3-[[2-bromo-6-methoxy-4-[[(2-methylphenyl)carbamoylhydrazinylidene]methyl]phenoxy]methyl]benzoic acid

C24H22BrN3O5 — CID 3651381

IUPAC3-[[2-bromo-6-methoxy-4-[[(2-methylphenyl)carbamoylhydrazinylidene]methyl]phenoxy]methyl]benzoic acid
SMILESCOc1cc(C=NNC(=O)Nc2ccccc2C)cc(Br)c1OCc1cccc(C(=O)O)c1
InChIInChI=1S/C24H22BrN3O5/c1-15-6-3-4-9-20(15)27-24(31)28-26-13-17-11-19(25)22(21(12-17)32-2)33-14-16-7-5-8-18(10-16)23(29)30/h3-13H,14H2,1-2H3,(H,29,30)(H2,27,28,31)
InChIKeyJPXAOXRDKJYUFM-UHFFFAOYSA-N
MW512.36 g/mol
LogP5.20
Rot. Bonds8

About 3-[[2-bromo-6-methoxy-4-[[(2-methylphenyl)carbamoylhydrazinylidene]methyl]phenoxy]methyl]benzoic acid

3-[[2-bromo-6-methoxy-4-[[(2-methylphenyl)carbamoylhydrazinylidene]methyl]phenoxy]methyl]benzoic acid (PubChem CID 3651381) has the molecular formula C24H22BrN3O5 and a molecular weight of 512.36 g/mol. Its IUPAC name is 3-[[2-bromo-6-methoxy-4-[[(2-methylphenyl)carbamoylhydrazinylidene]methyl]phenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[2-bromo-6-methoxy-4-[[(2-methylphenyl)carbamoylhydrazinylidene]methyl]phenoxy]methyl]benzoic acid
PubChem CID3651381
Molecular FormulaC24H22BrN3O5
Molecular Weight512.36 g/mol
Exact Mass511.07
IUPAC Name3-[[2-bromo-6-methoxy-4-[[(2-methylphenyl)carbamoylhydrazinylidene]methyl]phenoxy]methyl]benzoic acid
SMILESCOc1cc(C=NNC(=O)Nc2ccccc2C)cc(Br)c1OCc1cccc(C(=O)O)c1
InChIInChI=1S/C24H22BrN3O5/c1-15-6-3-4-9-20(15)27-24(31)28-26-13-17-11-19(25)22(21(12-17)32-2)33-14-16-7-5-8-18(10-16)23(29)30/h3-13H,14H2,1-2H3,(H,29,30)(H2,27,28,31)
InChIKeyJPXAOXRDKJYUFM-UHFFFAOYSA-N
XLogP5.20
TPSA109.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.36
LogP ≤ 55.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

1-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-3-(2-methylphenyl)urea
CID 3407013
1-[[3-bromo-5-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]-3-(2-methylphenyl)urea
CID 4020474
1-[(E)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-3-phenylurea
CID 96883969
1-[[3-iodo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-3-(2-methylphenyl)urea
CID 5032044
1-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-3-(2-methylphenyl)urea
CID 5114458
N'-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-N-(2-bromophenyl)-2-methylpropanediamide
CID 3875068
1-[[3-bromo-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-3-(2-methylphenyl)urea
CID 5234389
N'-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-N-(2-methylphenyl)propanediamide
CID 3918466
N-[(Z)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-3,4-dimethoxybenzamide
CID 92851172
1-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-3-(2-methylphenyl)urea
CID 6108849
N'-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-N-(2-chlorophenyl)propanediamide
CID 4540303
1-[[2-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-(2-methylphenyl)urea
CID 5038961

Frequently Asked Questions

What is the IUPAC name of 3-[[2-bromo-6-methoxy-4-[[(2-methylphenyl)carbamoylhydrazinylidene]methyl]phenoxy]methyl]benzoic acid?
The IUPAC name of 3-[[2-bromo-6-methoxy-4-[[(2-methylphenyl)carbamoylhydrazinylidene]methyl]phenoxy]methyl]benzoic acid (CID 3651381) is 3-[[2-bromo-6-methoxy-4-[[(2-methylphenyl)carbamoylhydrazinylidene]methyl]phenoxy]methyl]benzoic acid.
What is the SMILES notation for 3-[[2-bromo-6-methoxy-4-[[(2-methylphenyl)carbamoylhydrazinylidene]methyl]phenoxy]methyl]benzoic acid?
The canonical SMILES for 3-[[2-bromo-6-methoxy-4-[[(2-methylphenyl)carbamoylhydrazinylidene]methyl]phenoxy]methyl]benzoic acid is COc1cc(C=NNC(=O)Nc2ccccc2C)cc(Br)c1OCc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[2-bromo-6-methoxy-4-[[(2-methylphenyl)carbamoylhydrazinylidene]methyl]phenoxy]methyl]benzoic acid?
The InChIKey is JPXAOXRDKJYUFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22BrN3O5/c1-15-6-3-4-9-20(15)27-24(31)28-26-13-17-11-19(25)22(21(12-17)32-2)33-14-16-7-5-8-18(10-16)23(29)30/h3-13H,14H2,1-2H3,(H,29,30)(H2,27,28,31).
What are the key properties of 3-[[2-bromo-6-methoxy-4-[[(2-methylphenyl)carbamoylhydrazinylidene]methyl]phenoxy]methyl]benzoic acid?
3-[[2-bromo-6-methoxy-4-[[(2-methylphenyl)carbamoylhydrazinylidene]methyl]phenoxy]methyl]benzoic acid has a molecular weight of 512.36 g/mol, XLogP of 5.20, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-bromo-6-methoxy-4-[[(2-methylphenyl)carbamoylhydrazinylidene]methyl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 3651381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).