N(CC(=O)O)CC(=O)O)c(OCCOc3ccccc3N(CC(=O)O)CC(=O)O)cc21
InChIInChI=1S/C43H36Cl4N2O16/c1-19(50)63-39-25(44)12-23-35(37(39)46)42(3,4)36-24(13-26(45)40(38(36)47)64-20(2)51)43(23)22-14-30(28(11-21(22)41(60)65-43)49(17-33(56)57)18-34(58)59)62-10-9-61-29-8-6-5-7-27(29)48(15-31(52)53)16-32(54)55/h5-8,11-14H,9-10,15-18H2,1-4H3,(H,52,53)(H,54,55)(H,56,57)(H,58,59)
InChIKeyZXIKVTYHKQXRNI-UHFFFAOYSA-N
MW978.57 g/mol
LogP6.66
Rot. Bonds17

About 2-[N-(carboxymethyl)-2-[2-[2',7'-diacetyloxy-6-[bis(carboxymethyl)amino]-1',3',6',8'-tetrachloro-9',9'-dimethyl-1-oxospiro[2-benzofuran-3,10'-anthracene]-5-yl]oxyethoxy]anilino]acetic acid

2-[N-(carboxymethyl)-2-[2-[2',7'-diacetyloxy-6-[bis(carboxymethyl)amino]-1',3',6',8'-tetrachloro-9',9'-dimethyl-1-oxospiro[2-benzofuran-3,10'-anthracene]-5-yl]oxyethoxy]anilino]acetic acid (PubChem CID 121289363) has the molecular formula C43H36Cl4N2O16 and a molecular weight of 978.57 g/mol. Its IUPAC name is 2-[N-(carboxymethyl)-2-[2-[2',7'-diacetyloxy-6-[bis(carboxymethyl)amino]-1',3',6',8'-tetrachloro-9',9'-dimethyl-1-oxospiro[2-benzofuran-3,10'-anthracene]-5-yl]oxyethoxy]anilino]acetic acid.

Molecular Properties

Compound Name2-[N-(carboxymethyl)-2-[2-[2',7'-diacetyloxy-6-[bis(carboxymethyl)amino]-1',3',6',8'-tetrachloro-9',9'-dimethyl-1-oxospiro[2-benzofuran-3,10'-anthracene]-5-yl]oxyethoxy]anilino]acetic acid
PubChem CID121289363
Molecular FormulaC43H36Cl4N2O16
Molecular Weight978.57 g/mol
Exact Mass976.08
IUPAC Name2-[N-(carboxymethyl)-2-[2-[2',7'-diacetyloxy-6-[bis(carboxymethyl)amino]-1',3',6',8'-tetrachloro-9',9'-dimethyl-1-oxospiro[2-benzofuran-3,10'-anthracene]-5-yl]oxyethoxy]anilino]acetic acid
SMILESCC(=O)Oc1c(Cl)cc2c(c1Cl)C(C)(C)c1c(cc(Cl)c(OC(C)=O)c1Cl)C21OC(=O)c2cc(N(CC(=O)O)CC(=O)O)c(OCCOc3ccccc3N(CC(=O)O)CC(=O)O)cc21
InChIInChI=1S/C43H36Cl4N2O16/c1-19(50)63-39-25(44)12-23-35(37(39)46)42(3,4)36-24(13-26(45)40(38(36)47)64-20(2)51)43(23)22-14-30(28(11-21(22)41(60)65-43)49(17-33(56)57)18-34(58)59)62-10-9-61-29-8-6-5-7-27(29)48(15-31(52)53)16-32(54)55/h5-8,11-14H,9-10,15-18H2,1-4H3,(H,52,53)(H,54,55)(H,56,57)(H,58,59)
InChIKeyZXIKVTYHKQXRNI-UHFFFAOYSA-N
XLogP6.66
TPSA253.04 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds17
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500978.57
LogP ≤ 56.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 2-[N-(carboxymethyl)-2-[2-[2',7'-diacetyloxy-6-[bis(carboxymethyl)amino]-1',3',6',8'-tetrachloro-9',9'-dimethyl-1-oxospiro[2-benzofuran-3,10'-anthracene]-5-yl]oxyethoxy]anilino]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[N-(carboxymethyl)-2-[2-[2',7'-diacetyloxy-6-[bis(carboxymethyl)amino]-1',3',6',8'-tetrachloro-9',9'-dimethyl-1-oxospiro[2-benzofuran-3,10'-anthracene]-5-yl]oxyethoxy]anilino]acetic acid?
The IUPAC name of 2-[N-(carboxymethyl)-2-[2-[2',7'-diacetyloxy-6-[bis(carboxymethyl)amino]-1',3',6',8'-tetrachloro-9',9'-dimethyl-1-oxospiro[2-benzofuran-3,10'-anthracene]-5-yl]oxyethoxy]anilino]acetic acid (CID 121289363) is 2-[N-(carboxymethyl)-2-[2-[2',7'-diacetyloxy-6-[bis(carboxymethyl)amino]-1',3',6',8'-tetrachloro-9',9'-dimethyl-1-oxospiro[2-benzofuran-3,10'-anthracene]-5-yl]oxyethoxy]anilino]acetic acid.
What is the SMILES notation for 2-[N-(carboxymethyl)-2-[2-[2',7'-diacetyloxy-6-[bis(carboxymethyl)amino]-1',3',6',8'-tetrachloro-9',9'-dimethyl-1-oxospiro[2-benzofuran-3,10'-anthracene]-5-yl]oxyethoxy]anilino]acetic acid?
The canonical SMILES for 2-[N-(carboxymethyl)-2-[2-[2',7'-diacetyloxy-6-[bis(carboxymethyl)amino]-1',3',6',8'-tetrachloro-9',9'-dimethyl-1-oxospiro[2-benzofuran-3,10'-anthracene]-5-yl]oxyethoxy]anilino]acetic acid is CC(=O)Oc1c(Cl)cc2c(c1Cl)C(C)(C)c1c(cc(Cl)c(OC(C)=O)c1Cl)C21OC(=O)c2cc(N(CC(=O)O)CC(=O)O)c(OCCOc3ccccc3N(CC(=O)O)CC(=O)O)cc21.
What is the InChIKey of 2-[N-(carboxymethyl)-2-[2-[2',7'-diacetyloxy-6-[bis(carboxymethyl)amino]-1',3',6',8'-tetrachloro-9',9'-dimethyl-1-oxospiro[2-benzofuran-3,10'-anthracene]-5-yl]oxyethoxy]anilino]acetic acid?
The InChIKey is ZXIKVTYHKQXRNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H36Cl4N2O16/c1-19(50)63-39-25(44)12-23-35(37(39)46)42(3,4)36-24(13-26(45)40(38(36)47)64-20(2)51)43(23)22-14-30(28(11-21(22)41(60)65-43)49(17-33(56)57)18-34(58)59)62-10-9-61-29-8-6-5-7-27(29)48(15-31(52)53)16-32(54)55/h5-8,11-14H,9-10,15-18H2,1-4H3,(H,52,53)(H,54,55)(H,56,57)(H,58,59).
What are the key properties of 2-[N-(carboxymethyl)-2-[2-[2',7'-diacetyloxy-6-[bis(carboxymethyl)amino]-1',3',6',8'-tetrachloro-9',9'-dimethyl-1-oxospiro[2-benzofuran-3,10'-anthracene]-5-yl]oxyethoxy]anilino]acetic acid?
2-[N-(carboxymethyl)-2-[2-[2',7'-diacetyloxy-6-[bis(carboxymethyl)amino]-1',3',6',8'-tetrachloro-9',9'-dimethyl-1-oxospiro[2-benzofuran-3,10'-anthracene]-5-yl]oxyethoxy]anilino]acetic acid has a molecular weight of 978.57 g/mol, XLogP of 6.66, 17 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(carboxymethyl)-2-[2-[2',7'-diacetyloxy-6-[bis(carboxymethyl)amino]-1',3',6',8'-tetrachloro-9',9'-dimethyl-1-oxospiro[2-benzofuran-3,10'-anthracene]-5-yl]oxyethoxy]anilino]acetic acid is sourced from PubChem (CID 121289363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).