(E)-1-[1-(4-chlorophenyl)-5-methyltriazol-4-yl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one

C19H16ClN3O3 — CID 49311840

IUPAC(E)-1-[1-(4-chlorophenyl)-5-methyltriazol-4-yl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(/C=C/C(=O)c2nnn(-c3ccc(Cl)cc3)c2C)ccc1O
InChIInChI=1S/C19H16ClN3O3/c1-12-19(21-22-23(12)15-7-5-14(20)6-8-15)17(25)10-4-13-3-9-16(24)18(11-13)26-2/h3-11,24H,1-2H3/b10-4+
InChIKeyNVBQPCDWKVJNQZ-ONNFQVAWSA-N
MW369.81 g/mol
LogP3.84
Rot. Bonds5

About (E)-1-[1-(4-chlorophenyl)-5-methyltriazol-4-yl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one

(E)-1-[1-(4-chlorophenyl)-5-methyltriazol-4-yl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one (PubChem CID 49311840) has the molecular formula C19H16ClN3O3 and a molecular weight of 369.81 g/mol. Its IUPAC name is (E)-1-[1-(4-chlorophenyl)-5-methyltriazol-4-yl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[1-(4-chlorophenyl)-5-methyltriazol-4-yl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
PubChem CID49311840
Molecular FormulaC19H16ClN3O3
Molecular Weight369.81 g/mol
Exact Mass369.09
IUPAC Name(E)-1-[1-(4-chlorophenyl)-5-methyltriazol-4-yl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(/C=C/C(=O)c2nnn(-c3ccc(Cl)cc3)c2C)ccc1O
InChIInChI=1S/C19H16ClN3O3/c1-12-19(21-22-23(12)15-7-5-14(20)6-8-15)17(25)10-4-13-3-9-16(24)18(11-13)26-2/h3-11,24H,1-2H3/b10-4+
InChIKeyNVBQPCDWKVJNQZ-ONNFQVAWSA-N
XLogP3.84
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.81
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-(4-chloro-2-hydroxyphenyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 122187514
(1E,6E)-1-(4-chlorophenyl)-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 68554597
(E)-3-(4-fluorophenyl)-1-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]prop-2-en-1-one
CID 139051728
(E)-3-(4-fluorophenyl)-1-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]prop-2-en-1-one
CID 139051727
(E)-1-[1-(4-methoxyphenyl)-5-methyltriazol-4-yl]-3-phenylprop-2-en-1-one
CID 46198197
(E)-3-(4-hydroxy-3-methoxyphenyl)-1-(2-methylphenyl)prop-2-en-1-one
CID 9448318
(E)-3-(3-chloro-4-hydroxyphenyl)-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 52771922
(1E,6E)-1-(3,4-dichlorophenyl)-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 68552527
(E)-1-[1-(2,5-dichlorophenyl)-5-methyltriazol-4-yl]-3-phenylprop-2-en-1-one
CID 46198191
[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-eneperoxoate
CID 155779332
(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 969516
azane;(Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid
CID 25050146

Frequently Asked Questions

What is the IUPAC name of (E)-1-[1-(4-chlorophenyl)-5-methyltriazol-4-yl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[1-(4-chlorophenyl)-5-methyltriazol-4-yl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one (CID 49311840) is (E)-1-[1-(4-chlorophenyl)-5-methyltriazol-4-yl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[1-(4-chlorophenyl)-5-methyltriazol-4-yl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[1-(4-chlorophenyl)-5-methyltriazol-4-yl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one is COc1cc(/C=C/C(=O)c2nnn(-c3ccc(Cl)cc3)c2C)ccc1O.
What is the InChIKey of (E)-1-[1-(4-chlorophenyl)-5-methyltriazol-4-yl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one?
The InChIKey is NVBQPCDWKVJNQZ-ONNFQVAWSA-N. The full InChI is InChI=1S/C19H16ClN3O3/c1-12-19(21-22-23(12)15-7-5-14(20)6-8-15)17(25)10-4-13-3-9-16(24)18(11-13)26-2/h3-11,24H,1-2H3/b10-4+.
What are the key properties of (E)-1-[1-(4-chlorophenyl)-5-methyltriazol-4-yl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one?
(E)-1-[1-(4-chlorophenyl)-5-methyltriazol-4-yl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one has a molecular weight of 369.81 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[1-(4-chlorophenyl)-5-methyltriazol-4-yl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 49311840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).