(1Z)-4-(3-methylphenoxy)-1-(1,3,3-trimethylindol-2-ylidene)butan-2-one

C22H25NO2 — CID 2402652

IUPAC(1Z)-4-(3-methylphenoxy)-1-(1,3,3-trimethylindol-2-ylidene)butan-2-one
SMILESCc1cccc(OCCC(=O)/C=C2\N(C)c3ccccc3C2(C)C)c1
InChIInChI=1S/C22H25NO2/c1-16-8-7-9-18(14-16)25-13-12-17(24)15-21-22(2,3)19-10-5-6-11-20(19)23(21)4/h5-11,14-15H,12-13H2,1-4H3/b21-15-
InChIKeyACDNTPZZCWZHRY-QNGOZBTKSA-N
MW335.45 g/mol
LogP4.64
Rot. Bonds5

About (1Z)-4-(3-methylphenoxy)-1-(1,3,3-trimethylindol-2-ylidene)butan-2-one

(1Z)-4-(3-methylphenoxy)-1-(1,3,3-trimethylindol-2-ylidene)butan-2-one (PubChem CID 2402652) has the molecular formula C22H25NO2 and a molecular weight of 335.45 g/mol. Its IUPAC name is (1Z)-4-(3-methylphenoxy)-1-(1,3,3-trimethylindol-2-ylidene)butan-2-one.

Molecular Properties

Compound Name(1Z)-4-(3-methylphenoxy)-1-(1,3,3-trimethylindol-2-ylidene)butan-2-one
PubChem CID2402652
Molecular FormulaC22H25NO2
Molecular Weight335.45 g/mol
Exact Mass335.19
IUPAC Name(1Z)-4-(3-methylphenoxy)-1-(1,3,3-trimethylindol-2-ylidene)butan-2-one
SMILESCc1cccc(OCCC(=O)/C=C2\N(C)c3ccccc3C2(C)C)c1
InChIInChI=1S/C22H25NO2/c1-16-8-7-9-18(14-16)25-13-12-17(24)15-21-22(2,3)19-10-5-6-11-20(19)23(21)4/h5-11,14-15H,12-13H2,1-4H3/b21-15-
InChIKeyACDNTPZZCWZHRY-QNGOZBTKSA-N
XLogP4.64
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(3Z)-1-(3-bromophenoxy)-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one
CID 2341763
[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 3-(4-methylphenoxy)propanoate
CID 7840499
N-[3-[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propoxy]phenyl]acetamide
CID 3936401
ethyl 2-(1,3,3-trimethylindol-2-ylidene)acetate
CID 3275142
[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-[(3-methylbenzoyl)amino]propanoate
CID 42899413
[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-(2,5-dimethylphenyl)sulfanylacetate
CID 23796798
4-methoxy-N-methyl-N-[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]benzenesulfonamide
CID 2497674
(3Z)-1-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one
CID 16514173
N,N-dimethyl-3-(3-methylphenoxy)propanamide
CID 60637097
1-hydroxy-4-(3-methylphenoxy)butan-2-one
CID 95437359
1-quinolin-8-yloxy-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one
CID 3467330
[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-(2-amino-2-oxoethoxy)benzoate
CID 92863328

Frequently Asked Questions

What is the IUPAC name of (1Z)-4-(3-methylphenoxy)-1-(1,3,3-trimethylindol-2-ylidene)butan-2-one?
The IUPAC name of (1Z)-4-(3-methylphenoxy)-1-(1,3,3-trimethylindol-2-ylidene)butan-2-one (CID 2402652) is (1Z)-4-(3-methylphenoxy)-1-(1,3,3-trimethylindol-2-ylidene)butan-2-one.
What is the SMILES notation for (1Z)-4-(3-methylphenoxy)-1-(1,3,3-trimethylindol-2-ylidene)butan-2-one?
The canonical SMILES for (1Z)-4-(3-methylphenoxy)-1-(1,3,3-trimethylindol-2-ylidene)butan-2-one is Cc1cccc(OCCC(=O)/C=C2\N(C)c3ccccc3C2(C)C)c1.
What is the InChIKey of (1Z)-4-(3-methylphenoxy)-1-(1,3,3-trimethylindol-2-ylidene)butan-2-one?
The InChIKey is ACDNTPZZCWZHRY-QNGOZBTKSA-N. The full InChI is InChI=1S/C22H25NO2/c1-16-8-7-9-18(14-16)25-13-12-17(24)15-21-22(2,3)19-10-5-6-11-20(19)23(21)4/h5-11,14-15H,12-13H2,1-4H3/b21-15-.
What are the key properties of (1Z)-4-(3-methylphenoxy)-1-(1,3,3-trimethylindol-2-ylidene)butan-2-one?
(1Z)-4-(3-methylphenoxy)-1-(1,3,3-trimethylindol-2-ylidene)butan-2-one has a molecular weight of 335.45 g/mol, XLogP of 4.64, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-4-(3-methylphenoxy)-1-(1,3,3-trimethylindol-2-ylidene)butan-2-one is sourced from PubChem (CID 2402652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).