(2Z)-4-(3,4-dichlorophenyl)-2-(dimethylaminomethylidene)-3,4-dihydronaphthalen-1-one

C19H17Cl2NO — CID 67426551

IUPAC(2Z)-4-(3,4-dichlorophenyl)-2-(dimethylaminomethylidene)-3,4-dihydronaphthalen-1-one
SMILESCN(C)/C=C1/CC(c2ccc(Cl)c(Cl)c2)c2ccccc2C1=O
InChIInChI=1S/C19H17Cl2NO/c1-22(2)11-13-9-16(12-7-8-17(20)18(21)10-12)14-5-3-4-6-15(14)19(13)23/h3-8,10-11,16H,9H2,1-2H3/b13-11-
InChIKeyCZLNUOUWSSNILK-QBFSEMIESA-N
MW346.26 g/mol
LogP5.16
Rot. Bonds2

About (2Z)-4-(3,4-dichlorophenyl)-2-(dimethylaminomethylidene)-3,4-dihydronaphthalen-1-one

(2Z)-4-(3,4-dichlorophenyl)-2-(dimethylaminomethylidene)-3,4-dihydronaphthalen-1-one (PubChem CID 67426551) has the molecular formula C19H17Cl2NO and a molecular weight of 346.26 g/mol. Its IUPAC name is (2Z)-4-(3,4-dichlorophenyl)-2-(dimethylaminomethylidene)-3,4-dihydronaphthalen-1-one.

Molecular Properties

Compound Name(2Z)-4-(3,4-dichlorophenyl)-2-(dimethylaminomethylidene)-3,4-dihydronaphthalen-1-one
PubChem CID67426551
Molecular FormulaC19H17Cl2NO
Molecular Weight346.26 g/mol
Exact Mass345.07
IUPAC Name(2Z)-4-(3,4-dichlorophenyl)-2-(dimethylaminomethylidene)-3,4-dihydronaphthalen-1-one
SMILESCN(C)/C=C1/CC(c2ccc(Cl)c(Cl)c2)c2ccccc2C1=O
InChIInChI=1S/C19H17Cl2NO/c1-22(2)11-13-9-16(12-7-8-17(20)18(21)10-12)14-5-3-4-6-15(14)19(13)23/h3-8,10-11,16H,9H2,1-2H3/b13-11-
InChIKeyCZLNUOUWSSNILK-QBFSEMIESA-N
XLogP5.16
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.26
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2Z)-4-(3,4-dichlorophenyl)-2-(dimethylaminomethylidene)-3,4-dihydronaphthalen-1-one?
The IUPAC name of (2Z)-4-(3,4-dichlorophenyl)-2-(dimethylaminomethylidene)-3,4-dihydronaphthalen-1-one (CID 67426551) is (2Z)-4-(3,4-dichlorophenyl)-2-(dimethylaminomethylidene)-3,4-dihydronaphthalen-1-one.
What is the SMILES notation for (2Z)-4-(3,4-dichlorophenyl)-2-(dimethylaminomethylidene)-3,4-dihydronaphthalen-1-one?
The canonical SMILES for (2Z)-4-(3,4-dichlorophenyl)-2-(dimethylaminomethylidene)-3,4-dihydronaphthalen-1-one is CN(C)/C=C1/CC(c2ccc(Cl)c(Cl)c2)c2ccccc2C1=O.
What is the InChIKey of (2Z)-4-(3,4-dichlorophenyl)-2-(dimethylaminomethylidene)-3,4-dihydronaphthalen-1-one?
The InChIKey is CZLNUOUWSSNILK-QBFSEMIESA-N. The full InChI is InChI=1S/C19H17Cl2NO/c1-22(2)11-13-9-16(12-7-8-17(20)18(21)10-12)14-5-3-4-6-15(14)19(13)23/h3-8,10-11,16H,9H2,1-2H3/b13-11-.
What are the key properties of (2Z)-4-(3,4-dichlorophenyl)-2-(dimethylaminomethylidene)-3,4-dihydronaphthalen-1-one?
(2Z)-4-(3,4-dichlorophenyl)-2-(dimethylaminomethylidene)-3,4-dihydronaphthalen-1-one has a molecular weight of 346.26 g/mol, XLogP of 5.16, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-4-(3,4-dichlorophenyl)-2-(dimethylaminomethylidene)-3,4-dihydronaphthalen-1-one is sourced from PubChem (CID 67426551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).