2-(3-chloro-4-methoxyphenyl)-2-[[(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]amino]acetic acid

C17H17ClFNO4 — CID 167958176

IUPAC2-(3-chloro-4-methoxyphenyl)-2-[[(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]amino]acetic acid
SMILESCOc1ccc(C(NC[C@H](O)c2ccccc2F)C(=O)O)cc1Cl
InChIInChI=1S/C17H17ClFNO4/c1-24-15-7-6-10(8-12(15)18)16(17(22)23)20-9-14(21)11-4-2-3-5-13(11)19/h2-8,14,16,20-21H,9H2,1H3,(H,22,23)/t14-,16?/m0/s1
InChIKeyPJDRDWCWHRINPU-LBAUFKAWSA-N
MW353.78 g/mol
LogP2.94
Rot. Bonds7

About 2-(3-chloro-4-methoxyphenyl)-2-[[(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]amino]acetic acid

2-(3-chloro-4-methoxyphenyl)-2-[[(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]amino]acetic acid (PubChem CID 167958176) has the molecular formula C17H17ClFNO4 and a molecular weight of 353.78 g/mol. Its IUPAC name is 2-(3-chloro-4-methoxyphenyl)-2-[[(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]amino]acetic acid.

Molecular Properties

Compound Name2-(3-chloro-4-methoxyphenyl)-2-[[(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]amino]acetic acid
PubChem CID167958176
Molecular FormulaC17H17ClFNO4
Molecular Weight353.78 g/mol
Exact Mass353.08
IUPAC Name2-(3-chloro-4-methoxyphenyl)-2-[[(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]amino]acetic acid
SMILESCOc1ccc(C(NC[C@H](O)c2ccccc2F)C(=O)O)cc1Cl
InChIInChI=1S/C17H17ClFNO4/c1-24-15-7-6-10(8-12(15)18)16(17(22)23)20-9-14(21)11-4-2-3-5-13(11)19/h2-8,14,16,20-21H,9H2,1H3,(H,22,23)/t14-,16?/m0/s1
InChIKeyPJDRDWCWHRINPU-LBAUFKAWSA-N
XLogP2.94
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.78
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-chloro-4-methoxyphenyl)-1-(2-fluorophenyl)-N-methylmethanamine
CID 43480952
2-(3-chloro-4-methoxyphenyl)-2-(3-fluoroanilino)acetic acid
CID 65026525
2-(3-chloro-4-methoxyphenyl)-2-(2-methylanilino)acetic acid
CID 65026303
2-(3-chloro-4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)acetic acid
CID 103690041
3-[[2-(2-fluorophenyl)-2-hydroxyethyl]amino]-N-(2-methoxyphenyl)butanamide
CID 110901250
2-anilino-2-(3-chloro-4-methoxyphenyl)acetamide
CID 65026961
(3-chloro-4-methoxyphenyl)-(2,6-difluorophenyl)methanol
CID 61099841
2-(3-chloro-4-methoxyphenyl)-2-(3-methylanilino)acetic acid
CID 65026414
N-[(2-chloro-3-fluorophenyl)-(3-chloro-4-methoxyphenyl)methyl]ethanamine
CID 81454945
2-(3-chloro-4-methoxyphenyl)-2-(2-methoxyethylamino)acetamide
CID 65026801
2-(3-chloro-4-methoxyphenyl)-2-ethoxyacetic acid
CID 116769331
2-(2-fluoroanilino)-2-(4-methoxy-3-methylphenyl)acetic acid
CID 62132447

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-methoxyphenyl)-2-[[(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]amino]acetic acid?
The IUPAC name of 2-(3-chloro-4-methoxyphenyl)-2-[[(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]amino]acetic acid (CID 167958176) is 2-(3-chloro-4-methoxyphenyl)-2-[[(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]amino]acetic acid.
What is the SMILES notation for 2-(3-chloro-4-methoxyphenyl)-2-[[(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]amino]acetic acid?
The canonical SMILES for 2-(3-chloro-4-methoxyphenyl)-2-[[(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]amino]acetic acid is COc1ccc(C(NC[C@H](O)c2ccccc2F)C(=O)O)cc1Cl.
What is the InChIKey of 2-(3-chloro-4-methoxyphenyl)-2-[[(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]amino]acetic acid?
The InChIKey is PJDRDWCWHRINPU-LBAUFKAWSA-N. The full InChI is InChI=1S/C17H17ClFNO4/c1-24-15-7-6-10(8-12(15)18)16(17(22)23)20-9-14(21)11-4-2-3-5-13(11)19/h2-8,14,16,20-21H,9H2,1H3,(H,22,23)/t14-,16?/m0/s1.
What are the key properties of 2-(3-chloro-4-methoxyphenyl)-2-[[(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]amino]acetic acid?
2-(3-chloro-4-methoxyphenyl)-2-[[(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]amino]acetic acid has a molecular weight of 353.78 g/mol, XLogP of 2.94, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-methoxyphenyl)-2-[[(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]amino]acetic acid is sourced from PubChem (CID 167958176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).