5-[2-[4-[(E)-3-[2-[(E)-2-carboxyethenyl]phenyl]prop-2-enyl]-2-methoxyphenoxy]ethylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

C42H34N2O9S — CID 71451558

IUPAC5-[2-[4-[(E)-3-[2-[(E)-2-carboxyethenyl]phenyl]prop-2-enyl]-2-methoxyphenoxy]ethylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
SMILESCOc1cc(C/C=C/c2ccccc2/C=C/C(=O)O)ccc1OCCNC(=S)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1
InChIInChI=1S/C42H34N2O9S/c1-51-38-21-25(5-4-8-26-6-2-3-7-27(26)10-18-39(47)48)9-17-35(38)52-20-19-43-42(54)44-28-11-14-31(34(22-28)41(49)50)40-32-15-12-29(45)23-36(32)53-37-24-30(46)13-16-33(37)40/h2-4,6-18,21-24,45H,5,19-20H2,1H3,(H,47,48)(H,49,50)(H2,43,44,54)/b8-4+,18-10+
InChIKeyLNOUZABFZTXHEX-HGBXGJOCSA-N
MW742.81 g/mol
LogP7.70
Rot. Bonds13

About 5-[2-[4-[(E)-3-[2-[(E)-2-carboxyethenyl]phenyl]prop-2-enyl]-2-methoxyphenoxy]ethylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

5-[2-[4-[(E)-3-[2-[(E)-2-carboxyethenyl]phenyl]prop-2-enyl]-2-methoxyphenoxy]ethylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (PubChem CID 71451558) has the molecular formula C42H34N2O9S and a molecular weight of 742.81 g/mol. Its IUPAC name is 5-[2-[4-[(E)-3-[2-[(E)-2-carboxyethenyl]phenyl]prop-2-enyl]-2-methoxyphenoxy]ethylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.

Molecular Properties

Compound Name5-[2-[4-[(E)-3-[2-[(E)-2-carboxyethenyl]phenyl]prop-2-enyl]-2-methoxyphenoxy]ethylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
PubChem CID71451558
Molecular FormulaC42H34N2O9S
Molecular Weight742.81 g/mol
Exact Mass742.20
IUPAC Name5-[2-[4-[(E)-3-[2-[(E)-2-carboxyethenyl]phenyl]prop-2-enyl]-2-methoxyphenoxy]ethylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
SMILESCOc1cc(C/C=C/c2ccccc2/C=C/C(=O)O)ccc1OCCNC(=S)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1
InChIInChI=1S/C42H34N2O9S/c1-51-38-21-25(5-4-8-26-6-2-3-7-27(26)10-18-39(47)48)9-17-35(38)52-20-19-43-42(54)44-28-11-14-31(34(22-28)41(49)50)40-32-15-12-29(45)23-36(32)53-37-24-30(46)13-16-33(37)40/h2-4,6-18,21-24,45H,5,19-20H2,1H3,(H,47,48)(H,49,50)(H2,43,44,54)/b8-4+,18-10+
InChIKeyLNOUZABFZTXHEX-HGBXGJOCSA-N
XLogP7.70
TPSA167.56 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.81
LogP ≤ 57.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-[(E)-3-[2-[(E)-2-carboxyethenyl]phenyl]prop-2-enyl]-2-methoxyphenoxy]ethylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The IUPAC name of 5-[2-[4-[(E)-3-[2-[(E)-2-carboxyethenyl]phenyl]prop-2-enyl]-2-methoxyphenoxy]ethylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (CID 71451558) is 5-[2-[4-[(E)-3-[2-[(E)-2-carboxyethenyl]phenyl]prop-2-enyl]-2-methoxyphenoxy]ethylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.
What is the SMILES notation for 5-[2-[4-[(E)-3-[2-[(E)-2-carboxyethenyl]phenyl]prop-2-enyl]-2-methoxyphenoxy]ethylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The canonical SMILES for 5-[2-[4-[(E)-3-[2-[(E)-2-carboxyethenyl]phenyl]prop-2-enyl]-2-methoxyphenoxy]ethylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is COc1cc(C/C=C/c2ccccc2/C=C/C(=O)O)ccc1OCCNC(=S)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1.
What is the InChIKey of 5-[2-[4-[(E)-3-[2-[(E)-2-carboxyethenyl]phenyl]prop-2-enyl]-2-methoxyphenoxy]ethylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The InChIKey is LNOUZABFZTXHEX-HGBXGJOCSA-N. The full InChI is InChI=1S/C42H34N2O9S/c1-51-38-21-25(5-4-8-26-6-2-3-7-27(26)10-18-39(47)48)9-17-35(38)52-20-19-43-42(54)44-28-11-14-31(34(22-28)41(49)50)40-32-15-12-29(45)23-36(32)53-37-24-30(46)13-16-33(37)40/h2-4,6-18,21-24,45H,5,19-20H2,1H3,(H,47,48)(H,49,50)(H2,43,44,54)/b8-4+,18-10+.
What are the key properties of 5-[2-[4-[(E)-3-[2-[(E)-2-carboxyethenyl]phenyl]prop-2-enyl]-2-methoxyphenoxy]ethylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
5-[2-[4-[(E)-3-[2-[(E)-2-carboxyethenyl]phenyl]prop-2-enyl]-2-methoxyphenoxy]ethylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid has a molecular weight of 742.81 g/mol, XLogP of 7.70, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-[(E)-3-[2-[(E)-2-carboxyethenyl]phenyl]prop-2-enyl]-2-methoxyphenoxy]ethylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is sourced from PubChem (CID 71451558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).