4-[[1-[2-[2-[2-[(7-hydroxy-2-oxo-3-phenylsulfanylcarbonylchromen-5-yl)methoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

C47H38N4O13S — CID 46913791

IUPAC4-[[1-[2-[2-[2-[(7-hydroxy-2-oxo-3-phenylsulfanylcarbonylchromen-5-yl)methoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
SMILESO=C(NCc1cn(CCOCCOCCOCc2cc(O)cc3oc(=O)c(C(=O)Sc4ccccc4)cc23)nn1)c1ccc(C(=O)O)c(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c1
InChIInChI=1S/C47H38N4O13S/c52-30-7-10-35-40(20-30)63-41-21-31(53)8-11-36(41)43(35)38-19-27(6-9-34(38)45(56)57)44(55)48-24-29-25-51(50-49-29)12-13-60-14-15-61-16-17-62-26-28-18-32(54)22-42-37(28)23-39(46(58)64-42)47(59)65-33-4-2-1-3-5-33/h1-11,18-23,25,52,54H,12-17,24,26H2,(H,48,55)(H,56,57)
InChIKeyKLDNIKZIKPRFLY-UHFFFAOYSA-N
MW898.90 g/mol
LogP6.48
Rot. Bonds18

About 4-[[1-[2-[2-[2-[(7-hydroxy-2-oxo-3-phenylsulfanylcarbonylchromen-5-yl)methoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

4-[[1-[2-[2-[2-[(7-hydroxy-2-oxo-3-phenylsulfanylcarbonylchromen-5-yl)methoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (PubChem CID 46913791) has the molecular formula C47H38N4O13S and a molecular weight of 898.90 g/mol. Its IUPAC name is 4-[[1-[2-[2-[2-[(7-hydroxy-2-oxo-3-phenylsulfanylcarbonylchromen-5-yl)methoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.

Molecular Properties

Compound Name4-[[1-[2-[2-[2-[(7-hydroxy-2-oxo-3-phenylsulfanylcarbonylchromen-5-yl)methoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
PubChem CID46913791
Molecular FormulaC47H38N4O13S
Molecular Weight898.90 g/mol
Exact Mass898.22
IUPAC Name4-[[1-[2-[2-[2-[(7-hydroxy-2-oxo-3-phenylsulfanylcarbonylchromen-5-yl)methoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
SMILESO=C(NCc1cn(CCOCCOCCOCc2cc(O)cc3oc(=O)c(C(=O)Sc4ccccc4)cc23)nn1)c1ccc(C(=O)O)c(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c1
InChIInChI=1S/C47H38N4O13S/c52-30-7-10-35-40(20-30)63-41-21-31(53)8-11-36(41)43(35)38-19-27(6-9-34(38)45(56)57)44(55)48-24-29-25-51(50-49-29)12-13-60-14-15-61-16-17-62-26-28-18-32(54)22-42-37(28)23-39(46(58)64-42)47(59)65-33-4-2-1-3-5-33/h1-11,18-23,25,52,54H,12-17,24,26H2,(H,48,55)(H,56,57)
InChIKeyKLDNIKZIKPRFLY-UHFFFAOYSA-N
XLogP6.48
TPSA242.75 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds18
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500898.90
LogP ≤ 56.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-[2-[2-[2-[(7-hydroxy-2-oxo-3-phenylsulfanylcarbonylchromen-5-yl)methoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The IUPAC name of 4-[[1-[2-[2-[2-[(7-hydroxy-2-oxo-3-phenylsulfanylcarbonylchromen-5-yl)methoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (CID 46913791) is 4-[[1-[2-[2-[2-[(7-hydroxy-2-oxo-3-phenylsulfanylcarbonylchromen-5-yl)methoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.
What is the SMILES notation for 4-[[1-[2-[2-[2-[(7-hydroxy-2-oxo-3-phenylsulfanylcarbonylchromen-5-yl)methoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The canonical SMILES for 4-[[1-[2-[2-[2-[(7-hydroxy-2-oxo-3-phenylsulfanylcarbonylchromen-5-yl)methoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is O=C(NCc1cn(CCOCCOCCOCc2cc(O)cc3oc(=O)c(C(=O)Sc4ccccc4)cc23)nn1)c1ccc(C(=O)O)c(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c1.
What is the InChIKey of 4-[[1-[2-[2-[2-[(7-hydroxy-2-oxo-3-phenylsulfanylcarbonylchromen-5-yl)methoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The InChIKey is KLDNIKZIKPRFLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H38N4O13S/c52-30-7-10-35-40(20-30)63-41-21-31(53)8-11-36(41)43(35)38-19-27(6-9-34(38)45(56)57)44(55)48-24-29-25-51(50-49-29)12-13-60-14-15-61-16-17-62-26-28-18-32(54)22-42-37(28)23-39(46(58)64-42)47(59)65-33-4-2-1-3-5-33/h1-11,18-23,25,52,54H,12-17,24,26H2,(H,48,55)(H,56,57).
What are the key properties of 4-[[1-[2-[2-[2-[(7-hydroxy-2-oxo-3-phenylsulfanylcarbonylchromen-5-yl)methoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
4-[[1-[2-[2-[2-[(7-hydroxy-2-oxo-3-phenylsulfanylcarbonylchromen-5-yl)methoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid has a molecular weight of 898.90 g/mol, XLogP of 6.48, 18 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[2-[2-[2-[(7-hydroxy-2-oxo-3-phenylsulfanylcarbonylchromen-5-yl)methoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is sourced from PubChem (CID 46913791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).