2-[[3-[3-(3-chlorophenoxy)prop-1-ynyl]phenyl]methylideneamino]oxyacetic acid

C18H14ClNO4 — CID 76545370

IUPAC2-[[3-[3-(3-chlorophenoxy)prop-1-ynyl]phenyl]methylideneamino]oxyacetic acid
SMILESO=C(O)CON=Cc1cccc(C#CCOc2cccc(Cl)c2)c1
InChIInChI=1S/C18H14ClNO4/c19-16-7-2-8-17(11-16)23-9-3-6-14-4-1-5-15(10-14)12-20-24-13-18(21)22/h1-2,4-5,7-8,10-12H,9,13H2,(H,21,22)
InChIKeySAABPWHFORPBBD-UHFFFAOYSA-N
MW343.77 g/mol
LogP3.21
Rot. Bonds6

About 2-[[3-[3-(3-chlorophenoxy)prop-1-ynyl]phenyl]methylideneamino]oxyacetic acid

2-[[3-[3-(3-chlorophenoxy)prop-1-ynyl]phenyl]methylideneamino]oxyacetic acid (PubChem CID 76545370) has the molecular formula C18H14ClNO4 and a molecular weight of 343.77 g/mol. Its IUPAC name is 2-[[3-[3-(3-chlorophenoxy)prop-1-ynyl]phenyl]methylideneamino]oxyacetic acid.

Molecular Properties

Compound Name2-[[3-[3-(3-chlorophenoxy)prop-1-ynyl]phenyl]methylideneamino]oxyacetic acid
PubChem CID76545370
Molecular FormulaC18H14ClNO4
Molecular Weight343.77 g/mol
Exact Mass343.06
IUPAC Name2-[[3-[3-(3-chlorophenoxy)prop-1-ynyl]phenyl]methylideneamino]oxyacetic acid
SMILESO=C(O)CON=Cc1cccc(C#CCOc2cccc(Cl)c2)c1
InChIInChI=1S/C18H14ClNO4/c19-16-7-2-8-17(11-16)23-9-3-6-14-4-1-5-15(10-14)12-20-24-13-18(21)22/h1-2,4-5,7-8,10-12H,9,13H2,(H,21,22)
InChIKeySAABPWHFORPBBD-UHFFFAOYSA-N
XLogP3.21
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.77
LogP ≤ 53.21
H-Bond Donors ≤ 51
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(3-ethoxyphenyl)methylideneamino]oxyacetic acid
CID 77013461
2-[[3-[3-[(3-chlorophenyl)methoxy]phenyl]phenyl]methylideneamino]oxyacetic acid
CID 91584716
1-chloro-3-(3-phenylprop-2-ynoxy)benzene
CID 64763813
2-[(E)-[4-[3-[(3-chlorophenyl)methoxy]phenyl]phenyl]methylideneamino]oxyacetic acid
CID 87480824
2-[[4-[3-[3,5-bis(trifluoromethyl)phenoxy]prop-1-ynyl]phenyl]methylideneamino]oxyacetic acid
CID 76545365
2-[[3-[4-[(4-chlorophenyl)methoxy]phenyl]phenyl]methylideneamino]oxyacetic acid
CID 91371607
2-[(E)-(3-chloro-4-fluorophenyl)methylideneamino]oxyacetic acid
CID 81159898
3-phenylprop-2-ynyl (E)-3-(3-chlorophenyl)prop-2-enoate
CID 52666175
2-(naphthalen-2-ylmethylideneamino)oxyacetic acid
CID 77013552
2-[[3-[3-(naphthalen-2-ylmethoxy)phenyl]phenyl]methylideneamino]oxyacetic acid
CID 72812195
2-[[4-(2-amino-2-oxoethoxy)phenyl]methylideneamino]oxyacetic acid
CID 77013169
(2S)-3-[(E)-(3-chlorophenyl)methylideneamino]oxy-2-methylpropanoic acid
CID 11042891

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[3-(3-chlorophenoxy)prop-1-ynyl]phenyl]methylideneamino]oxyacetic acid?
The IUPAC name of 2-[[3-[3-(3-chlorophenoxy)prop-1-ynyl]phenyl]methylideneamino]oxyacetic acid (CID 76545370) is 2-[[3-[3-(3-chlorophenoxy)prop-1-ynyl]phenyl]methylideneamino]oxyacetic acid.
What is the SMILES notation for 2-[[3-[3-(3-chlorophenoxy)prop-1-ynyl]phenyl]methylideneamino]oxyacetic acid?
The canonical SMILES for 2-[[3-[3-(3-chlorophenoxy)prop-1-ynyl]phenyl]methylideneamino]oxyacetic acid is O=C(O)CON=Cc1cccc(C#CCOc2cccc(Cl)c2)c1.
What is the InChIKey of 2-[[3-[3-(3-chlorophenoxy)prop-1-ynyl]phenyl]methylideneamino]oxyacetic acid?
The InChIKey is SAABPWHFORPBBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClNO4/c19-16-7-2-8-17(11-16)23-9-3-6-14-4-1-5-15(10-14)12-20-24-13-18(21)22/h1-2,4-5,7-8,10-12H,9,13H2,(H,21,22).
What are the key properties of 2-[[3-[3-(3-chlorophenoxy)prop-1-ynyl]phenyl]methylideneamino]oxyacetic acid?
2-[[3-[3-(3-chlorophenoxy)prop-1-ynyl]phenyl]methylideneamino]oxyacetic acid has a molecular weight of 343.77 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[3-(3-chlorophenoxy)prop-1-ynyl]phenyl]methylideneamino]oxyacetic acid is sourced from PubChem (CID 76545370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).