4-[(1S)-1-(4-methoxyanilino)-2-oxo-2-phenylethyl]benzoic acid

C22H19NO4 — CID 175404529

IUPAC4-[(1S)-1-(4-methoxyanilino)-2-oxo-2-phenylethyl]benzoic acid
SMILESCOc1ccc(N[C@H](C(=O)c2ccccc2)c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C22H19NO4/c1-27-19-13-11-18(12-14-19)23-20(21(24)16-5-3-2-4-6-16)15-7-9-17(10-8-15)22(25)26/h2-14,20,23H,1H3,(H,25,26)/t20-/m0/s1
InChIKeyBUSBBAQBNPLKCJ-FQEVSTJZSA-N
MW361.40 g/mol
LogP4.43
Rot. Bonds7

About 4-[(1S)-1-(4-methoxyanilino)-2-oxo-2-phenylethyl]benzoic acid

4-[(1S)-1-(4-methoxyanilino)-2-oxo-2-phenylethyl]benzoic acid (PubChem CID 175404529) has the molecular formula C22H19NO4 and a molecular weight of 361.40 g/mol. Its IUPAC name is 4-[(1S)-1-(4-methoxyanilino)-2-oxo-2-phenylethyl]benzoic acid.

Molecular Properties

Compound Name4-[(1S)-1-(4-methoxyanilino)-2-oxo-2-phenylethyl]benzoic acid
PubChem CID175404529
Molecular FormulaC22H19NO4
Molecular Weight361.40 g/mol
Exact Mass361.13
IUPAC Name4-[(1S)-1-(4-methoxyanilino)-2-oxo-2-phenylethyl]benzoic acid
SMILESCOc1ccc(N[C@H](C(=O)c2ccccc2)c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C22H19NO4/c1-27-19-13-11-18(12-14-19)23-20(21(24)16-5-3-2-4-6-16)15-7-9-17(10-8-15)22(25)26/h2-14,20,23H,1H3,(H,25,26)/t20-/m0/s1
InChIKeyBUSBBAQBNPLKCJ-FQEVSTJZSA-N
XLogP4.43
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(4-chlorophenyl)-2-(4-methoxyanilino)-1-[4-(2-phenylethyl)phenyl]ethanone
CID 175404533
(2S)-2-anilino-1,2-diphenylethanone
CID 36689702
(2S)-2-(4-methylanilino)-1,2-diphenylethanone
CID 36689295
2-(4-fluorophenyl)-2-(4-methoxyanilino)acetic acid
CID 60991336
N-[(1S)-2-(4-chlorophenyl)-1-(4-methoxyphenyl)-2-oxoethyl]benzamide
CID 102217695
ethyl 2-(4-methoxyanilino)-2-phenylacetate
CID 13004504
ethyl 2-anilino-2-(4-methoxyphenyl)acetate
CID 60992586
2-(4-fluorophenyl)-2-(4-methoxyanilino)-1-naphthalen-1-ylethanone
CID 175404541
1,2-diphenyl-2-[4-(trifluoromethyl)anilino]ethanone
CID 134071873
methyl 2-(4-fluorophenyl)-2-(4-methoxyanilino)acetate
CID 24814480
N-[(1R)-1-anilino-2-oxo-2-phenylethyl]-4-methoxybenzamide
CID 978963
N-(4-methoxyphenyl)-4-[[2-(methylcarbamoylamino)-2-oxo-1-phenylethyl]amino]benzamide
CID 17495973

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-(4-methoxyanilino)-2-oxo-2-phenylethyl]benzoic acid?
The IUPAC name of 4-[(1S)-1-(4-methoxyanilino)-2-oxo-2-phenylethyl]benzoic acid (CID 175404529) is 4-[(1S)-1-(4-methoxyanilino)-2-oxo-2-phenylethyl]benzoic acid.
What is the SMILES notation for 4-[(1S)-1-(4-methoxyanilino)-2-oxo-2-phenylethyl]benzoic acid?
The canonical SMILES for 4-[(1S)-1-(4-methoxyanilino)-2-oxo-2-phenylethyl]benzoic acid is COc1ccc(N[C@H](C(=O)c2ccccc2)c2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[(1S)-1-(4-methoxyanilino)-2-oxo-2-phenylethyl]benzoic acid?
The InChIKey is BUSBBAQBNPLKCJ-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H19NO4/c1-27-19-13-11-18(12-14-19)23-20(21(24)16-5-3-2-4-6-16)15-7-9-17(10-8-15)22(25)26/h2-14,20,23H,1H3,(H,25,26)/t20-/m0/s1.
What are the key properties of 4-[(1S)-1-(4-methoxyanilino)-2-oxo-2-phenylethyl]benzoic acid?
4-[(1S)-1-(4-methoxyanilino)-2-oxo-2-phenylethyl]benzoic acid has a molecular weight of 361.40 g/mol, XLogP of 4.43, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-(4-methoxyanilino)-2-oxo-2-phenylethyl]benzoic acid is sourced from PubChem (CID 175404529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).