2-[4-[(Z)-N-(2-chloroanilino)-C-ethylcarbonimidoyl]phenoxy]acetic acid

C17H17ClN2O3 — CID 9070034

IUPAC2-[4-[(Z)-N-(2-chloroanilino)-C-ethylcarbonimidoyl]phenoxy]acetic acid
SMILESCC/C(=N/Nc1ccccc1Cl)c1ccc(OCC(=O)O)cc1
InChIInChI=1S/C17H17ClN2O3/c1-2-15(19-20-16-6-4-3-5-14(16)18)12-7-9-13(10-8-12)23-11-17(21)22/h3-10,20H,2,11H2,1H3,(H,21,22)/b19-15-
InChIKeySMRWEUPURADNPD-CYVLTUHYSA-N
MW332.79 g/mol
LogP4.03
Rot. Bonds7

About 2-[4-[(Z)-N-(2-chloroanilino)-C-ethylcarbonimidoyl]phenoxy]acetic acid

2-[4-[(Z)-N-(2-chloroanilino)-C-ethylcarbonimidoyl]phenoxy]acetic acid (PubChem CID 9070034) has the molecular formula C17H17ClN2O3 and a molecular weight of 332.79 g/mol. Its IUPAC name is 2-[4-[(Z)-N-(2-chloroanilino)-C-ethylcarbonimidoyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[(Z)-N-(2-chloroanilino)-C-ethylcarbonimidoyl]phenoxy]acetic acid
PubChem CID9070034
Molecular FormulaC17H17ClN2O3
Molecular Weight332.79 g/mol
Exact Mass332.09
IUPAC Name2-[4-[(Z)-N-(2-chloroanilino)-C-ethylcarbonimidoyl]phenoxy]acetic acid
SMILESCC/C(=N/Nc1ccccc1Cl)c1ccc(OCC(=O)O)cc1
InChIInChI=1S/C17H17ClN2O3/c1-2-15(19-20-16-6-4-3-5-14(16)18)12-7-9-13(10-8-12)23-11-17(21)22/h3-10,20H,2,11H2,1H3,(H,21,22)/b19-15-
InChIKeySMRWEUPURADNPD-CYVLTUHYSA-N
XLogP4.03
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.79
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2-[4-[(Z)-N-(2,4-difluoroanilino)-C-ethylcarbonimidoyl]phenoxy]acetic acid
CID 9058461
2-[4-[(Z)-N-[(2-chlorobenzoyl)amino]-C-ethylcarbonimidoyl]phenoxy]acetate
CID 9016363
N-[1-(4-methylphenyl)propylideneamino]-2-phenoxyacetamide
CID 3593983
2-(4-chlorophenoxy)-N-[1-(4-hydroxyphenyl)propylideneamino]acetamide
CID 3659742
2-(4-chlorophenoxy)-N-[1-(4-methylphenyl)propylideneamino]acetamide
CID 5237817
2-chloro-N-[1-(4-methoxyphenyl)propylideneamino]benzamide
CID 4096350
2-[4-[(Z)-N-[(7-chloroquinolin-4-yl)amino]-C-ethylcarbonimidoyl]phenoxy]acetate
CID 9076932
2-[4-[(Z)-C-ethyl-N-(methoxycarbonylamino)carbonimidoyl]phenoxy]acetate
CID 9075506
chloromethane;2-phenoxyacetic acid
CID 157255542
propyl 4-[2-oxo-2-[2-(1-phenylpropylidene)hydrazinyl]ethoxy]benzoate
CID 4927468
2-methoxy-N-[(E)-1-phenylpropylideneamino]aniline
CID 6242685
2-methoxy-N-(1-phenylpropylideneamino)aniline
CID 4990913

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(Z)-N-(2-chloroanilino)-C-ethylcarbonimidoyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[(Z)-N-(2-chloroanilino)-C-ethylcarbonimidoyl]phenoxy]acetic acid (CID 9070034) is 2-[4-[(Z)-N-(2-chloroanilino)-C-ethylcarbonimidoyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[(Z)-N-(2-chloroanilino)-C-ethylcarbonimidoyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[(Z)-N-(2-chloroanilino)-C-ethylcarbonimidoyl]phenoxy]acetic acid is CC/C(=N/Nc1ccccc1Cl)c1ccc(OCC(=O)O)cc1.
What is the InChIKey of 2-[4-[(Z)-N-(2-chloroanilino)-C-ethylcarbonimidoyl]phenoxy]acetic acid?
The InChIKey is SMRWEUPURADNPD-CYVLTUHYSA-N. The full InChI is InChI=1S/C17H17ClN2O3/c1-2-15(19-20-16-6-4-3-5-14(16)18)12-7-9-13(10-8-12)23-11-17(21)22/h3-10,20H,2,11H2,1H3,(H,21,22)/b19-15-.
What are the key properties of 2-[4-[(Z)-N-(2-chloroanilino)-C-ethylcarbonimidoyl]phenoxy]acetic acid?
2-[4-[(Z)-N-(2-chloroanilino)-C-ethylcarbonimidoyl]phenoxy]acetic acid has a molecular weight of 332.79 g/mol, XLogP of 4.03, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(Z)-N-(2-chloroanilino)-C-ethylcarbonimidoyl]phenoxy]acetic acid is sourced from PubChem (CID 9070034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).