3-[(2Z)-2-(3-phenoxyphenyl)-2-propoxyiminoethoxy]benzoic acid

C24H23NO5 — CID 87813061

IUPAC3-[(2Z)-2-(3-phenoxyphenyl)-2-propoxyiminoethoxy]benzoic acid
SMILESCCCO/N=C(\COc1cccc(C(=O)O)c1)c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C24H23NO5/c1-2-14-29-25-23(17-28-21-12-7-9-19(16-21)24(26)27)18-8-6-13-22(15-18)30-20-10-4-3-5-11-20/h3-13,15-16H,2,14,17H2,1H3,(H,26,27)/b25-23+
InChIKeyQYHHQXWHFPYGIV-WJTDDFOZSA-N
MW405.45 g/mol
LogP5.39
Rot. Bonds10

About 3-[(2Z)-2-(3-phenoxyphenyl)-2-propoxyiminoethoxy]benzoic acid

3-[(2Z)-2-(3-phenoxyphenyl)-2-propoxyiminoethoxy]benzoic acid (PubChem CID 87813061) has the molecular formula C24H23NO5 and a molecular weight of 405.45 g/mol. Its IUPAC name is 3-[(2Z)-2-(3-phenoxyphenyl)-2-propoxyiminoethoxy]benzoic acid.

Molecular Properties

Compound Name3-[(2Z)-2-(3-phenoxyphenyl)-2-propoxyiminoethoxy]benzoic acid
PubChem CID87813061
Molecular FormulaC24H23NO5
Molecular Weight405.45 g/mol
Exact Mass405.16
IUPAC Name3-[(2Z)-2-(3-phenoxyphenyl)-2-propoxyiminoethoxy]benzoic acid
SMILESCCCO/N=C(\COc1cccc(C(=O)O)c1)c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C24H23NO5/c1-2-14-29-25-23(17-28-21-12-7-9-19(16-21)24(26)27)18-8-6-13-22(15-18)30-20-10-4-3-5-11-20/h3-13,15-16H,2,14,17H2,1H3,(H,26,27)/b25-23+
InChIKeyQYHHQXWHFPYGIV-WJTDDFOZSA-N
XLogP5.39
TPSA77.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.45
LogP ≤ 55.39
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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Related Compounds

2-[2-[(2Z)-2-[3-(4-methoxyphenoxy)phenyl]-2-propoxyiminoethoxy]phenyl]acetic acid
CID 87817381
sodium 2-[3-[(2Z)-2-(3-phenoxyphenyl)-2-propoxyiminoethoxy]-5-propan-2-yloxyphenyl]acetate
CID 142688168
3-[(2E)-2-butoxyimino-2-(3-phenyl-1,2-oxazol-5-yl)ethoxy]benzoic acid
CID 87813004
3-[(2Z)-2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-2-propoxyiminoethoxy]benzoic acid
CID 89358711
3-(4-ethylsulfonylphenoxy)benzoic acid
CID 61395541
2-[6-[[4-(2-phenyl-2-propoxyiminoethoxy)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 141440211
2-ethoxy-3-[3-[2-ethoxyimino-2-(4-phenoxyphenyl)ethoxy]phenyl]propanoic acid
CID 73005049
2-(3-butoxyphenoxy)-1-phenylethanone
CID 15692245
3-(2-amino-2-oxoethoxy)benzoic acid
CID 961591
3-naphthalen-2-yloxybenzoic acid
CID 10587676
[3-[(Z)-C-(bromomethyl)-N-propoxycarbonimidoyl]phenyl] propane-1-sulfonate
CID 142688198
3-[2-(dimethylamino)-2-oxoethoxy]benzoic acid
CID 16769869

Frequently Asked Questions

What is the IUPAC name of 3-[(2Z)-2-(3-phenoxyphenyl)-2-propoxyiminoethoxy]benzoic acid?
The IUPAC name of 3-[(2Z)-2-(3-phenoxyphenyl)-2-propoxyiminoethoxy]benzoic acid (CID 87813061) is 3-[(2Z)-2-(3-phenoxyphenyl)-2-propoxyiminoethoxy]benzoic acid.
What is the SMILES notation for 3-[(2Z)-2-(3-phenoxyphenyl)-2-propoxyiminoethoxy]benzoic acid?
The canonical SMILES for 3-[(2Z)-2-(3-phenoxyphenyl)-2-propoxyiminoethoxy]benzoic acid is CCCO/N=C(\COc1cccc(C(=O)O)c1)c1cccc(Oc2ccccc2)c1.
What is the InChIKey of 3-[(2Z)-2-(3-phenoxyphenyl)-2-propoxyiminoethoxy]benzoic acid?
The InChIKey is QYHHQXWHFPYGIV-WJTDDFOZSA-N. The full InChI is InChI=1S/C24H23NO5/c1-2-14-29-25-23(17-28-21-12-7-9-19(16-21)24(26)27)18-8-6-13-22(15-18)30-20-10-4-3-5-11-20/h3-13,15-16H,2,14,17H2,1H3,(H,26,27)/b25-23+.
What are the key properties of 3-[(2Z)-2-(3-phenoxyphenyl)-2-propoxyiminoethoxy]benzoic acid?
3-[(2Z)-2-(3-phenoxyphenyl)-2-propoxyiminoethoxy]benzoic acid has a molecular weight of 405.45 g/mol, XLogP of 5.39, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2Z)-2-(3-phenoxyphenyl)-2-propoxyiminoethoxy]benzoic acid is sourced from PubChem (CID 87813061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).