(2S)-2-(4-methoxyphenyl)-3-phenyliminoinden-1-one

C22H17NO2 — CID 124542757

IUPAC(2S)-2-(4-methoxyphenyl)-3-phenyliminoinden-1-one
SMILESCOc1ccc([C@@H]2C(=O)c3ccccc3/C2=N\c2ccccc2)cc1
InChIInChI=1S/C22H17NO2/c1-25-17-13-11-15(12-14-17)20-21(23-16-7-3-2-4-8-16)18-9-5-6-10-19(18)22(20)24/h2-14,20H,1H3/b23-21+/t20-/m0/s1
InChIKeyNGUAYWNKFJKPRH-SSRRSSPNSA-N
MW327.38 g/mol
LogP4.80
Rot. Bonds3

About (2S)-2-(4-methoxyphenyl)-3-phenyliminoinden-1-one

(2S)-2-(4-methoxyphenyl)-3-phenyliminoinden-1-one (PubChem CID 124542757) has the molecular formula C22H17NO2 and a molecular weight of 327.38 g/mol. Its IUPAC name is (2S)-2-(4-methoxyphenyl)-3-phenyliminoinden-1-one.

Molecular Properties

Compound Name(2S)-2-(4-methoxyphenyl)-3-phenyliminoinden-1-one
PubChem CID124542757
Molecular FormulaC22H17NO2
Molecular Weight327.38 g/mol
Exact Mass327.13
IUPAC Name(2S)-2-(4-methoxyphenyl)-3-phenyliminoinden-1-one
SMILESCOc1ccc([C@@H]2C(=O)c3ccccc3/C2=N\c2ccccc2)cc1
InChIInChI=1S/C22H17NO2/c1-25-17-13-11-15(12-14-17)20-21(23-16-7-3-2-4-8-16)18-9-5-6-10-19(18)22(20)24/h2-14,20H,1H3/b23-21+/t20-/m0/s1
InChIKeyNGUAYWNKFJKPRH-SSRRSSPNSA-N
XLogP4.80
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-(4-bromophenyl)imino-2-(4-methoxyphenyl)inden-1-one
CID 2847560
(2S)-3-methylimino-2-phenylinden-1-one
CID 124846160
3-methylimino-2-phenylinden-1-one
CID 91824479
3-(4-methoxyphenyl)-N-phenyl-3H-2-benzothiophen-1-imine
CID 122231507
2-(4-propan-2-yloxyphenyl)indene-1,3-dione
CID 159652918
2-(4-ethoxyphenyl)indene-1,3-dione
CID 622331
5-hydroxy-2-(4-methoxyphenyl)indene-1,3-dione
CID 22600577
1-(2-methoxyethyl)-4-(4-methoxyphenyl)imino-3-phenyl-5-sulfanylidenepyrrolidin-2-one
CID 91558880
12-(4-methoxyphenyl)-2-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene-10,14-dione
CID 21177329
(2S,2aS,8aR)-2-(4-methoxyphenyl)-1,2,2a,8a-tetrahydrocyclobuta[b]naphthalene-3,8-dione
CID 102247086
1-[(6-amino-3-pyridinyl)methyl]-3-(4-methoxyphenyl)imino-4-phenylpyrrolidine-2,5-dione
CID 91284009
(2S,3S)-3-amino-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one
CID 94052387

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-methoxyphenyl)-3-phenyliminoinden-1-one?
The IUPAC name of (2S)-2-(4-methoxyphenyl)-3-phenyliminoinden-1-one (CID 124542757) is (2S)-2-(4-methoxyphenyl)-3-phenyliminoinden-1-one.
What is the SMILES notation for (2S)-2-(4-methoxyphenyl)-3-phenyliminoinden-1-one?
The canonical SMILES for (2S)-2-(4-methoxyphenyl)-3-phenyliminoinden-1-one is COc1ccc([C@@H]2C(=O)c3ccccc3/C2=N\c2ccccc2)cc1.
What is the InChIKey of (2S)-2-(4-methoxyphenyl)-3-phenyliminoinden-1-one?
The InChIKey is NGUAYWNKFJKPRH-SSRRSSPNSA-N. The full InChI is InChI=1S/C22H17NO2/c1-25-17-13-11-15(12-14-17)20-21(23-16-7-3-2-4-8-16)18-9-5-6-10-19(18)22(20)24/h2-14,20H,1H3/b23-21+/t20-/m0/s1.
What are the key properties of (2S)-2-(4-methoxyphenyl)-3-phenyliminoinden-1-one?
(2S)-2-(4-methoxyphenyl)-3-phenyliminoinden-1-one has a molecular weight of 327.38 g/mol, XLogP of 4.80, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-methoxyphenyl)-3-phenyliminoinden-1-one is sourced from PubChem (CID 124542757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).