(2S)-2-(4-chlorophenyl)-2-(4-methoxyanilino)-1-[4-(2-phenylethyl)phenyl]ethanone

C29H26ClNO2 — CID 175404533

IUPAC(2S)-2-(4-chlorophenyl)-2-(4-methoxyanilino)-1-[4-(2-phenylethyl)phenyl]ethanone
SMILESCOc1ccc(N[C@H](C(=O)c2ccc(CCc3ccccc3)cc2)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C29H26ClNO2/c1-33-27-19-17-26(18-20-27)31-28(23-13-15-25(30)16-14-23)29(32)24-11-9-22(10-12-24)8-7-21-5-3-2-4-6-21/h2-6,9-20,28,31H,7-8H2,1H3/t28-/m0/s1
InChIKeyNRCSWUJHIMZVAN-NDEPHWFRSA-N
MW455.99 g/mol
LogP7.17
Rot. Bonds9

About (2S)-2-(4-chlorophenyl)-2-(4-methoxyanilino)-1-[4-(2-phenylethyl)phenyl]ethanone

(2S)-2-(4-chlorophenyl)-2-(4-methoxyanilino)-1-[4-(2-phenylethyl)phenyl]ethanone (PubChem CID 175404533) has the molecular formula C29H26ClNO2 and a molecular weight of 455.99 g/mol. Its IUPAC name is (2S)-2-(4-chlorophenyl)-2-(4-methoxyanilino)-1-[4-(2-phenylethyl)phenyl]ethanone.

Molecular Properties

Compound Name(2S)-2-(4-chlorophenyl)-2-(4-methoxyanilino)-1-[4-(2-phenylethyl)phenyl]ethanone
PubChem CID175404533
Molecular FormulaC29H26ClNO2
Molecular Weight455.99 g/mol
Exact Mass455.17
IUPAC Name(2S)-2-(4-chlorophenyl)-2-(4-methoxyanilino)-1-[4-(2-phenylethyl)phenyl]ethanone
SMILESCOc1ccc(N[C@H](C(=O)c2ccc(CCc3ccccc3)cc2)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C29H26ClNO2/c1-33-27-19-17-26(18-20-27)31-28(23-13-15-25(30)16-14-23)29(32)24-11-9-22(10-12-24)8-7-21-5-3-2-4-6-21/h2-6,9-20,28,31H,7-8H2,1H3/t28-/m0/s1
InChIKeyNRCSWUJHIMZVAN-NDEPHWFRSA-N
XLogP7.17
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.99
LogP ≤ 57.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(1S)-1-(4-methoxyanilino)-2-oxo-2-phenylethyl]benzoic acid
CID 175404529
N-[(1S)-2-(4-chlorophenyl)-1-(4-methoxyphenyl)-2-oxoethyl]benzamide
CID 102217695
ethyl (2S)-2-(4-chlorophenyl)-2-(4-methoxyanilino)acetate
CID 134946729
3-anilino-1-(4-chlorophenyl)-3-(4-methoxyphenyl)propan-1-one
CID 12996503
2-(4-chlorophenyl)-1-(1,3-dihydroisoindol-2-yl)-2-(4-methoxyanilino)ethanone
CID 46178503
N-benzyl-2-(4-fluorophenyl)-2-(4-methoxyanilino)acetamide
CID 102492656
ethyl 2-anilino-2-(4-methoxyphenyl)acetate
CID 60992586
ethyl 2-(4-methoxyanilino)-2-phenylacetate
CID 13004504
(2R)-1,2-bis(4-methoxyphenyl)-3-phenylpropan-1-one
CID 95560671
2-(4-fluorophenyl)-2-(4-methoxyanilino)acetic acid
CID 60991336
2-(4-fluorophenyl)-2-(4-methoxyanilino)-1-naphthalen-1-ylethanone
CID 175404541
methyl 2-(4-methoxyphenyl)-2-(2-phenylethylamino)acetate
CID 82344726

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-chlorophenyl)-2-(4-methoxyanilino)-1-[4-(2-phenylethyl)phenyl]ethanone?
The IUPAC name of (2S)-2-(4-chlorophenyl)-2-(4-methoxyanilino)-1-[4-(2-phenylethyl)phenyl]ethanone (CID 175404533) is (2S)-2-(4-chlorophenyl)-2-(4-methoxyanilino)-1-[4-(2-phenylethyl)phenyl]ethanone.
What is the SMILES notation for (2S)-2-(4-chlorophenyl)-2-(4-methoxyanilino)-1-[4-(2-phenylethyl)phenyl]ethanone?
The canonical SMILES for (2S)-2-(4-chlorophenyl)-2-(4-methoxyanilino)-1-[4-(2-phenylethyl)phenyl]ethanone is COc1ccc(N[C@H](C(=O)c2ccc(CCc3ccccc3)cc2)c2ccc(Cl)cc2)cc1.
What is the InChIKey of (2S)-2-(4-chlorophenyl)-2-(4-methoxyanilino)-1-[4-(2-phenylethyl)phenyl]ethanone?
The InChIKey is NRCSWUJHIMZVAN-NDEPHWFRSA-N. The full InChI is InChI=1S/C29H26ClNO2/c1-33-27-19-17-26(18-20-27)31-28(23-13-15-25(30)16-14-23)29(32)24-11-9-22(10-12-24)8-7-21-5-3-2-4-6-21/h2-6,9-20,28,31H,7-8H2,1H3/t28-/m0/s1.
What are the key properties of (2S)-2-(4-chlorophenyl)-2-(4-methoxyanilino)-1-[4-(2-phenylethyl)phenyl]ethanone?
(2S)-2-(4-chlorophenyl)-2-(4-methoxyanilino)-1-[4-(2-phenylethyl)phenyl]ethanone has a molecular weight of 455.99 g/mol, XLogP of 7.17, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-chlorophenyl)-2-(4-methoxyanilino)-1-[4-(2-phenylethyl)phenyl]ethanone is sourced from PubChem (CID 175404533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).