2-[(2E)-2-[[3-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]methylidene]hydrazinyl]benzoic acid

C22H19FN2O4 — CID 19578665

IUPAC2-[(2E)-2-[[3-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]methylidene]hydrazinyl]benzoic acid
SMILESCOc1ccc(/C=N/Nc2ccccc2C(=O)O)cc1COc1ccc(F)cc1
InChIInChI=1S/C22H19FN2O4/c1-28-21-11-6-15(12-16(21)14-29-18-9-7-17(23)8-10-18)13-24-25-20-5-3-2-4-19(20)22(26)27/h2-13,25H,14H2,1H3,(H,26,27)/b24-13+
InChIKeyCNZWUSBWCYBVPU-ZMOGYAJESA-N
MW394.40 g/mol
LogP4.56
Rot. Bonds8

About 2-[(2E)-2-[[3-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]methylidene]hydrazinyl]benzoic acid

2-[(2E)-2-[[3-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]methylidene]hydrazinyl]benzoic acid (PubChem CID 19578665) has the molecular formula C22H19FN2O4 and a molecular weight of 394.40 g/mol. Its IUPAC name is 2-[(2E)-2-[[3-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]methylidene]hydrazinyl]benzoic acid.

Molecular Properties

Compound Name2-[(2E)-2-[[3-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]methylidene]hydrazinyl]benzoic acid
PubChem CID19578665
Molecular FormulaC22H19FN2O4
Molecular Weight394.40 g/mol
Exact Mass394.13
IUPAC Name2-[(2E)-2-[[3-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]methylidene]hydrazinyl]benzoic acid
SMILESCOc1ccc(/C=N/Nc2ccccc2C(=O)O)cc1COc1ccc(F)cc1
InChIInChI=1S/C22H19FN2O4/c1-28-21-11-6-15(12-16(21)14-29-18-9-7-17(23)8-10-18)13-24-25-20-5-3-2-4-19(20)22(26)27/h2-13,25H,14H2,1H3,(H,26,27)/b24-13+
InChIKeyCNZWUSBWCYBVPU-ZMOGYAJESA-N
XLogP4.56
TPSA80.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.40
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_acid_A(19)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[[3-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-3,5-dimethoxybenzamide
CID 4051654
2-bromo-N-[(E)-[4-methoxy-3-(phenoxymethyl)phenyl]methylideneamino]benzamide
CID 39818748
2-[(2E)-2-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]benzoic acid
CID 110339797
N-[(E)-[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]methylideneamino]aniline
CID 5348595
N-[[3-[(4-tert-butylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]aniline
CID 169382404
2-[2-[(3,5-dimethoxy-4-phenylmethoxyphenyl)methylidene]hydrazinyl]benzoic acid
CID 110841233
2-[2-[[3-[(3,4-dichlorophenyl)methoxy]-4-methoxyphenyl]methylidene]hydrazinyl]benzoic acid
CID 110841250
4-methoxy-N-[(Z)-[4-methoxy-3-[(4-methoxyphenoxy)methyl]phenyl]methylideneamino]benzamide
CID 28776247
2-[(2E)-2-[[4-[(3-chlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]benzoic acid
CID 110339708
2-methoxy-N-[[4-methoxy-3-[(2,3,4,5,6-pentafluorophenoxy)methyl]phenyl]methylideneamino]benzamide
CID 24818622
2-[(2E)-2-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]hydrazinyl]benzoic acid
CID 110339654
2-[2-[[4-[2-(dipropylamino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]hydrazinyl]benzoic acid
CID 110841364

Frequently Asked Questions

What is the IUPAC name of 2-[(2E)-2-[[3-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]methylidene]hydrazinyl]benzoic acid?
The IUPAC name of 2-[(2E)-2-[[3-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]methylidene]hydrazinyl]benzoic acid (CID 19578665) is 2-[(2E)-2-[[3-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]methylidene]hydrazinyl]benzoic acid.
What is the SMILES notation for 2-[(2E)-2-[[3-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]methylidene]hydrazinyl]benzoic acid?
The canonical SMILES for 2-[(2E)-2-[[3-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]methylidene]hydrazinyl]benzoic acid is COc1ccc(/C=N/Nc2ccccc2C(=O)O)cc1COc1ccc(F)cc1.
What is the InChIKey of 2-[(2E)-2-[[3-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]methylidene]hydrazinyl]benzoic acid?
The InChIKey is CNZWUSBWCYBVPU-ZMOGYAJESA-N. The full InChI is InChI=1S/C22H19FN2O4/c1-28-21-11-6-15(12-16(21)14-29-18-9-7-17(23)8-10-18)13-24-25-20-5-3-2-4-19(20)22(26)27/h2-13,25H,14H2,1H3,(H,26,27)/b24-13+.
What are the key properties of 2-[(2E)-2-[[3-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]methylidene]hydrazinyl]benzoic acid?
2-[(2E)-2-[[3-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]methylidene]hydrazinyl]benzoic acid has a molecular weight of 394.40 g/mol, XLogP of 4.56, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-2-[[3-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]methylidene]hydrazinyl]benzoic acid is sourced from PubChem (CID 19578665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).