2-[[4-[4-[2-[4-[4-[(2-carboxyphenyl)methoxyamino]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]carbamoyl]-4-hydroxybenzoic acid

C43H36N2O9 — CID 20733241

IUPAC2-[[4-[4-[2-[4-[4-[(2-carboxyphenyl)methoxyamino]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]carbamoyl]-4-hydroxybenzoic acid
SMILESCC(C)(c1ccc(Oc2ccc(NOCc3ccccc3C(=O)O)cc2)cc1)c1ccc(Oc2ccc(NC(=O)c3cc(O)ccc3C(=O)O)cc2)cc1
InChIInChI=1S/C43H36N2O9/c1-43(2,29-9-18-34(19-10-29)54-36-22-13-31(14-23-36)45-52-26-27-5-3-4-6-37(27)41(48)49)28-7-16-33(17-8-28)53-35-20-11-30(12-21-35)44-40(47)39-25-32(46)15-24-38(39)42(50)51/h3-25,45-46H,26H2,1-2H3,(H,44,47)(H,48,49)(H,50,51)
InChIKeyIJDWJFKNYVXTDK-UHFFFAOYSA-N
MW724.77 g/mol
LogP9.50
Rot. Bonds14

About 2-[[4-[4-[2-[4-[4-[(2-carboxyphenyl)methoxyamino]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]carbamoyl]-4-hydroxybenzoic acid

2-[[4-[4-[2-[4-[4-[(2-carboxyphenyl)methoxyamino]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]carbamoyl]-4-hydroxybenzoic acid (PubChem CID 20733241) has the molecular formula C43H36N2O9 and a molecular weight of 724.77 g/mol. Its IUPAC name is 2-[[4-[4-[2-[4-[4-[(2-carboxyphenyl)methoxyamino]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]carbamoyl]-4-hydroxybenzoic acid.

Molecular Properties

Compound Name2-[[4-[4-[2-[4-[4-[(2-carboxyphenyl)methoxyamino]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]carbamoyl]-4-hydroxybenzoic acid
PubChem CID20733241
Molecular FormulaC43H36N2O9
Molecular Weight724.77 g/mol
Exact Mass724.24
IUPAC Name2-[[4-[4-[2-[4-[4-[(2-carboxyphenyl)methoxyamino]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]carbamoyl]-4-hydroxybenzoic acid
SMILESCC(C)(c1ccc(Oc2ccc(NOCc3ccccc3C(=O)O)cc2)cc1)c1ccc(Oc2ccc(NC(=O)c3cc(O)ccc3C(=O)O)cc2)cc1
InChIInChI=1S/C43H36N2O9/c1-43(2,29-9-18-34(19-10-29)54-36-22-13-31(14-23-36)45-52-26-27-5-3-4-6-37(27)41(48)49)28-7-16-33(17-8-28)53-35-20-11-30(12-21-35)44-40(47)39-25-32(46)15-24-38(39)42(50)51/h3-25,45-46H,26H2,1-2H3,(H,44,47)(H,48,49)(H,50,51)
InChIKeyIJDWJFKNYVXTDK-UHFFFAOYSA-N
XLogP9.50
TPSA163.65 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.77
LogP ≤ 59.50
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-[2-[4-[4-[(2-carboxyphenyl)methoxyamino]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]carbamoyl]-4-hydroxybenzoic acid?
The IUPAC name of 2-[[4-[4-[2-[4-[4-[(2-carboxyphenyl)methoxyamino]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]carbamoyl]-4-hydroxybenzoic acid (CID 20733241) is 2-[[4-[4-[2-[4-[4-[(2-carboxyphenyl)methoxyamino]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]carbamoyl]-4-hydroxybenzoic acid.
What is the SMILES notation for 2-[[4-[4-[2-[4-[4-[(2-carboxyphenyl)methoxyamino]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]carbamoyl]-4-hydroxybenzoic acid?
The canonical SMILES for 2-[[4-[4-[2-[4-[4-[(2-carboxyphenyl)methoxyamino]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]carbamoyl]-4-hydroxybenzoic acid is CC(C)(c1ccc(Oc2ccc(NOCc3ccccc3C(=O)O)cc2)cc1)c1ccc(Oc2ccc(NC(=O)c3cc(O)ccc3C(=O)O)cc2)cc1.
What is the InChIKey of 2-[[4-[4-[2-[4-[4-[(2-carboxyphenyl)methoxyamino]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]carbamoyl]-4-hydroxybenzoic acid?
The InChIKey is IJDWJFKNYVXTDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H36N2O9/c1-43(2,29-9-18-34(19-10-29)54-36-22-13-31(14-23-36)45-52-26-27-5-3-4-6-37(27)41(48)49)28-7-16-33(17-8-28)53-35-20-11-30(12-21-35)44-40(47)39-25-32(46)15-24-38(39)42(50)51/h3-25,45-46H,26H2,1-2H3,(H,44,47)(H,48,49)(H,50,51).
What are the key properties of 2-[[4-[4-[2-[4-[4-[(2-carboxyphenyl)methoxyamino]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]carbamoyl]-4-hydroxybenzoic acid?
2-[[4-[4-[2-[4-[4-[(2-carboxyphenyl)methoxyamino]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]carbamoyl]-4-hydroxybenzoic acid has a molecular weight of 724.77 g/mol, XLogP of 9.50, 14 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-[2-[4-[4-[(2-carboxyphenyl)methoxyamino]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]carbamoyl]-4-hydroxybenzoic acid is sourced from PubChem (CID 20733241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).