3-(2-chloro-5-methylanilino)-1-(4-methoxyphenyl)prop-2-en-1-one

C17H16ClNO2 — CID 818487

IUPAC3-(2-chloro-5-methylanilino)-1-(4-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(C(=O)C=CNc2cc(C)ccc2Cl)cc1
InChIInChI=1S/C17H16ClNO2/c1-12-3-8-15(18)16(11-12)19-10-9-17(20)13-4-6-14(21-2)7-5-13/h3-11,19H,1-2H3
InChIKeyOHTHUKANIJIZDC-UHFFFAOYSA-N
MW301.77 g/mol
LogP4.47
Rot. Bonds5

About 3-(2-chloro-5-methylanilino)-1-(4-methoxyphenyl)prop-2-en-1-one

3-(2-chloro-5-methylanilino)-1-(4-methoxyphenyl)prop-2-en-1-one (PubChem CID 818487) has the molecular formula C17H16ClNO2 and a molecular weight of 301.77 g/mol. Its IUPAC name is 3-(2-chloro-5-methylanilino)-1-(4-methoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name3-(2-chloro-5-methylanilino)-1-(4-methoxyphenyl)prop-2-en-1-one
PubChem CID818487
Molecular FormulaC17H16ClNO2
Molecular Weight301.77 g/mol
Exact Mass301.09
IUPAC Name3-(2-chloro-5-methylanilino)-1-(4-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(C(=O)C=CNc2cc(C)ccc2Cl)cc1
InChIInChI=1S/C17H16ClNO2/c1-12-3-8-15(18)16(11-12)19-10-9-17(20)13-4-6-14(21-2)7-5-13/h3-11,19H,1-2H3
InChIKeyOHTHUKANIJIZDC-UHFFFAOYSA-N
XLogP4.47
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.77
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(2-chloro-5-methoxyanilino)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 27013706
methyl (E)-3-(2-chloro-5-methylanilino)prop-2-enoate
CID 107636539
3-(5-chloro-2-methylanilino)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 799053
(E)-3-(4-chloro-2-methylanilino)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 6188155
(E)-3-(3-chloro-4-methylanilino)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 6025582
3-(4-chloro-2-hydroxyanilino)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 870858
3-(2-methoxyanilino)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 758643
(E)-1-(4-bromophenyl)-3-(5-methoxy-2-methylanilino)prop-2-en-1-one
CID 51045775
(Z)-3-(2-benzoyl-5-chloroanilino)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 7285285
methyl 2-[[(Z)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]amino]benzoate
CID 101360662
1-(4-methoxyphenyl)-3-[(5-methyl-1,2-oxazol-3-yl)amino]prop-2-en-1-one
CID 801067
1-(4-methoxyphenyl)-3-(methylamino)prop-2-en-1-one
CID 135086544

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-5-methylanilino)-1-(4-methoxyphenyl)prop-2-en-1-one?
The IUPAC name of 3-(2-chloro-5-methylanilino)-1-(4-methoxyphenyl)prop-2-en-1-one (CID 818487) is 3-(2-chloro-5-methylanilino)-1-(4-methoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for 3-(2-chloro-5-methylanilino)-1-(4-methoxyphenyl)prop-2-en-1-one?
The canonical SMILES for 3-(2-chloro-5-methylanilino)-1-(4-methoxyphenyl)prop-2-en-1-one is COc1ccc(C(=O)C=CNc2cc(C)ccc2Cl)cc1.
What is the InChIKey of 3-(2-chloro-5-methylanilino)-1-(4-methoxyphenyl)prop-2-en-1-one?
The InChIKey is OHTHUKANIJIZDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO2/c1-12-3-8-15(18)16(11-12)19-10-9-17(20)13-4-6-14(21-2)7-5-13/h3-11,19H,1-2H3.
What are the key properties of 3-(2-chloro-5-methylanilino)-1-(4-methoxyphenyl)prop-2-en-1-one?
3-(2-chloro-5-methylanilino)-1-(4-methoxyphenyl)prop-2-en-1-one has a molecular weight of 301.77 g/mol, XLogP of 4.47, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-5-methylanilino)-1-(4-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 818487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).