(2S)-2-[(R)-(4-bromoanilino)-(2,4-dimethoxyphenyl)methyl]-2H-furan-5-one

C19H18BrNO4 — CID 134839260

IUPAC(2S)-2-[(R)-(4-bromoanilino)-(2,4-dimethoxyphenyl)methyl]-2H-furan-5-one
SMILESCOc1ccc([C@@H](Nc2ccc(Br)cc2)[C@@H]2C=CC(=O)O2)c(OC)c1
InChIInChI=1S/C19H18BrNO4/c1-23-14-7-8-15(17(11-14)24-2)19(16-9-10-18(22)25-16)21-13-5-3-12(20)4-6-13/h3-11,16,19,21H,1-2H3/t16-,19+/m0/s1
InChIKeyDRJXNACGIUNKOP-QFBILLFUSA-N
MW404.26 g/mol
LogP4.10
Rot. Bonds6

About (2S)-2-[(R)-(4-bromoanilino)-(2,4-dimethoxyphenyl)methyl]-2H-furan-5-one

(2S)-2-[(R)-(4-bromoanilino)-(2,4-dimethoxyphenyl)methyl]-2H-furan-5-one (PubChem CID 134839260) has the molecular formula C19H18BrNO4 and a molecular weight of 404.26 g/mol. Its IUPAC name is (2S)-2-[(R)-(4-bromoanilino)-(2,4-dimethoxyphenyl)methyl]-2H-furan-5-one.

Molecular Properties

Compound Name(2S)-2-[(R)-(4-bromoanilino)-(2,4-dimethoxyphenyl)methyl]-2H-furan-5-one
PubChem CID134839260
Molecular FormulaC19H18BrNO4
Molecular Weight404.26 g/mol
Exact Mass403.04
IUPAC Name(2S)-2-[(R)-(4-bromoanilino)-(2,4-dimethoxyphenyl)methyl]-2H-furan-5-one
SMILESCOc1ccc([C@@H](Nc2ccc(Br)cc2)[C@@H]2C=CC(=O)O2)c(OC)c1
InChIInChI=1S/C19H18BrNO4/c1-23-14-7-8-15(17(11-14)24-2)19(16-9-10-18(22)25-16)21-13-5-3-12(20)4-6-13/h3-11,16,19,21H,1-2H3/t16-,19+/m0/s1
InChIKeyDRJXNACGIUNKOP-QFBILLFUSA-N
XLogP4.10
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.26
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-bromo-N-[1-(2,4-dimethoxyphenyl)ethyl]aniline
CID 43194565
(2S)-2-(2,4-dimethoxyphenoxy)-2H-furan-5-one
CID 100965739
2-(4-bromoanilino)-2-(2,5-dimethoxyphenyl)ethanol
CID 61048862
1,4-dibromo-2-[chloro-(2,4-dimethoxyphenyl)methyl]benzene
CID 63429476
5-[(4-bromoanilino)-(4-methoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione
CID 21231607
(2S)-2-[[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-(4-methoxyanilino)methyl]-2H-furan-5-one
CID 102268013
N-[(2,4-dimethoxyphenyl)-di(propan-2-yloxy)phosphorylmethyl]-4-methoxyaniline
CID 21210947
1-(4-bromophenyl)-2,4-dimethoxybenzene
CID 83666366
(3S)-3-(4-bromoanilino)-1-(2,4-dimethoxyphenyl)pyrrolidine-2,5-dione
CID 51860153
4-bromo-1-[1-bromo-2-(4-methoxyphenyl)ethyl]-2-methoxybenzene
CID 115370103
2-[bromo-(4-bromo-2-methoxyphenyl)methyl]-1,4-dimethoxybenzene
CID 115369851
2-bromo-5-[chloro-(2,4-dimethoxyphenyl)methyl]furan
CID 61086394

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(R)-(4-bromoanilino)-(2,4-dimethoxyphenyl)methyl]-2H-furan-5-one?
The IUPAC name of (2S)-2-[(R)-(4-bromoanilino)-(2,4-dimethoxyphenyl)methyl]-2H-furan-5-one (CID 134839260) is (2S)-2-[(R)-(4-bromoanilino)-(2,4-dimethoxyphenyl)methyl]-2H-furan-5-one.
What is the SMILES notation for (2S)-2-[(R)-(4-bromoanilino)-(2,4-dimethoxyphenyl)methyl]-2H-furan-5-one?
The canonical SMILES for (2S)-2-[(R)-(4-bromoanilino)-(2,4-dimethoxyphenyl)methyl]-2H-furan-5-one is COc1ccc([C@@H](Nc2ccc(Br)cc2)[C@@H]2C=CC(=O)O2)c(OC)c1.
What is the InChIKey of (2S)-2-[(R)-(4-bromoanilino)-(2,4-dimethoxyphenyl)methyl]-2H-furan-5-one?
The InChIKey is DRJXNACGIUNKOP-QFBILLFUSA-N. The full InChI is InChI=1S/C19H18BrNO4/c1-23-14-7-8-15(17(11-14)24-2)19(16-9-10-18(22)25-16)21-13-5-3-12(20)4-6-13/h3-11,16,19,21H,1-2H3/t16-,19+/m0/s1.
What are the key properties of (2S)-2-[(R)-(4-bromoanilino)-(2,4-dimethoxyphenyl)methyl]-2H-furan-5-one?
(2S)-2-[(R)-(4-bromoanilino)-(2,4-dimethoxyphenyl)methyl]-2H-furan-5-one has a molecular weight of 404.26 g/mol, XLogP of 4.10, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(R)-(4-bromoanilino)-(2,4-dimethoxyphenyl)methyl]-2H-furan-5-one is sourced from PubChem (CID 134839260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).