2-[2,6-dibromo-4-[(Z)-[(3-methoxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetic acid

C21H16Br2N2O5 — CID 126377695

IUPAC2-[2,6-dibromo-4-[(Z)-[(3-methoxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetic acid
SMILESCOc1cc2ccccc2cc1C(=O)N/N=C\c1cc(Br)c(OCC(=O)O)c(Br)c1
InChIInChI=1S/C21H16Br2N2O5/c1-29-18-9-14-5-3-2-4-13(14)8-15(18)21(28)25-24-10-12-6-16(22)20(17(23)7-12)30-11-19(26)27/h2-10H,11H2,1H3,(H,25,28)(H,26,27)/b24-10-
InChIKeyLBRRZOQQZJRSMA-VROXFSQNSA-N
MW536.18 g/mol
LogP4.60
Rot. Bonds7

About 2-[2,6-dibromo-4-[(Z)-[(3-methoxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetic acid

2-[2,6-dibromo-4-[(Z)-[(3-methoxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetic acid (PubChem CID 126377695) has the molecular formula C21H16Br2N2O5 and a molecular weight of 536.18 g/mol. Its IUPAC name is 2-[2,6-dibromo-4-[(Z)-[(3-methoxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2,6-dibromo-4-[(Z)-[(3-methoxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetic acid
PubChem CID126377695
Molecular FormulaC21H16Br2N2O5
Molecular Weight536.18 g/mol
Exact Mass533.94
IUPAC Name2-[2,6-dibromo-4-[(Z)-[(3-methoxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetic acid
SMILESCOc1cc2ccccc2cc1C(=O)N/N=C\c1cc(Br)c(OCC(=O)O)c(Br)c1
InChIInChI=1S/C21H16Br2N2O5/c1-29-18-9-14-5-3-2-4-13(14)8-15(18)21(28)25-24-10-12-6-16(22)20(17(23)7-12)30-11-19(26)27/h2-10H,11H2,1H3,(H,25,28)(H,26,27)/b24-10-
InChIKeyLBRRZOQQZJRSMA-VROXFSQNSA-N
XLogP4.60
TPSA97.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.18
LogP ≤ 54.60
H-Bond Donors ≤ 52
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'}

Analyze 2-[2,6-dibromo-4-[(Z)-[(3-methoxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetic acid with MolForge

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Related Compounds

N-[(Z)-(3,5-dibromo-4-ethoxyphenyl)methylideneamino]-3-methoxynaphthalene-2-carboxamide
CID 126376714
N-[(Z)-[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-methoxynaphthalene-2-carboxamide
CID 126378284
2-[5-bromo-2-methoxy-4-[[(3-methoxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetic acid
CID 4274415
N-[(Z)-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-methoxynaphthalene-2-carboxamide
CID 126376797
N-[(Z)-(3-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-3-methoxynaphthalene-2-carboxamide
CID 6252415
2-[4-[(E)-[(2-bromobenzoyl)hydrazinylidene]methyl]-2-chloro-6-methoxyphenoxy]acetic acid
CID 17245268
N-[(Z)-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-methoxynaphthalene-2-carboxamide
CID 126377844
N-[(Z)-[3-bromo-4-[(2S)-butan-2-yl]oxy-5-ethoxyphenyl]methylideneamino]-3-methoxynaphthalene-2-carboxamide
CID 124551216
2-[2-bromo-4-[[(2-chloropyridine-3-carbonyl)hydrazinylidene]methyl]-6-methoxyphenoxy]acetic acid
CID 3950400
N-[(Z)-[3-bromo-5-ethoxy-4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-methoxynaphthalene-2-carboxamide
CID 126377442
N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-3-hydroxynaphthalene-2-carboxamide
CID 3915998
N-[(Z)-[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-3-methoxynaphthalene-2-carboxamide
CID 126376683

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-dibromo-4-[(Z)-[(3-methoxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[2,6-dibromo-4-[(Z)-[(3-methoxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetic acid (CID 126377695) is 2-[2,6-dibromo-4-[(Z)-[(3-methoxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2,6-dibromo-4-[(Z)-[(3-methoxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2,6-dibromo-4-[(Z)-[(3-methoxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetic acid is COc1cc2ccccc2cc1C(=O)N/N=C\c1cc(Br)c(OCC(=O)O)c(Br)c1.
What is the InChIKey of 2-[2,6-dibromo-4-[(Z)-[(3-methoxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetic acid?
The InChIKey is LBRRZOQQZJRSMA-VROXFSQNSA-N. The full InChI is InChI=1S/C21H16Br2N2O5/c1-29-18-9-14-5-3-2-4-13(14)8-15(18)21(28)25-24-10-12-6-16(22)20(17(23)7-12)30-11-19(26)27/h2-10H,11H2,1H3,(H,25,28)(H,26,27)/b24-10-.
What are the key properties of 2-[2,6-dibromo-4-[(Z)-[(3-methoxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetic acid?
2-[2,6-dibromo-4-[(Z)-[(3-methoxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetic acid has a molecular weight of 536.18 g/mol, XLogP of 4.60, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-dibromo-4-[(Z)-[(3-methoxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetic acid is sourced from PubChem (CID 126377695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).