2-[2-[3,5-bis(methoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridin-4-yl]-4-bromophenoxy]acetic acid

C19H20BrNO7 — CID 18948972

IUPAC2-[2-[3,5-bis(methoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridin-4-yl]-4-bromophenoxy]acetic acid
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cc(Br)ccc1OCC(=O)O
InChIInChI=1S/C19H20BrNO7/c1-9-15(18(24)26-3)17(16(10(2)21-9)19(25)27-4)12-7-11(20)5-6-13(12)28-8-14(22)23/h5-7,17,21H,8H2,1-4H3,(H,22,23)
InChIKeyQDPUGDWKMNKCSA-UHFFFAOYSA-N
MW454.27 g/mol
LogP2.49
Rot. Bonds6

About 2-[2-[3,5-bis(methoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridin-4-yl]-4-bromophenoxy]acetic acid

2-[2-[3,5-bis(methoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridin-4-yl]-4-bromophenoxy]acetic acid (PubChem CID 18948972) has the molecular formula C19H20BrNO7 and a molecular weight of 454.27 g/mol. Its IUPAC name is 2-[2-[3,5-bis(methoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridin-4-yl]-4-bromophenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[3,5-bis(methoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridin-4-yl]-4-bromophenoxy]acetic acid
PubChem CID18948972
Molecular FormulaC19H20BrNO7
Molecular Weight454.27 g/mol
Exact Mass453.04
IUPAC Name2-[2-[3,5-bis(methoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridin-4-yl]-4-bromophenoxy]acetic acid
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cc(Br)ccc1OCC(=O)O
InChIInChI=1S/C19H20BrNO7/c1-9-15(18(24)26-3)17(16(10(2)21-9)19(25)27-4)12-7-11(20)5-6-13(12)28-8-14(22)23/h5-7,17,21H,8H2,1-4H3,(H,22,23)
InChIKeyQDPUGDWKMNKCSA-UHFFFAOYSA-N
XLogP2.49
TPSA111.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.27
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

dimethyl 4-[2-(2-amino-2-oxoethoxy)-5-bromophenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 1302542
2-[4-bromo-2-(3-methoxycarbonyl-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridin-4-yl)phenoxy]acetic acid
CID 4588254
5-O-ethyl 3-O-methyl (4R)-4-[5-bromo-2-(difluoromethoxy)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 32629663
methyl 4-(5-bromo-2-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2906910
methyl (4S)-4-(5-bromo-2-ethoxyphenyl)-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate
CID 1365154
methyl (4R)-4-[5-bromo-2-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 27136522
ethyl (4R)-4-(5-bromo-2-ethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1242136
2-[5-bromo-2-methoxy-4-(5-methoxycarbonyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl)phenoxy]acetic acid
CID 2958371
methyl (4R)-4-(5-bromo-2-propan-2-yloxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1017802
2-[2-(3-methoxycarbonyl-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridin-4-yl)phenoxy]acetic acid
CID 2890287
methyl 4-(5-bromo-2-cyclopentyloxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2960402
2-(4-bromo-2-cyclohexylphenoxy)acetic acid
CID 160908207

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3,5-bis(methoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridin-4-yl]-4-bromophenoxy]acetic acid?
The IUPAC name of 2-[2-[3,5-bis(methoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridin-4-yl]-4-bromophenoxy]acetic acid (CID 18948972) is 2-[2-[3,5-bis(methoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridin-4-yl]-4-bromophenoxy]acetic acid.
What is the SMILES notation for 2-[2-[3,5-bis(methoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridin-4-yl]-4-bromophenoxy]acetic acid?
The canonical SMILES for 2-[2-[3,5-bis(methoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridin-4-yl]-4-bromophenoxy]acetic acid is COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cc(Br)ccc1OCC(=O)O.
What is the InChIKey of 2-[2-[3,5-bis(methoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridin-4-yl]-4-bromophenoxy]acetic acid?
The InChIKey is QDPUGDWKMNKCSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrNO7/c1-9-15(18(24)26-3)17(16(10(2)21-9)19(25)27-4)12-7-11(20)5-6-13(12)28-8-14(22)23/h5-7,17,21H,8H2,1-4H3,(H,22,23).
What are the key properties of 2-[2-[3,5-bis(methoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridin-4-yl]-4-bromophenoxy]acetic acid?
2-[2-[3,5-bis(methoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridin-4-yl]-4-bromophenoxy]acetic acid has a molecular weight of 454.27 g/mol, XLogP of 2.49, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3,5-bis(methoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridin-4-yl]-4-bromophenoxy]acetic acid is sourced from PubChem (CID 18948972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).