3-[2-[2,3-bis(methoxycarbonyl)azepin-1-yl]-4-bromophenyl]prop-2-enoic acid

C19H16BrNO6 — CID 168646680

IUPAC3-[2-[2,3-bis(methoxycarbonyl)azepin-1-yl]-4-bromophenyl]prop-2-enoic acid
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cc(Br)ccc2C=CC(=O)O)C=CC=C1
InChIInChI=1S/C19H16BrNO6/c1-26-18(24)14-5-3-4-10-21(17(14)19(25)27-2)15-11-13(20)8-6-12(15)7-9-16(22)23/h3-11H,1-2H3,(H,22,23)
InChIKeyMVCUPTWVIMGGHU-UHFFFAOYSA-N
MW434.24 g/mol
LogP3.04
Rot. Bonds5

About 3-[2-[2,3-bis(methoxycarbonyl)azepin-1-yl]-4-bromophenyl]prop-2-enoic acid

3-[2-[2,3-bis(methoxycarbonyl)azepin-1-yl]-4-bromophenyl]prop-2-enoic acid (PubChem CID 168646680) has the molecular formula C19H16BrNO6 and a molecular weight of 434.24 g/mol. Its IUPAC name is 3-[2-[2,3-bis(methoxycarbonyl)azepin-1-yl]-4-bromophenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-[2,3-bis(methoxycarbonyl)azepin-1-yl]-4-bromophenyl]prop-2-enoic acid
PubChem CID168646680
Molecular FormulaC19H16BrNO6
Molecular Weight434.24 g/mol
Exact Mass433.02
IUPAC Name3-[2-[2,3-bis(methoxycarbonyl)azepin-1-yl]-4-bromophenyl]prop-2-enoic acid
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cc(Br)ccc2C=CC(=O)O)C=CC=C1
InChIInChI=1S/C19H16BrNO6/c1-26-18(24)14-5-3-4-10-21(17(14)19(25)27-2)15-11-13(20)8-6-12(15)7-9-16(22)23/h3-11H,1-2H3,(H,22,23)
InChIKeyMVCUPTWVIMGGHU-UHFFFAOYSA-N
XLogP3.04
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.24
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

dimethyl 1-(5-bromo-2-morpholin-4-ylphenyl)azepine-2,3-dicarboxylate
CID 168649994
dimethyl 1-(5-bromo-3-methoxycarbonyl-2-methylphenyl)azepine-2,3-dicarboxylate
CID 168646039
dimethyl 1-(2-bromophenyl)azepine-2,3-dicarboxylate
CID 168646179
dimethyl 1-(2-bromo-5-methoxyphenyl)azepine-2,3-dicarboxylate
CID 168646060
dimethyl 1-[5-bromo-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]phenyl]azepine-2,3-dicarboxylate
CID 168650253
dimethyl 1-(4-bromo-2,6-difluorophenyl)azepine-2,3-dicarboxylate
CID 168601215
3-[2-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-4-bromophenyl]prop-2-enoic acid
CID 168632161
dimethyl 1-(2-bromo-4-fluoro-5-methylphenyl)azepine-2,3-dicarboxylate
CID 168650322
dimethyl 1-(3-bromo-2-sulfanylphenyl)azepine-2,3-dicarboxylate
CID 168647940
dimethyl 1-(4-bromo-2,3-dichlorophenyl)azepine-2,3-dicarboxylate
CID 168646146
dimethyl 1-(2-hydroxyphenyl)azepine-2,3-dicarboxylate
CID 168600958
dimethyl 1-(2-acetylphenyl)azepine-2,3-dicarboxylate
CID 168601435

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2,3-bis(methoxycarbonyl)azepin-1-yl]-4-bromophenyl]prop-2-enoic acid?
The IUPAC name of 3-[2-[2,3-bis(methoxycarbonyl)azepin-1-yl]-4-bromophenyl]prop-2-enoic acid (CID 168646680) is 3-[2-[2,3-bis(methoxycarbonyl)azepin-1-yl]-4-bromophenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-[2,3-bis(methoxycarbonyl)azepin-1-yl]-4-bromophenyl]prop-2-enoic acid?
The canonical SMILES for 3-[2-[2,3-bis(methoxycarbonyl)azepin-1-yl]-4-bromophenyl]prop-2-enoic acid is COC(=O)C1=C(C(=O)OC)N(c2cc(Br)ccc2C=CC(=O)O)C=CC=C1.
What is the InChIKey of 3-[2-[2,3-bis(methoxycarbonyl)azepin-1-yl]-4-bromophenyl]prop-2-enoic acid?
The InChIKey is MVCUPTWVIMGGHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrNO6/c1-26-18(24)14-5-3-4-10-21(17(14)19(25)27-2)15-11-13(20)8-6-12(15)7-9-16(22)23/h3-11H,1-2H3,(H,22,23).
What are the key properties of 3-[2-[2,3-bis(methoxycarbonyl)azepin-1-yl]-4-bromophenyl]prop-2-enoic acid?
3-[2-[2,3-bis(methoxycarbonyl)azepin-1-yl]-4-bromophenyl]prop-2-enoic acid has a molecular weight of 434.24 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2,3-bis(methoxycarbonyl)azepin-1-yl]-4-bromophenyl]prop-2-enoic acid is sourced from PubChem (CID 168646680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).