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

C19H18ClN5O2 — CID 2802087

IUPAC(Z)-1-(4-chlorophenyl)-3-(dimethylamino)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]prop-2-en-1-one
SMILESCOc1ccc(-n2nnnc2/C(=C/N(C)C)C(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C19H18ClN5O2/c1-24(2)12-17(18(26)13-4-6-14(20)7-5-13)19-21-22-23-25(19)15-8-10-16(27-3)11-9-15/h4-12H,1-3H3/b17-12+
InChIKeyBXSDSUGLFNBPBB-SFQUDFHCSA-N
MW383.84 g/mol
LogP3.11
Rot. Bonds6

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

(Z)-1-(4-chlorophenyl)-3-(dimethylamino)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]prop-2-en-1-one (PubChem CID 2802087) has the molecular formula C19H18ClN5O2 and a molecular weight of 383.84 g/mol. Its IUPAC name is (Z)-1-(4-chlorophenyl)-3-(dimethylamino)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(Z)-1-(4-chlorophenyl)-3-(dimethylamino)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]prop-2-en-1-one
PubChem CID2802087
Molecular FormulaC19H18ClN5O2
Molecular Weight383.84 g/mol
Exact Mass383.11
IUPAC Name(Z)-1-(4-chlorophenyl)-3-(dimethylamino)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]prop-2-en-1-one
SMILESCOc1ccc(-n2nnnc2/C(=C/N(C)C)C(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C19H18ClN5O2/c1-24(2)12-17(18(26)13-4-6-14(20)7-5-13)19-21-22-23-25(19)15-8-10-16(27-3)11-9-15/h4-12H,1-3H3/b17-12+
InChIKeyBXSDSUGLFNBPBB-SFQUDFHCSA-N
XLogP3.11
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.84
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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)-3-(dimethylamino)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]prop-2-en-1-one?
The IUPAC name of (Z)-1-(4-chlorophenyl)-3-(dimethylamino)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]prop-2-en-1-one (CID 2802087) is (Z)-1-(4-chlorophenyl)-3-(dimethylamino)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]prop-2-en-1-one.
What is the SMILES notation for (Z)-1-(4-chlorophenyl)-3-(dimethylamino)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]prop-2-en-1-one?
The canonical SMILES for (Z)-1-(4-chlorophenyl)-3-(dimethylamino)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]prop-2-en-1-one is COc1ccc(-n2nnnc2/C(=C/N(C)C)C(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of (Z)-1-(4-chlorophenyl)-3-(dimethylamino)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]prop-2-en-1-one?
The InChIKey is BXSDSUGLFNBPBB-SFQUDFHCSA-N. The full InChI is InChI=1S/C19H18ClN5O2/c1-24(2)12-17(18(26)13-4-6-14(20)7-5-13)19-21-22-23-25(19)15-8-10-16(27-3)11-9-15/h4-12H,1-3H3/b17-12+.
What are the key properties of (Z)-1-(4-chlorophenyl)-3-(dimethylamino)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]prop-2-en-1-one?
(Z)-1-(4-chlorophenyl)-3-(dimethylamino)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]prop-2-en-1-one has a molecular weight of 383.84 g/mol, XLogP of 3.11, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-(4-chlorophenyl)-3-(dimethylamino)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]prop-2-en-1-one is sourced from PubChem (CID 2802087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).