[4-bromo-2-[[[2-(naphthalen-1-ylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate

C27H20BrN3O4 — CID 4585412

IUPAC[4-bromo-2-[[[2-(naphthalen-1-ylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate
SMILESCc1cccc(C(=O)Oc2ccc(Br)cc2C=NNC(=O)C(=O)Nc2cccc3ccccc23)c1
InChIInChI=1S/C27H20BrN3O4/c1-17-6-4-9-19(14-17)27(34)35-24-13-12-21(28)15-20(24)16-29-31-26(33)25(32)30-23-11-5-8-18-7-2-3-10-22(18)23/h2-16H,1H3,(H,30,32)(H,31,33)
InChIKeyYWMJJPWECOTYCO-UHFFFAOYSA-N
MW530.38 g/mol
LogP5.22
Rot. Bonds5

About [4-bromo-2-[[[2-(naphthalen-1-ylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate

[4-bromo-2-[[[2-(naphthalen-1-ylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate (PubChem CID 4585412) has the molecular formula C27H20BrN3O4 and a molecular weight of 530.38 g/mol. Its IUPAC name is [4-bromo-2-[[[2-(naphthalen-1-ylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate.

Molecular Properties

Compound Name[4-bromo-2-[[[2-(naphthalen-1-ylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate
PubChem CID4585412
Molecular FormulaC27H20BrN3O4
Molecular Weight530.38 g/mol
Exact Mass529.06
IUPAC Name[4-bromo-2-[[[2-(naphthalen-1-ylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate
SMILESCc1cccc(C(=O)Oc2ccc(Br)cc2C=NNC(=O)C(=O)Nc2cccc3ccccc23)c1
InChIInChI=1S/C27H20BrN3O4/c1-17-6-4-9-19(14-17)27(34)35-24-13-12-21(28)15-20(24)16-29-31-26(33)25(32)30-23-11-5-8-18-7-2-3-10-22(18)23/h2-16H,1H3,(H,30,32)(H,31,33)
InChIKeyYWMJJPWECOTYCO-UHFFFAOYSA-N
XLogP5.22
TPSA96.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.38
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-bromo-2-[[[2-(4-fluoroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate
CID 3856790
[1-[[[2-(2-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 3-methylbenzoate
CID 4657466
[1-[(Z)-[[2-(2-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 3-methylbenzoate
CID 6177615
[2-[(E)-[[2-(4-bromo-2-fluoroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate
CID 19660012
[1-[(Z)-[[2-(2-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 3-methylbenzoate
CID 6011468
N'-[(E)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-N-naphthalen-1-yloxamide
CID 51060649
[4-bromo-2-[[[2-(2-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] benzoate
CID 4638286
[4-bromo-2-[(Z)-[(2-hydroxybenzoyl)hydrazinylidene]methyl]phenyl] 3-methylbenzoate
CID 6019115
[4-bromo-2-[[(2-methylbenzoyl)hydrazinylidene]methyl]phenyl] 3-methylbenzoate
CID 3852868
[4-bromo-2-[[[2-(2-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 3813427
[4-bromo-2-[(Z)-[[2-[2-[(4-bromophenyl)carbamoyl]anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 6042527
[4-bromo-2-[(E)-[[2-(3-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate
CID 45055123

Frequently Asked Questions

What is the IUPAC name of [4-bromo-2-[[[2-(naphthalen-1-ylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate?
The IUPAC name of [4-bromo-2-[[[2-(naphthalen-1-ylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate (CID 4585412) is [4-bromo-2-[[[2-(naphthalen-1-ylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate.
What is the SMILES notation for [4-bromo-2-[[[2-(naphthalen-1-ylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate?
The canonical SMILES for [4-bromo-2-[[[2-(naphthalen-1-ylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate is Cc1cccc(C(=O)Oc2ccc(Br)cc2C=NNC(=O)C(=O)Nc2cccc3ccccc23)c1.
What is the InChIKey of [4-bromo-2-[[[2-(naphthalen-1-ylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate?
The InChIKey is YWMJJPWECOTYCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20BrN3O4/c1-17-6-4-9-19(14-17)27(34)35-24-13-12-21(28)15-20(24)16-29-31-26(33)25(32)30-23-11-5-8-18-7-2-3-10-22(18)23/h2-16H,1H3,(H,30,32)(H,31,33).
What are the key properties of [4-bromo-2-[[[2-(naphthalen-1-ylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate?
[4-bromo-2-[[[2-(naphthalen-1-ylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate has a molecular weight of 530.38 g/mol, XLogP of 5.22, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-2-[[[2-(naphthalen-1-ylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate is sourced from PubChem (CID 4585412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).