(Z)-2-chloro-3-(4-methoxyanilino)-1-(4-methoxyphenyl)prop-2-en-1-one

C17H16ClNO3 — CID 132549616

IUPAC(Z)-2-chloro-3-(4-methoxyanilino)-1-(4-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(N/C=C(\Cl)C(=O)c2ccc(OC)cc2)cc1
InChIInChI=1S/C17H16ClNO3/c1-21-14-7-3-12(4-8-14)17(20)16(18)11-19-13-5-9-15(22-2)10-6-13/h3-11,19H,1-2H3/b16-11-
InChIKeyNNBWDTPFODRYMG-WJDWOHSUSA-N
MW317.77 g/mol
LogP4.08
Rot. Bonds6

About (Z)-2-chloro-3-(4-methoxyanilino)-1-(4-methoxyphenyl)prop-2-en-1-one

(Z)-2-chloro-3-(4-methoxyanilino)-1-(4-methoxyphenyl)prop-2-en-1-one (PubChem CID 132549616) has the molecular formula C17H16ClNO3 and a molecular weight of 317.77 g/mol. Its IUPAC name is (Z)-2-chloro-3-(4-methoxyanilino)-1-(4-methoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(Z)-2-chloro-3-(4-methoxyanilino)-1-(4-methoxyphenyl)prop-2-en-1-one
PubChem CID132549616
Molecular FormulaC17H16ClNO3
Molecular Weight317.77 g/mol
Exact Mass317.08
IUPAC Name(Z)-2-chloro-3-(4-methoxyanilino)-1-(4-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(N/C=C(\Cl)C(=O)c2ccc(OC)cc2)cc1
InChIInChI=1S/C17H16ClNO3/c1-21-14-7-3-12(4-8-14)17(20)16(18)11-19-13-5-9-15(22-2)10-6-13/h3-11,19H,1-2H3/b16-11-
InChIKeyNNBWDTPFODRYMG-WJDWOHSUSA-N
XLogP4.08
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.77
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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)-2-chloro-3-(4-methoxyanilino)-1-(4-methoxyphenyl)prop-2-en-1-one?
The IUPAC name of (Z)-2-chloro-3-(4-methoxyanilino)-1-(4-methoxyphenyl)prop-2-en-1-one (CID 132549616) is (Z)-2-chloro-3-(4-methoxyanilino)-1-(4-methoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (Z)-2-chloro-3-(4-methoxyanilino)-1-(4-methoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (Z)-2-chloro-3-(4-methoxyanilino)-1-(4-methoxyphenyl)prop-2-en-1-one is COc1ccc(N/C=C(\Cl)C(=O)c2ccc(OC)cc2)cc1.
What is the InChIKey of (Z)-2-chloro-3-(4-methoxyanilino)-1-(4-methoxyphenyl)prop-2-en-1-one?
The InChIKey is NNBWDTPFODRYMG-WJDWOHSUSA-N. The full InChI is InChI=1S/C17H16ClNO3/c1-21-14-7-3-12(4-8-14)17(20)16(18)11-19-13-5-9-15(22-2)10-6-13/h3-11,19H,1-2H3/b16-11-.
What are the key properties of (Z)-2-chloro-3-(4-methoxyanilino)-1-(4-methoxyphenyl)prop-2-en-1-one?
(Z)-2-chloro-3-(4-methoxyanilino)-1-(4-methoxyphenyl)prop-2-en-1-one has a molecular weight of 317.77 g/mol, XLogP of 4.08, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-chloro-3-(4-methoxyanilino)-1-(4-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 132549616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).