3-(4-chloro-N-methylanilino)-2-hydroxy-3-(4-methoxyphenyl)propanoic acid

C17H18ClNO4 — CID 68546798

IUPAC3-(4-chloro-N-methylanilino)-2-hydroxy-3-(4-methoxyphenyl)propanoic acid
SMILESCOc1ccc(C(C(O)C(=O)O)N(C)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C17H18ClNO4/c1-19(13-7-5-12(18)6-8-13)15(16(20)17(21)22)11-3-9-14(23-2)10-4-11/h3-10,15-16,20H,1-2H3,(H,21,22)
InChIKeyXGDKADBJCURAFU-UHFFFAOYSA-N
MW335.79 g/mol
LogP2.97
Rot. Bonds6

About 3-(4-chloro-N-methylanilino)-2-hydroxy-3-(4-methoxyphenyl)propanoic acid

3-(4-chloro-N-methylanilino)-2-hydroxy-3-(4-methoxyphenyl)propanoic acid (PubChem CID 68546798) has the molecular formula C17H18ClNO4 and a molecular weight of 335.79 g/mol. Its IUPAC name is 3-(4-chloro-N-methylanilino)-2-hydroxy-3-(4-methoxyphenyl)propanoic acid.

Molecular Properties

Compound Name3-(4-chloro-N-methylanilino)-2-hydroxy-3-(4-methoxyphenyl)propanoic acid
PubChem CID68546798
Molecular FormulaC17H18ClNO4
Molecular Weight335.79 g/mol
Exact Mass335.09
IUPAC Name3-(4-chloro-N-methylanilino)-2-hydroxy-3-(4-methoxyphenyl)propanoic acid
SMILESCOc1ccc(C(C(O)C(=O)O)N(C)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C17H18ClNO4/c1-19(13-7-5-12(18)6-8-13)15(16(20)17(21)22)11-3-9-14(23-2)10-4-11/h3-10,15-16,20H,1-2H3,(H,21,22)
InChIKeyXGDKADBJCURAFU-UHFFFAOYSA-N
XLogP2.97
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.79
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(1R,2S)-3-amino-1-(4-chloro-N-methylanilino)-1-(4-methoxyphenyl)propan-2-ol
CID 24897265
(1S,2R)-1-(4-methoxy-N-methylanilino)-3-(methylamino)-1-phenylpropan-2-ol
CID 42629242
1-(4-chlorophenyl)-3-(4-methoxy-N-methylanilino)propan-1-ol
CID 62630498
3-amino-1-(4-methoxyphenyl)-1-(N-methylanilino)propan-2-ol
CID 24900022
(2R)-2-hydroxy-2-(4-methoxyphenyl)acetic acid
CID 6951708
(2R,3R)-3-(4-chlorophenyl)-3-hydroxy-1-(4-methoxyphenyl)-2-methylpropan-1-one
CID 102032206
2-(4-methoxy-N-methylanilino)butanedioic acid
CID 115144312
bis(4-chlorophenyl) 2-(4-methoxyphenyl)propanedioate
CID 142461311
ethane;2-hydroxy-2-(4-methoxyphenyl)acetic acid
CID 143238154
bis[4-(4-methoxy-N-methylanilino)phenyl]methanol
CID 139653192
(3R)-2-chloro-3-hydroxy-3-(4-methoxyphenyl)propanoic acid
CID 140981337
2-bromo-1-(4-chlorophenyl)-2-(4-methoxyphenyl)ethanone
CID 59486536

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-N-methylanilino)-2-hydroxy-3-(4-methoxyphenyl)propanoic acid?
The IUPAC name of 3-(4-chloro-N-methylanilino)-2-hydroxy-3-(4-methoxyphenyl)propanoic acid (CID 68546798) is 3-(4-chloro-N-methylanilino)-2-hydroxy-3-(4-methoxyphenyl)propanoic acid.
What is the SMILES notation for 3-(4-chloro-N-methylanilino)-2-hydroxy-3-(4-methoxyphenyl)propanoic acid?
The canonical SMILES for 3-(4-chloro-N-methylanilino)-2-hydroxy-3-(4-methoxyphenyl)propanoic acid is COc1ccc(C(C(O)C(=O)O)N(C)c2ccc(Cl)cc2)cc1.
What is the InChIKey of 3-(4-chloro-N-methylanilino)-2-hydroxy-3-(4-methoxyphenyl)propanoic acid?
The InChIKey is XGDKADBJCURAFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNO4/c1-19(13-7-5-12(18)6-8-13)15(16(20)17(21)22)11-3-9-14(23-2)10-4-11/h3-10,15-16,20H,1-2H3,(H,21,22).
What are the key properties of 3-(4-chloro-N-methylanilino)-2-hydroxy-3-(4-methoxyphenyl)propanoic acid?
3-(4-chloro-N-methylanilino)-2-hydroxy-3-(4-methoxyphenyl)propanoic acid has a molecular weight of 335.79 g/mol, XLogP of 2.97, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-N-methylanilino)-2-hydroxy-3-(4-methoxyphenyl)propanoic acid is sourced from PubChem (CID 68546798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).