2-[[4-[3-[4-[(2-carboxyphenyl)methoxyamino]phenoxy]-2,2-dimethylpropoxy]phenyl]carbamoyl]-4-hydroxybenzoic acid

C33H32N2O9 — CID 20733203

IUPAC2-[[4-[3-[4-[(2-carboxyphenyl)methoxyamino]phenoxy]-2,2-dimethylpropoxy]phenyl]carbamoyl]-4-hydroxybenzoic acid
SMILESCC(C)(COc1ccc(NOCc2ccccc2C(=O)O)cc1)COc1ccc(NC(=O)c2cc(O)ccc2C(=O)O)cc1
InChIInChI=1S/C33H32N2O9/c1-33(2,20-43-26-14-9-23(10-15-26)35-44-18-21-5-3-4-6-27(21)31(38)39)19-42-25-12-7-22(8-13-25)34-30(37)29-17-24(36)11-16-28(29)32(40)41/h3-17,35-36H,18-20H2,1-2H3,(H,34,37)(H,38,39)(H,40,41)
InChIKeySBZIGFMTGPNMKR-UHFFFAOYSA-N
MW600.62 g/mol
LogP6.07
Rot. Bonds14

About 2-[[4-[3-[4-[(2-carboxyphenyl)methoxyamino]phenoxy]-2,2-dimethylpropoxy]phenyl]carbamoyl]-4-hydroxybenzoic acid

2-[[4-[3-[4-[(2-carboxyphenyl)methoxyamino]phenoxy]-2,2-dimethylpropoxy]phenyl]carbamoyl]-4-hydroxybenzoic acid (PubChem CID 20733203) has the molecular formula C33H32N2O9 and a molecular weight of 600.62 g/mol. Its IUPAC name is 2-[[4-[3-[4-[(2-carboxyphenyl)methoxyamino]phenoxy]-2,2-dimethylpropoxy]phenyl]carbamoyl]-4-hydroxybenzoic acid.

Molecular Properties

Compound Name2-[[4-[3-[4-[(2-carboxyphenyl)methoxyamino]phenoxy]-2,2-dimethylpropoxy]phenyl]carbamoyl]-4-hydroxybenzoic acid
PubChem CID20733203
Molecular FormulaC33H32N2O9
Molecular Weight600.62 g/mol
Exact Mass600.21
IUPAC Name2-[[4-[3-[4-[(2-carboxyphenyl)methoxyamino]phenoxy]-2,2-dimethylpropoxy]phenyl]carbamoyl]-4-hydroxybenzoic acid
SMILESCC(C)(COc1ccc(NOCc2ccccc2C(=O)O)cc1)COc1ccc(NC(=O)c2cc(O)ccc2C(=O)O)cc1
InChIInChI=1S/C33H32N2O9/c1-33(2,20-43-26-14-9-23(10-15-26)35-44-18-21-5-3-4-6-27(21)31(38)39)19-42-25-12-7-22(8-13-25)34-30(37)29-17-24(36)11-16-28(29)32(40)41/h3-17,35-36H,18-20H2,1-2H3,(H,34,37)(H,38,39)(H,40,41)
InChIKeySBZIGFMTGPNMKR-UHFFFAOYSA-N
XLogP6.07
TPSA163.65 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.62
LogP ≤ 56.07
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-[3-[4-[(2-carboxyphenyl)methoxyamino]phenoxy]-2,2-dimethylpropoxy]phenyl]carbamoyl]-4-hydroxybenzoic acid?
The IUPAC name of 2-[[4-[3-[4-[(2-carboxyphenyl)methoxyamino]phenoxy]-2,2-dimethylpropoxy]phenyl]carbamoyl]-4-hydroxybenzoic acid (CID 20733203) is 2-[[4-[3-[4-[(2-carboxyphenyl)methoxyamino]phenoxy]-2,2-dimethylpropoxy]phenyl]carbamoyl]-4-hydroxybenzoic acid.
What is the SMILES notation for 2-[[4-[3-[4-[(2-carboxyphenyl)methoxyamino]phenoxy]-2,2-dimethylpropoxy]phenyl]carbamoyl]-4-hydroxybenzoic acid?
The canonical SMILES for 2-[[4-[3-[4-[(2-carboxyphenyl)methoxyamino]phenoxy]-2,2-dimethylpropoxy]phenyl]carbamoyl]-4-hydroxybenzoic acid is CC(C)(COc1ccc(NOCc2ccccc2C(=O)O)cc1)COc1ccc(NC(=O)c2cc(O)ccc2C(=O)O)cc1.
What is the InChIKey of 2-[[4-[3-[4-[(2-carboxyphenyl)methoxyamino]phenoxy]-2,2-dimethylpropoxy]phenyl]carbamoyl]-4-hydroxybenzoic acid?
The InChIKey is SBZIGFMTGPNMKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N2O9/c1-33(2,20-43-26-14-9-23(10-15-26)35-44-18-21-5-3-4-6-27(21)31(38)39)19-42-25-12-7-22(8-13-25)34-30(37)29-17-24(36)11-16-28(29)32(40)41/h3-17,35-36H,18-20H2,1-2H3,(H,34,37)(H,38,39)(H,40,41).
What are the key properties of 2-[[4-[3-[4-[(2-carboxyphenyl)methoxyamino]phenoxy]-2,2-dimethylpropoxy]phenyl]carbamoyl]-4-hydroxybenzoic acid?
2-[[4-[3-[4-[(2-carboxyphenyl)methoxyamino]phenoxy]-2,2-dimethylpropoxy]phenyl]carbamoyl]-4-hydroxybenzoic acid has a molecular weight of 600.62 g/mol, XLogP of 6.07, 14 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[3-[4-[(2-carboxyphenyl)methoxyamino]phenoxy]-2,2-dimethylpropoxy]phenyl]carbamoyl]-4-hydroxybenzoic acid is sourced from PubChem (CID 20733203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).