2-[4-[2-(2-carbazol-9-ylethoxyimino)-2-phenylethyl]-2-methylphenoxy]butanoic acid

C33H32N2O4 — CID 173144445

IUPAC2-[4-[2-(2-carbazol-9-ylethoxyimino)-2-phenylethyl]-2-methylphenoxy]butanoic acid
SMILESCCC(Oc1ccc(CC(=NOCCn2c3ccccc3c3ccccc32)c2ccccc2)cc1C)C(=O)O
InChIInChI=1S/C33H32N2O4/c1-3-31(33(36)37)39-32-18-17-24(21-23(32)2)22-28(25-11-5-4-6-12-25)34-38-20-19-35-29-15-9-7-13-26(29)27-14-8-10-16-30(27)35/h4-18,21,31H,3,19-20,22H2,1-2H3,(H,36,37)
InChIKeyKHKRVDHXPFJTJZ-UHFFFAOYSA-N
MW520.63 g/mol
LogP7.01
Rot. Bonds11

About 2-[4-[2-(2-carbazol-9-ylethoxyimino)-2-phenylethyl]-2-methylphenoxy]butanoic acid

2-[4-[2-(2-carbazol-9-ylethoxyimino)-2-phenylethyl]-2-methylphenoxy]butanoic acid (PubChem CID 173144445) has the molecular formula C33H32N2O4 and a molecular weight of 520.63 g/mol. Its IUPAC name is 2-[4-[2-(2-carbazol-9-ylethoxyimino)-2-phenylethyl]-2-methylphenoxy]butanoic acid.

Molecular Properties

Compound Name2-[4-[2-(2-carbazol-9-ylethoxyimino)-2-phenylethyl]-2-methylphenoxy]butanoic acid
PubChem CID173144445
Molecular FormulaC33H32N2O4
Molecular Weight520.63 g/mol
Exact Mass520.24
IUPAC Name2-[4-[2-(2-carbazol-9-ylethoxyimino)-2-phenylethyl]-2-methylphenoxy]butanoic acid
SMILESCCC(Oc1ccc(CC(=NOCCn2c3ccccc3c3ccccc32)c2ccccc2)cc1C)C(=O)O
InChIInChI=1S/C33H32N2O4/c1-3-31(33(36)37)39-32-18-17-24(21-23(32)2)22-28(25-11-5-4-6-12-25)34-38-20-19-35-29-15-9-7-13-26(29)27-14-8-10-16-30(27)35/h4-18,21,31H,3,19-20,22H2,1-2H3,(H,36,37)
InChIKeyKHKRVDHXPFJTJZ-UHFFFAOYSA-N
XLogP7.01
TPSA73.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.63
LogP ≤ 57.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(2-carbazol-9-ylethoxyimino)-2-phenylethyl]-2-methylphenoxy]butanoic acid?
The IUPAC name of 2-[4-[2-(2-carbazol-9-ylethoxyimino)-2-phenylethyl]-2-methylphenoxy]butanoic acid (CID 173144445) is 2-[4-[2-(2-carbazol-9-ylethoxyimino)-2-phenylethyl]-2-methylphenoxy]butanoic acid.
What is the SMILES notation for 2-[4-[2-(2-carbazol-9-ylethoxyimino)-2-phenylethyl]-2-methylphenoxy]butanoic acid?
The canonical SMILES for 2-[4-[2-(2-carbazol-9-ylethoxyimino)-2-phenylethyl]-2-methylphenoxy]butanoic acid is CCC(Oc1ccc(CC(=NOCCn2c3ccccc3c3ccccc32)c2ccccc2)cc1C)C(=O)O.
What is the InChIKey of 2-[4-[2-(2-carbazol-9-ylethoxyimino)-2-phenylethyl]-2-methylphenoxy]butanoic acid?
The InChIKey is KHKRVDHXPFJTJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N2O4/c1-3-31(33(36)37)39-32-18-17-24(21-23(32)2)22-28(25-11-5-4-6-12-25)34-38-20-19-35-29-15-9-7-13-26(29)27-14-8-10-16-30(27)35/h4-18,21,31H,3,19-20,22H2,1-2H3,(H,36,37).
What are the key properties of 2-[4-[2-(2-carbazol-9-ylethoxyimino)-2-phenylethyl]-2-methylphenoxy]butanoic acid?
2-[4-[2-(2-carbazol-9-ylethoxyimino)-2-phenylethyl]-2-methylphenoxy]butanoic acid has a molecular weight of 520.63 g/mol, XLogP of 7.01, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(2-carbazol-9-ylethoxyimino)-2-phenylethyl]-2-methylphenoxy]butanoic acid is sourced from PubChem (CID 173144445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).