(2E)-2-[3,3-bis[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enoxyimino]propanoic acid

C38H31N3O5 — CID 10841413

IUPAC(2E)-2-[3,3-bis[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enoxyimino]propanoic acid
SMILESC/C(=N\OCC=C(c1ccc(OCc2ccc3ccccc3n2)cc1)c1ccc(OCc2ccc3ccccc3n2)cc1)C(=O)O
InChIInChI=1S/C38H31N3O5/c1-26(38(42)43)41-46-23-22-35(27-12-18-33(19-13-27)44-24-31-16-10-29-6-2-4-8-36(29)39-31)28-14-20-34(21-15-28)45-25-32-17-11-30-7-3-5-9-37(30)40-32/h2-22H,23-25H2,1H3,(H,42,43)/b41-26+
InChIKeyKWOGHHDRJGNDQZ-MMFILIDRSA-N
MW609.68 g/mol
LogP7.85
Rot. Bonds12

About (2E)-2-[3,3-bis[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enoxyimino]propanoic acid

(2E)-2-[3,3-bis[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enoxyimino]propanoic acid (PubChem CID 10841413) has the molecular formula C38H31N3O5 and a molecular weight of 609.68 g/mol. Its IUPAC name is (2E)-2-[3,3-bis[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enoxyimino]propanoic acid.

Molecular Properties

Compound Name(2E)-2-[3,3-bis[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enoxyimino]propanoic acid
PubChem CID10841413
Molecular FormulaC38H31N3O5
Molecular Weight609.68 g/mol
Exact Mass609.23
IUPAC Name(2E)-2-[3,3-bis[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enoxyimino]propanoic acid
SMILESC/C(=N\OCC=C(c1ccc(OCc2ccc3ccccc3n2)cc1)c1ccc(OCc2ccc3ccccc3n2)cc1)C(=O)O
InChIInChI=1S/C38H31N3O5/c1-26(38(42)43)41-46-23-22-35(27-12-18-33(19-13-27)44-24-31-16-10-29-6-2-4-8-36(29)39-31)28-14-20-34(21-15-28)45-25-32-17-11-30-7-3-5-9-37(30)40-32/h2-22H,23-25H2,1H3,(H,42,43)/b41-26+
InChIKeyKWOGHHDRJGNDQZ-MMFILIDRSA-N
XLogP7.85
TPSA103.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.68
LogP ≤ 57.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Related Compounds

Veliflapon
CID 123723
alpha-Pentyl-3-(2-quinolinylmethoxy)benzenemethanol
CID 5059
L 674573
CID 124437
A-93178
CID 101018054
Abt-080
CID 9850972
1-[4-(Quinolin-2-ylmethoxy)phenyl]hexan-1-ol
CID 9797817
S(alpha)-methyl-6-(2-quinolinylmethoxy)-2-naphthaleneacetic acid
CID 129863
4-(2-((7-(Quinolin-2-ylmethoxy)naphthalen-2-yl)methoxy)ethyl)benzoic acid
CID 9804436
4-[3-(Quinolin-2-ylmethoxy)-phenoxy]-butyric acid ethyl ester
CID 9820486
2-{Cyclohexyl-[4-(quinolin-2-ylmethoxy)-phenyl]-methoxyimino}-propionic acid
CID 9867465
(2E)-2-[(S)-cyclohexyl-[4-(quinolin-2-ylmethoxy)phenyl]methoxy]iminopropanoic acid
CID 9867467
4-[3-(Quinolin-2-ylmethoxy)-phenoxy]-butyric acid
CID 9927762

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[3,3-bis[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enoxyimino]propanoic acid?
The IUPAC name of (2E)-2-[3,3-bis[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enoxyimino]propanoic acid (CID 10841413) is (2E)-2-[3,3-bis[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enoxyimino]propanoic acid.
What is the SMILES notation for (2E)-2-[3,3-bis[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enoxyimino]propanoic acid?
The canonical SMILES for (2E)-2-[3,3-bis[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enoxyimino]propanoic acid is C/C(=N\OCC=C(c1ccc(OCc2ccc3ccccc3n2)cc1)c1ccc(OCc2ccc3ccccc3n2)cc1)C(=O)O.
What is the InChIKey of (2E)-2-[3,3-bis[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enoxyimino]propanoic acid?
The InChIKey is KWOGHHDRJGNDQZ-MMFILIDRSA-N. The full InChI is InChI=1S/C38H31N3O5/c1-26(38(42)43)41-46-23-22-35(27-12-18-33(19-13-27)44-24-31-16-10-29-6-2-4-8-36(29)39-31)28-14-20-34(21-15-28)45-25-32-17-11-30-7-3-5-9-37(30)40-32/h2-22H,23-25H2,1H3,(H,42,43)/b41-26+.
What are the key properties of (2E)-2-[3,3-bis[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enoxyimino]propanoic acid?
(2E)-2-[3,3-bis[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enoxyimino]propanoic acid has a molecular weight of 609.68 g/mol, XLogP of 7.85, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[3,3-bis[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enoxyimino]propanoic acid is sourced from PubChem (CID 10841413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).