3-[[2-[(3-hydroxyphenyl)methylideneamino]phenyl]carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid

C23H26N2O4 — CID 17129632

IUPAC3-[[2-[(3-hydroxyphenyl)methylideneamino]phenyl]carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid
SMILESCC1(C(=O)O)CCC(C(=O)Nc2ccccc2/N=C/c2cccc(O)c2)C1(C)C
InChIInChI=1S/C23H26N2O4/c1-22(2)17(11-12-23(22,3)21(28)29)20(27)25-19-10-5-4-9-18(19)24-14-15-7-6-8-16(26)13-15/h4-10,13-14,17,26H,11-12H2,1-3H3,(H,25,27)(H,28,29)/b24-14+
InChIKeyXQZPZYASZKHTSA-ZVHZXABRSA-N
MW394.47 g/mol
LogP4.61
Rot. Bonds5

About 3-[[2-[(3-hydroxyphenyl)methylideneamino]phenyl]carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid

3-[[2-[(3-hydroxyphenyl)methylideneamino]phenyl]carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid (PubChem CID 17129632) has the molecular formula C23H26N2O4 and a molecular weight of 394.47 g/mol. Its IUPAC name is 3-[[2-[(3-hydroxyphenyl)methylideneamino]phenyl]carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name3-[[2-[(3-hydroxyphenyl)methylideneamino]phenyl]carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid
PubChem CID17129632
Molecular FormulaC23H26N2O4
Molecular Weight394.47 g/mol
Exact Mass394.19
IUPAC Name3-[[2-[(3-hydroxyphenyl)methylideneamino]phenyl]carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid
SMILESCC1(C(=O)O)CCC(C(=O)Nc2ccccc2/N=C/c2cccc(O)c2)C1(C)C
InChIInChI=1S/C23H26N2O4/c1-22(2)17(11-12-23(22,3)21(28)29)20(27)25-19-10-5-4-9-18(19)24-14-15-7-6-8-16(26)13-15/h4-10,13-14,17,26H,11-12H2,1-3H3,(H,25,27)(H,28,29)/b24-14+
InChIKeyXQZPZYASZKHTSA-ZVHZXABRSA-N
XLogP4.61
TPSA98.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 54.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(3-hydroxyphenyl)methylideneamino]phenyl]carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid?
The IUPAC name of 3-[[2-[(3-hydroxyphenyl)methylideneamino]phenyl]carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid (CID 17129632) is 3-[[2-[(3-hydroxyphenyl)methylideneamino]phenyl]carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid.
What is the SMILES notation for 3-[[2-[(3-hydroxyphenyl)methylideneamino]phenyl]carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid?
The canonical SMILES for 3-[[2-[(3-hydroxyphenyl)methylideneamino]phenyl]carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid is CC1(C(=O)O)CCC(C(=O)Nc2ccccc2/N=C/c2cccc(O)c2)C1(C)C.
What is the InChIKey of 3-[[2-[(3-hydroxyphenyl)methylideneamino]phenyl]carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid?
The InChIKey is XQZPZYASZKHTSA-ZVHZXABRSA-N. The full InChI is InChI=1S/C23H26N2O4/c1-22(2)17(11-12-23(22,3)21(28)29)20(27)25-19-10-5-4-9-18(19)24-14-15-7-6-8-16(26)13-15/h4-10,13-14,17,26H,11-12H2,1-3H3,(H,25,27)(H,28,29)/b24-14+.
What are the key properties of 3-[[2-[(3-hydroxyphenyl)methylideneamino]phenyl]carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid?
3-[[2-[(3-hydroxyphenyl)methylideneamino]phenyl]carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid has a molecular weight of 394.47 g/mol, XLogP of 4.61, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(3-hydroxyphenyl)methylideneamino]phenyl]carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid is sourced from PubChem (CID 17129632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).