(2-methoxy-4-methoxycarbonylphenyl) 5-bromopyridine-3-carboxylate

C15H12BrNO5 — CID 18076718

IUPAC(2-methoxy-4-methoxycarbonylphenyl) 5-bromopyridine-3-carboxylate
SMILESCOC(=O)c1ccc(OC(=O)c2cncc(Br)c2)c(OC)c1
InChIInChI=1S/C15H12BrNO5/c1-20-13-6-9(14(18)21-2)3-4-12(13)22-15(19)10-5-11(16)8-17-7-10/h3-8H,1-2H3
InChIKeyKFQDEIUCVYCNOG-UHFFFAOYSA-N
MW366.17 g/mol
LogP2.86
Rot. Bonds4

About (2-methoxy-4-methoxycarbonylphenyl) 5-bromopyridine-3-carboxylate

(2-methoxy-4-methoxycarbonylphenyl) 5-bromopyridine-3-carboxylate (PubChem CID 18076718) has the molecular formula C15H12BrNO5 and a molecular weight of 366.17 g/mol. Its IUPAC name is (2-methoxy-4-methoxycarbonylphenyl) 5-bromopyridine-3-carboxylate.

Molecular Properties

Compound Name(2-methoxy-4-methoxycarbonylphenyl) 5-bromopyridine-3-carboxylate
PubChem CID18076718
Molecular FormulaC15H12BrNO5
Molecular Weight366.17 g/mol
Exact Mass364.99
IUPAC Name(2-methoxy-4-methoxycarbonylphenyl) 5-bromopyridine-3-carboxylate
SMILESCOC(=O)c1ccc(OC(=O)c2cncc(Br)c2)c(OC)c1
InChIInChI=1S/C15H12BrNO5/c1-20-13-6-9(14(18)21-2)3-4-12(13)22-15(19)10-5-11(16)8-17-7-10/h3-8H,1-2H3
InChIKeyKFQDEIUCVYCNOG-UHFFFAOYSA-N
XLogP2.86
TPSA74.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.17
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

methyl 3-methoxy-4-(4-methylsulfanylbenzoyl)oxybenzoate
CID 18189723
(4-acetyl-2-methoxyphenyl) 4-bromobenzoate
CID 7658775
(2-methoxy-4-methoxycarbonylphenyl) furan-3-carboxylate
CID 31849790
propyl 4-(4-bromobenzoyl)oxy-3-methoxybenzoate
CID 7311948
(4-acetylphenyl) 5-bromopyridine-3-carboxylate
CID 3260488
methyl 4-[(5-bromo-3-pyridinyl)sulfanyl]benzoate
CID 168792201
(2-bromo-4,5-dimethoxyphenyl)-(5-bromo-3-pyridinyl)methanone
CID 43338956
(2,6-dimethylphenyl) 5-bromopyridine-3-carboxylate
CID 8765718
(2-phenylphenyl) 5-bromopyridine-3-carboxylate
CID 2402613
methyl 3-methoxy-4-[3-(2-methoxy-4-methoxycarbonylphenoxy)propoxy]benzoate
CID 15167932
dimethyl pyridine-3,5-dicarboxylate;hydrochloride
CID 67354449
(3,5-dimethylphenyl) 5-bromopyridine-3-carboxylate
CID 18075287

Frequently Asked Questions

What is the IUPAC name of (2-methoxy-4-methoxycarbonylphenyl) 5-bromopyridine-3-carboxylate?
The IUPAC name of (2-methoxy-4-methoxycarbonylphenyl) 5-bromopyridine-3-carboxylate (CID 18076718) is (2-methoxy-4-methoxycarbonylphenyl) 5-bromopyridine-3-carboxylate.
What is the SMILES notation for (2-methoxy-4-methoxycarbonylphenyl) 5-bromopyridine-3-carboxylate?
The canonical SMILES for (2-methoxy-4-methoxycarbonylphenyl) 5-bromopyridine-3-carboxylate is COC(=O)c1ccc(OC(=O)c2cncc(Br)c2)c(OC)c1.
What is the InChIKey of (2-methoxy-4-methoxycarbonylphenyl) 5-bromopyridine-3-carboxylate?
The InChIKey is KFQDEIUCVYCNOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrNO5/c1-20-13-6-9(14(18)21-2)3-4-12(13)22-15(19)10-5-11(16)8-17-7-10/h3-8H,1-2H3.
What are the key properties of (2-methoxy-4-methoxycarbonylphenyl) 5-bromopyridine-3-carboxylate?
(2-methoxy-4-methoxycarbonylphenyl) 5-bromopyridine-3-carboxylate has a molecular weight of 366.17 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxy-4-methoxycarbonylphenyl) 5-bromopyridine-3-carboxylate is sourced from PubChem (CID 18076718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).