2-methoxyimino-2-[2-[[3-(2-thiophen-2-ylcyclopropyl)phenoxy]methyl]phenyl]acetic acid

C23H21NO4S — CID 140990732

IUPAC2-methoxyimino-2-[2-[[3-(2-thiophen-2-ylcyclopropyl)phenoxy]methyl]phenyl]acetic acid
SMILESCON=C(C(=O)O)c1ccccc1COc1cccc(C2CC2c2cccs2)c1
InChIInChI=1S/C23H21NO4S/c1-27-24-22(23(25)26)18-9-3-2-6-16(18)14-28-17-8-4-7-15(12-17)19-13-20(19)21-10-5-11-29-21/h2-12,19-20H,13-14H2,1H3,(H,25,26)
InChIKeyPBLKYVFRONVHTH-UHFFFAOYSA-N
MW407.49 g/mol
LogP5.03
Rot. Bonds8

About 2-methoxyimino-2-[2-[[3-(2-thiophen-2-ylcyclopropyl)phenoxy]methyl]phenyl]acetic acid

2-methoxyimino-2-[2-[[3-(2-thiophen-2-ylcyclopropyl)phenoxy]methyl]phenyl]acetic acid (PubChem CID 140990732) has the molecular formula C23H21NO4S and a molecular weight of 407.49 g/mol. Its IUPAC name is 2-methoxyimino-2-[2-[[3-(2-thiophen-2-ylcyclopropyl)phenoxy]methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-methoxyimino-2-[2-[[3-(2-thiophen-2-ylcyclopropyl)phenoxy]methyl]phenyl]acetic acid
PubChem CID140990732
Molecular FormulaC23H21NO4S
Molecular Weight407.49 g/mol
Exact Mass407.12
IUPAC Name2-methoxyimino-2-[2-[[3-(2-thiophen-2-ylcyclopropyl)phenoxy]methyl]phenyl]acetic acid
SMILESCON=C(C(=O)O)c1ccccc1COc1cccc(C2CC2c2cccs2)c1
InChIInChI=1S/C23H21NO4S/c1-27-24-22(23(25)26)18-9-3-2-6-16(18)14-28-17-8-4-7-15(12-17)19-13-20(19)21-10-5-11-29-21/h2-12,19-20H,13-14H2,1H3,(H,25,26)
InChIKeyPBLKYVFRONVHTH-UHFFFAOYSA-N
XLogP5.03
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.49
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-methoxyimino-2-[2-[[2-(2-thiophen-2-ylcyclopropyl)phenoxy]methyl]phenyl]acetate
CID 173290138
(E)-3-methoxy-2-[2-[[3-(2-phenylcyclopropyl)phenoxy]methyl]phenyl]prop-2-enoic acid
CID 70271488
2-methoxyimino-2-[2-[(3-methylphenoxy)methyl]phenyl]acetyl chloride
CID 54063323
methyl (2E)-2-methoxyimino-2-[2-[[(E)-1-[(1R,2R)-2-thiophen-2-ylcyclopropyl]ethylideneamino]oxymethyl]phenyl]acetate
CID 87959179
chloromethyl N-[3-[2-[[3-(2-cyclopropylcyclopropyl)phenoxy]methyl]phenyl]-3-methoxyimino-2-oxopropyl]carbamate
CID 154452040
2-[2-[[3,5-dichloro-4-(cyclopropylmethoxy)phenoxy]methyl]phenyl]-2-methoxyiminoacetic acid
CID 91040427
1-methoxy-2-[[3-(2-phenylcyclopropyl)phenoxy]methyl]benzene
CID 67587643
methyl 2-[2-[(3-formylphenoxy)methyl]phenyl]-2-methoxyiminoacetate
CID 142667829
methyl (2Z)-2-methoxyimino-2-[2-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]acetate
CID 5472357
(2E)-2-[2-[(4-but-3-yn-2-yloxy-3,5-dichlorophenoxy)methyl]phenyl]-2-methoxyiminoacetic acid
CID 87949265
(2E)-2-methoxyimino-N-methyl-2-[2-[(3-propan-2-yloxyphenoxy)methyl]phenyl]acetamide
CID 22847652
(2E)-2-[2-[[3,5-dichloro-4-(3-chloro-4,4,4-trifluorobut-2-enoxy)phenoxy]methyl]phenyl]-2-methoxyiminoacetic acid
CID 173156941

Frequently Asked Questions

What is the IUPAC name of 2-methoxyimino-2-[2-[[3-(2-thiophen-2-ylcyclopropyl)phenoxy]methyl]phenyl]acetic acid?
The IUPAC name of 2-methoxyimino-2-[2-[[3-(2-thiophen-2-ylcyclopropyl)phenoxy]methyl]phenyl]acetic acid (CID 140990732) is 2-methoxyimino-2-[2-[[3-(2-thiophen-2-ylcyclopropyl)phenoxy]methyl]phenyl]acetic acid.
What is the SMILES notation for 2-methoxyimino-2-[2-[[3-(2-thiophen-2-ylcyclopropyl)phenoxy]methyl]phenyl]acetic acid?
The canonical SMILES for 2-methoxyimino-2-[2-[[3-(2-thiophen-2-ylcyclopropyl)phenoxy]methyl]phenyl]acetic acid is CON=C(C(=O)O)c1ccccc1COc1cccc(C2CC2c2cccs2)c1.
What is the InChIKey of 2-methoxyimino-2-[2-[[3-(2-thiophen-2-ylcyclopropyl)phenoxy]methyl]phenyl]acetic acid?
The InChIKey is PBLKYVFRONVHTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO4S/c1-27-24-22(23(25)26)18-9-3-2-6-16(18)14-28-17-8-4-7-15(12-17)19-13-20(19)21-10-5-11-29-21/h2-12,19-20H,13-14H2,1H3,(H,25,26).
What are the key properties of 2-methoxyimino-2-[2-[[3-(2-thiophen-2-ylcyclopropyl)phenoxy]methyl]phenyl]acetic acid?
2-methoxyimino-2-[2-[[3-(2-thiophen-2-ylcyclopropyl)phenoxy]methyl]phenyl]acetic acid has a molecular weight of 407.49 g/mol, XLogP of 5.03, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyimino-2-[2-[[3-(2-thiophen-2-ylcyclopropyl)phenoxy]methyl]phenyl]acetic acid is sourced from PubChem (CID 140990732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).