(4-nitrophenyl)methyl 4-[(2,6-dibromo-4-methylphenoxy)methyl]benzoate

C22H17Br2NO5 — CID 2383767

IUPAC(4-nitrophenyl)methyl 4-[(2,6-dibromo-4-methylphenoxy)methyl]benzoate
SMILESCc1cc(Br)c(OCc2ccc(C(=O)OCc3ccc([N+](=O)[O-])cc3)cc2)c(Br)c1
InChIInChI=1S/C22H17Br2NO5/c1-14-10-19(23)21(20(24)11-14)29-12-15-2-6-17(7-3-15)22(26)30-13-16-4-8-18(9-5-16)25(27)28/h2-11H,12-13H2,1H3
InChIKeyYHKSFBHBRHIPRV-UHFFFAOYSA-N
MW535.19 g/mol
LogP6.36
Rot. Bonds7

About (4-nitrophenyl)methyl 4-[(2,6-dibromo-4-methylphenoxy)methyl]benzoate

(4-nitrophenyl)methyl 4-[(2,6-dibromo-4-methylphenoxy)methyl]benzoate (PubChem CID 2383767) has the molecular formula C22H17Br2NO5 and a molecular weight of 535.19 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 4-[(2,6-dibromo-4-methylphenoxy)methyl]benzoate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl 4-[(2,6-dibromo-4-methylphenoxy)methyl]benzoate
PubChem CID2383767
Molecular FormulaC22H17Br2NO5
Molecular Weight535.19 g/mol
Exact Mass532.95
IUPAC Name(4-nitrophenyl)methyl 4-[(2,6-dibromo-4-methylphenoxy)methyl]benzoate
SMILESCc1cc(Br)c(OCc2ccc(C(=O)OCc3ccc([N+](=O)[O-])cc3)cc2)c(Br)c1
InChIInChI=1S/C22H17Br2NO5/c1-14-10-19(23)21(20(24)11-14)29-12-15-2-6-17(7-3-15)22(26)30-13-16-4-8-18(9-5-16)25(27)28/h2-11H,12-13H2,1H3
InChIKeyYHKSFBHBRHIPRV-UHFFFAOYSA-N
XLogP6.36
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.19
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-(4-nitrophenyl)-2-oxoethyl] 4-[(2,6-dibromo-4-methylphenoxy)methyl]benzoate
CID 2388389
(4-nitrophenyl)methyl 4-[(4-bromophenoxy)methyl]benzoate
CID 126184969
4-[(4-nitrobenzoyl)oxymethyl]benzoic acid
CID 126210852
(4-tert-butylphenyl)methyl 4-nitrobenzoate
CID 976076
(4-amino-3-cyano-2-oxopent-3-enyl) 4-[(2,6-dibromo-4-methylphenoxy)methyl]benzoate
CID 5007598
(4-methylphenyl)methyl 3,5-dinitrobenzoate
CID 101152579
(Z)-3-[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 126051431
prop-2-ynyl 3-bromo-5-chloro-4-[(4-nitrophenyl)methoxy]benzoate
CID 91686011
(4-nitrophenyl)methyl 3,4,5-triethoxybenzoate
CID 3446205
[3-(4-nitrophenoxy)phenyl]methyl 4-[(3-methylphenoxy)methyl]benzoate
CID 126183545
(4-nitrophenyl)methyl 4-phenylbenzoate
CID 2418222
(4-nitrophenyl)methyl 3-methoxy-4-phenylmethoxybenzoate
CID 2454256

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl 4-[(2,6-dibromo-4-methylphenoxy)methyl]benzoate?
The IUPAC name of (4-nitrophenyl)methyl 4-[(2,6-dibromo-4-methylphenoxy)methyl]benzoate (CID 2383767) is (4-nitrophenyl)methyl 4-[(2,6-dibromo-4-methylphenoxy)methyl]benzoate.
What is the SMILES notation for (4-nitrophenyl)methyl 4-[(2,6-dibromo-4-methylphenoxy)methyl]benzoate?
The canonical SMILES for (4-nitrophenyl)methyl 4-[(2,6-dibromo-4-methylphenoxy)methyl]benzoate is Cc1cc(Br)c(OCc2ccc(C(=O)OCc3ccc([N+](=O)[O-])cc3)cc2)c(Br)c1.
What is the InChIKey of (4-nitrophenyl)methyl 4-[(2,6-dibromo-4-methylphenoxy)methyl]benzoate?
The InChIKey is YHKSFBHBRHIPRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Br2NO5/c1-14-10-19(23)21(20(24)11-14)29-12-15-2-6-17(7-3-15)22(26)30-13-16-4-8-18(9-5-16)25(27)28/h2-11H,12-13H2,1H3.
What are the key properties of (4-nitrophenyl)methyl 4-[(2,6-dibromo-4-methylphenoxy)methyl]benzoate?
(4-nitrophenyl)methyl 4-[(2,6-dibromo-4-methylphenoxy)methyl]benzoate has a molecular weight of 535.19 g/mol, XLogP of 6.36, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl 4-[(2,6-dibromo-4-methylphenoxy)methyl]benzoate is sourced from PubChem (CID 2383767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).