4-[3-[(2-chloro-6-cyanophenyl)methoxy]phenyl]-4-hydroxy-2-oxobut-3-enoic acid

C18H12ClNO5 — CID 154067926

IUPAC4-[3-[(2-chloro-6-cyanophenyl)methoxy]phenyl]-4-hydroxy-2-oxobut-3-enoic acid
SMILESN#Cc1cccc(Cl)c1COc1cccc(C(O)=CC(=O)C(=O)O)c1
InChIInChI=1S/C18H12ClNO5/c19-15-6-2-4-12(9-20)14(15)10-25-13-5-1-3-11(7-13)16(21)8-17(22)18(23)24/h1-8,21H,10H2,(H,23,24)
InChIKeyRWBXHMRDUUDTIB-UHFFFAOYSA-N
MW357.75 g/mol
LogP3.34
Rot. Bonds6

About 4-[3-[(2-chloro-6-cyanophenyl)methoxy]phenyl]-4-hydroxy-2-oxobut-3-enoic acid

4-[3-[(2-chloro-6-cyanophenyl)methoxy]phenyl]-4-hydroxy-2-oxobut-3-enoic acid (PubChem CID 154067926) has the molecular formula C18H12ClNO5 and a molecular weight of 357.75 g/mol. Its IUPAC name is 4-[3-[(2-chloro-6-cyanophenyl)methoxy]phenyl]-4-hydroxy-2-oxobut-3-enoic acid.

Molecular Properties

Compound Name4-[3-[(2-chloro-6-cyanophenyl)methoxy]phenyl]-4-hydroxy-2-oxobut-3-enoic acid
PubChem CID154067926
Molecular FormulaC18H12ClNO5
Molecular Weight357.75 g/mol
Exact Mass357.04
IUPAC Name4-[3-[(2-chloro-6-cyanophenyl)methoxy]phenyl]-4-hydroxy-2-oxobut-3-enoic acid
SMILESN#Cc1cccc(Cl)c1COc1cccc(C(O)=CC(=O)C(=O)O)c1
InChIInChI=1S/C18H12ClNO5/c19-15-6-2-4-12(9-20)14(15)10-25-13-5-1-3-11(7-13)16(21)8-17(22)18(23)24/h1-8,21H,10H2,(H,23,24)
InChIKeyRWBXHMRDUUDTIB-UHFFFAOYSA-N
XLogP3.34
TPSA107.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.75
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-[3-[(2-chloro-6-cyanophenyl)methoxy]phenyl]-4-hydroxy-2-oxobut-3-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Z)-4-[3-[(3-chloro-2-cyanophenyl)methoxy]phenyl]-4-hydroxy-2-oxobut-3-enoic acid
CID 5496482
4-[3-[(3-chloro-2-cyanophenyl)methoxy]phenyl]-4-hydroxy-2-oxobut-3-enoic acid
CID 516705
N-(2-chlorophenyl)-3-[(2-cyanophenyl)methoxy]benzamide
CID 52738882
1,3-dichloro-2-[(3-ethynylphenoxy)methyl]benzene
CID 91757458
3-[(2,6-dichlorophenyl)methoxy]benzoyl chloride;3-[(3,4-dichlorophenyl)methoxy]benzoyl chloride;4-phenylmethoxybenzoyl chloride
CID 160785907
[(Z)-3-amino-1-[3-[(2,6-dichlorophenyl)methoxy]phenyl]prop-2-enylidene]-methylazanium
CID 168886860
2-[2-[(3-chloro-4-cyanophenoxy)methyl]phenyl]acetic acid
CID 102723934
[(E)-[3-[(2,6-dichlorophenyl)methoxy]phenyl]methylideneamino]urea
CID 110340726
2-[[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]propanedinitrile
CID 50871381
3-chloro-2-[(3-iodophenoxy)methyl]aniline
CID 63746124
3-[(2-cyano-4-pyridinyl)methoxy]benzoic acid
CID 63888033
4-chloro-N-[(E)-[3-[(2,6-dichlorophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 110340733

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(2-chloro-6-cyanophenyl)methoxy]phenyl]-4-hydroxy-2-oxobut-3-enoic acid?
The IUPAC name of 4-[3-[(2-chloro-6-cyanophenyl)methoxy]phenyl]-4-hydroxy-2-oxobut-3-enoic acid (CID 154067926) is 4-[3-[(2-chloro-6-cyanophenyl)methoxy]phenyl]-4-hydroxy-2-oxobut-3-enoic acid.
What is the SMILES notation for 4-[3-[(2-chloro-6-cyanophenyl)methoxy]phenyl]-4-hydroxy-2-oxobut-3-enoic acid?
The canonical SMILES for 4-[3-[(2-chloro-6-cyanophenyl)methoxy]phenyl]-4-hydroxy-2-oxobut-3-enoic acid is N#Cc1cccc(Cl)c1COc1cccc(C(O)=CC(=O)C(=O)O)c1.
What is the InChIKey of 4-[3-[(2-chloro-6-cyanophenyl)methoxy]phenyl]-4-hydroxy-2-oxobut-3-enoic acid?
The InChIKey is RWBXHMRDUUDTIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClNO5/c19-15-6-2-4-12(9-20)14(15)10-25-13-5-1-3-11(7-13)16(21)8-17(22)18(23)24/h1-8,21H,10H2,(H,23,24).
What are the key properties of 4-[3-[(2-chloro-6-cyanophenyl)methoxy]phenyl]-4-hydroxy-2-oxobut-3-enoic acid?
4-[3-[(2-chloro-6-cyanophenyl)methoxy]phenyl]-4-hydroxy-2-oxobut-3-enoic acid has a molecular weight of 357.75 g/mol, XLogP of 3.34, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(2-chloro-6-cyanophenyl)methoxy]phenyl]-4-hydroxy-2-oxobut-3-enoic acid is sourced from PubChem (CID 154067926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).