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

C18H12ClNO5 — CID 516705

IUPAC4-[3-[(3-chloro-2-cyanophenyl)methoxy]phenyl]-4-hydroxy-2-oxobut-3-enoic acid
SMILESN#Cc1c(Cl)cccc1COc1cccc(C(O)=CC(=O)C(=O)O)c1
InChIInChI=1S/C18H12ClNO5/c19-15-6-2-4-12(14(15)9-20)10-25-13-5-1-3-11(7-13)16(21)8-17(22)18(23)24/h1-8,21H,10H2,(H,23,24)
InChIKeyRBIJADKYEGUXJX-UHFFFAOYSA-N
MW357.75 g/mol
LogP3.34
Rot. Bonds6

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

4-[3-[(3-chloro-2-cyanophenyl)methoxy]phenyl]-4-hydroxy-2-oxobut-3-enoic acid (PubChem CID 516705) has the molecular formula C18H12ClNO5 and a molecular weight of 357.75 g/mol. Its IUPAC name is 4-[3-[(3-chloro-2-cyanophenyl)methoxy]phenyl]-4-hydroxy-2-oxobut-3-enoic acid.

Molecular Properties

Compound Name4-[3-[(3-chloro-2-cyanophenyl)methoxy]phenyl]-4-hydroxy-2-oxobut-3-enoic acid
PubChem CID516705
Molecular FormulaC18H12ClNO5
Molecular Weight357.75 g/mol
Exact Mass357.04
IUPAC Name4-[3-[(3-chloro-2-cyanophenyl)methoxy]phenyl]-4-hydroxy-2-oxobut-3-enoic acid
SMILESN#Cc1c(Cl)cccc1COc1cccc(C(O)=CC(=O)C(=O)O)c1
InChIInChI=1S/C18H12ClNO5/c19-15-6-2-4-12(14(15)9-20)10-25-13-5-1-3-11(7-13)16(21)8-17(22)18(23)24/h1-8,21H,10H2,(H,23,24)
InChIKeyRBIJADKYEGUXJX-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'}

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Related Compounds

(Z)-4-[3-[(3-chloro-2-cyanophenyl)methoxy]phenyl]-4-hydroxy-2-oxobut-3-enoic acid
CID 5496482
4-[3-[(2-chloro-6-cyanophenyl)methoxy]phenyl]-4-hydroxy-2-oxobut-3-enoic acid
CID 154067926
N-(2-chlorophenyl)-3-[(2-cyanophenyl)methoxy]benzamide
CID 52738882
3-[(2-chlorophenyl)methoxy]-N,N-dimethylbenzamide
CID 13176467
1-[3-[(2-chlorophenyl)methoxy]phenyl]-2,2,2-trifluoroethanone
CID 83952238
2-[2-[(3-chloro-4-cyanophenoxy)methyl]phenyl]acetic acid
CID 102723934
3-[(2-chlorophenyl)methoxy]-N-prop-2-enylbenzamide
CID 30155712
azepan-1-yl-[3-[(2-chlorophenyl)methoxy]phenyl]methanone
CID 100749219
N-benzyl-3-[(2-chlorophenyl)methoxy]-N-ethylbenzamide
CID 100750102
3-[(2-cyanophenyl)methoxy]-N-prop-2-ynylbenzamide
CID 47070755
2-amino-6-[(4-cyano-3-fluorophenoxy)methyl]benzoic acid
CID 104825540
2-[3-[(3-cyano-2-fluorophenyl)methoxy]phenyl]acetic acid
CID 107113957

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(3-chloro-2-cyanophenyl)methoxy]phenyl]-4-hydroxy-2-oxobut-3-enoic acid?
The IUPAC name of 4-[3-[(3-chloro-2-cyanophenyl)methoxy]phenyl]-4-hydroxy-2-oxobut-3-enoic acid (CID 516705) is 4-[3-[(3-chloro-2-cyanophenyl)methoxy]phenyl]-4-hydroxy-2-oxobut-3-enoic acid.
What is the SMILES notation for 4-[3-[(3-chloro-2-cyanophenyl)methoxy]phenyl]-4-hydroxy-2-oxobut-3-enoic acid?
The canonical SMILES for 4-[3-[(3-chloro-2-cyanophenyl)methoxy]phenyl]-4-hydroxy-2-oxobut-3-enoic acid is N#Cc1c(Cl)cccc1COc1cccc(C(O)=CC(=O)C(=O)O)c1.
What is the InChIKey of 4-[3-[(3-chloro-2-cyanophenyl)methoxy]phenyl]-4-hydroxy-2-oxobut-3-enoic acid?
The InChIKey is RBIJADKYEGUXJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClNO5/c19-15-6-2-4-12(14(15)9-20)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-[(3-chloro-2-cyanophenyl)methoxy]phenyl]-4-hydroxy-2-oxobut-3-enoic acid?
4-[3-[(3-chloro-2-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-[(3-chloro-2-cyanophenyl)methoxy]phenyl]-4-hydroxy-2-oxobut-3-enoic acid is sourced from PubChem (CID 516705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).