3-[2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]-2-propoxyiminoethoxy]-5-methoxycarbonylbenzoic acid

C23H21FN2O7 — CID 173165167

IUPAC3-[2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]-2-propoxyiminoethoxy]-5-methoxycarbonylbenzoic acid
SMILESCCCON=C(COc1cc(C(=O)O)cc(C(=O)OC)c1)c1cc(-c2ccc(F)cc2)no1
InChIInChI=1S/C23H21FN2O7/c1-3-8-32-25-20(21-12-19(26-33-21)14-4-6-17(24)7-5-14)13-31-18-10-15(22(27)28)9-16(11-18)23(29)30-2/h4-7,9-12H,3,8,13H2,1-2H3,(H,27,28)
InChIKeySUGOONHIXMFANX-UHFFFAOYSA-N
MW456.43 g/mol
LogP4.18
Rot. Bonds10

About 3-[2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]-2-propoxyiminoethoxy]-5-methoxycarbonylbenzoic acid

3-[2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]-2-propoxyiminoethoxy]-5-methoxycarbonylbenzoic acid (PubChem CID 173165167) has the molecular formula C23H21FN2O7 and a molecular weight of 456.43 g/mol. Its IUPAC name is 3-[2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]-2-propoxyiminoethoxy]-5-methoxycarbonylbenzoic acid.

Molecular Properties

Compound Name3-[2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]-2-propoxyiminoethoxy]-5-methoxycarbonylbenzoic acid
PubChem CID173165167
Molecular FormulaC23H21FN2O7
Molecular Weight456.43 g/mol
Exact Mass456.13
IUPAC Name3-[2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]-2-propoxyiminoethoxy]-5-methoxycarbonylbenzoic acid
SMILESCCCON=C(COc1cc(C(=O)O)cc(C(=O)OC)c1)c1cc(-c2ccc(F)cc2)no1
InChIInChI=1S/C23H21FN2O7/c1-3-8-32-25-20(21-12-19(26-33-21)14-4-6-17(24)7-5-14)13-31-18-10-15(22(27)28)9-16(11-18)23(29)30-2/h4-7,9-12H,3,8,13H2,1-2H3,(H,27,28)
InChIKeySUGOONHIXMFANX-UHFFFAOYSA-N
XLogP4.18
TPSA120.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.43
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

3-[2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]-2-propoxyiminoethoxy]-5-(hydroxymethyl)benzoic acid
CID 173165164
3-[2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]-2-propoxyiminoethoxy]-5-(2-oxopropylcarbamoyl)benzoic acid
CID 173165181
3-[2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]-2-propoxyiminoethoxy]naphthalene-2-carboxylic acid
CID 87812627
ethyl 2-ethoxy-5-[2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]-2-propoxyiminoethoxy]benzoate
CID 173165389
3-[(2E)-2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]-2-propoxyiminoethoxy]benzonitrile
CID 142695089
3-[(2E)-2-butoxyimino-2-(3-phenyl-1,2-oxazol-5-yl)ethoxy]benzoic acid
CID 87813004
1-[2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]-2-propoxyiminoethyl]-6-methoxyindole-3-carboxylic acid
CID 173166183
2-[3-[2-propoxyimino-2-[3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]ethoxy]phenyl]acetic acid
CID 73319966
3-[(2Z)-2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-2-propoxyiminoethoxy]benzoic acid
CID 89358711
3-[(2E)-2-[3-(4-fluorophenyl)-1,2-oxazol-2-ium-5-yl]-2-propoxyiminoethoxy]-5-(propan-2-yloxymethyl)benzoic acid
CID 143463715
3-ethyl-1-[(2E)-2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]-2-propoxyiminoethyl]indole-2-carboxylic acid
CID 87841627
[2-[3-carboxy-5-(pyrrolidin-1-ylmethyl)phenoxy]-1-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]ethylidene]azanium
CID 143463660

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]-2-propoxyiminoethoxy]-5-methoxycarbonylbenzoic acid?
The IUPAC name of 3-[2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]-2-propoxyiminoethoxy]-5-methoxycarbonylbenzoic acid (CID 173165167) is 3-[2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]-2-propoxyiminoethoxy]-5-methoxycarbonylbenzoic acid.
What is the SMILES notation for 3-[2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]-2-propoxyiminoethoxy]-5-methoxycarbonylbenzoic acid?
The canonical SMILES for 3-[2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]-2-propoxyiminoethoxy]-5-methoxycarbonylbenzoic acid is CCCON=C(COc1cc(C(=O)O)cc(C(=O)OC)c1)c1cc(-c2ccc(F)cc2)no1.
What is the InChIKey of 3-[2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]-2-propoxyiminoethoxy]-5-methoxycarbonylbenzoic acid?
The InChIKey is SUGOONHIXMFANX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN2O7/c1-3-8-32-25-20(21-12-19(26-33-21)14-4-6-17(24)7-5-14)13-31-18-10-15(22(27)28)9-16(11-18)23(29)30-2/h4-7,9-12H,3,8,13H2,1-2H3,(H,27,28).
What are the key properties of 3-[2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]-2-propoxyiminoethoxy]-5-methoxycarbonylbenzoic acid?
3-[2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]-2-propoxyiminoethoxy]-5-methoxycarbonylbenzoic acid has a molecular weight of 456.43 g/mol, XLogP of 4.18, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]-2-propoxyiminoethoxy]-5-methoxycarbonylbenzoic acid is sourced from PubChem (CID 173165167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).