(Z)-1-(4-chlorophenyl)-2-[1-(4-chlorophenyl)tetrazol-5-yl]-3-(dimethylamino)prop-2-en-1-one

C18H15Cl2N5O — CID 2818117

IUPAC(Z)-1-(4-chlorophenyl)-2-[1-(4-chlorophenyl)tetrazol-5-yl]-3-(dimethylamino)prop-2-en-1-one
SMILESCN(C)/C=C(\C(=O)c1ccc(Cl)cc1)c1nnnn1-c1ccc(Cl)cc1
InChIInChI=1S/C18H15Cl2N5O/c1-24(2)11-16(17(26)12-3-5-13(19)6-4-12)18-21-22-23-25(18)15-9-7-14(20)8-10-15/h3-11H,1-2H3/b16-11+
InChIKeyUMPXLTMEDZSVDN-LFIBNONCSA-N
MW388.26 g/mol
LogP3.75
Rot. Bonds5

About (Z)-1-(4-chlorophenyl)-2-[1-(4-chlorophenyl)tetrazol-5-yl]-3-(dimethylamino)prop-2-en-1-one

(Z)-1-(4-chlorophenyl)-2-[1-(4-chlorophenyl)tetrazol-5-yl]-3-(dimethylamino)prop-2-en-1-one (PubChem CID 2818117) has the molecular formula C18H15Cl2N5O and a molecular weight of 388.26 g/mol. Its IUPAC name is (Z)-1-(4-chlorophenyl)-2-[1-(4-chlorophenyl)tetrazol-5-yl]-3-(dimethylamino)prop-2-en-1-one.

Molecular Properties

Compound Name(Z)-1-(4-chlorophenyl)-2-[1-(4-chlorophenyl)tetrazol-5-yl]-3-(dimethylamino)prop-2-en-1-one
PubChem CID2818117
Molecular FormulaC18H15Cl2N5O
Molecular Weight388.26 g/mol
Exact Mass387.07
IUPAC Name(Z)-1-(4-chlorophenyl)-2-[1-(4-chlorophenyl)tetrazol-5-yl]-3-(dimethylamino)prop-2-en-1-one
SMILESCN(C)/C=C(\C(=O)c1ccc(Cl)cc1)c1nnnn1-c1ccc(Cl)cc1
InChIInChI=1S/C18H15Cl2N5O/c1-24(2)11-16(17(26)12-3-5-13(19)6-4-12)18-21-22-23-25(18)15-9-7-14(20)8-10-15/h3-11H,1-2H3/b16-11+
InChIKeyUMPXLTMEDZSVDN-LFIBNONCSA-N
XLogP3.75
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.26
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 (Z)-1-(4-chlorophenyl)-2-[1-(4-chlorophenyl)tetrazol-5-yl]-3-(dimethylamino)prop-2-en-1-one?
The IUPAC name of (Z)-1-(4-chlorophenyl)-2-[1-(4-chlorophenyl)tetrazol-5-yl]-3-(dimethylamino)prop-2-en-1-one (CID 2818117) is (Z)-1-(4-chlorophenyl)-2-[1-(4-chlorophenyl)tetrazol-5-yl]-3-(dimethylamino)prop-2-en-1-one.
What is the SMILES notation for (Z)-1-(4-chlorophenyl)-2-[1-(4-chlorophenyl)tetrazol-5-yl]-3-(dimethylamino)prop-2-en-1-one?
The canonical SMILES for (Z)-1-(4-chlorophenyl)-2-[1-(4-chlorophenyl)tetrazol-5-yl]-3-(dimethylamino)prop-2-en-1-one is CN(C)/C=C(\C(=O)c1ccc(Cl)cc1)c1nnnn1-c1ccc(Cl)cc1.
What is the InChIKey of (Z)-1-(4-chlorophenyl)-2-[1-(4-chlorophenyl)tetrazol-5-yl]-3-(dimethylamino)prop-2-en-1-one?
The InChIKey is UMPXLTMEDZSVDN-LFIBNONCSA-N. The full InChI is InChI=1S/C18H15Cl2N5O/c1-24(2)11-16(17(26)12-3-5-13(19)6-4-12)18-21-22-23-25(18)15-9-7-14(20)8-10-15/h3-11H,1-2H3/b16-11+.
What are the key properties of (Z)-1-(4-chlorophenyl)-2-[1-(4-chlorophenyl)tetrazol-5-yl]-3-(dimethylamino)prop-2-en-1-one?
(Z)-1-(4-chlorophenyl)-2-[1-(4-chlorophenyl)tetrazol-5-yl]-3-(dimethylamino)prop-2-en-1-one has a molecular weight of 388.26 g/mol, XLogP of 3.75, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-(4-chlorophenyl)-2-[1-(4-chlorophenyl)tetrazol-5-yl]-3-(dimethylamino)prop-2-en-1-one is sourced from PubChem (CID 2818117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).