(E)-1-(4-amino-3-methoxyphenyl)-2-chloro-3-(2,3,4,5-tetramethoxyphenyl)prop-2-en-1-one

C20H22ClNO6 — CID 87980124

IUPAC(E)-1-(4-amino-3-methoxyphenyl)-2-chloro-3-(2,3,4,5-tetramethoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(C(=O)/C(Cl)=C\c2cc(OC)c(OC)c(OC)c2OC)ccc1N
InChIInChI=1S/C20H22ClNO6/c1-24-15-9-11(6-7-14(15)22)17(23)13(21)8-12-10-16(25-2)19(27-4)20(28-5)18(12)26-3/h6-10H,22H2,1-5H3/b13-8+
InChIKeyDWJJIGFWUZQHPW-MDWZMJQESA-N
MW407.85 g/mol
LogP3.77
Rot. Bonds8

About (E)-1-(4-amino-3-methoxyphenyl)-2-chloro-3-(2,3,4,5-tetramethoxyphenyl)prop-2-en-1-one

(E)-1-(4-amino-3-methoxyphenyl)-2-chloro-3-(2,3,4,5-tetramethoxyphenyl)prop-2-en-1-one (PubChem CID 87980124) has the molecular formula C20H22ClNO6 and a molecular weight of 407.85 g/mol. Its IUPAC name is (E)-1-(4-amino-3-methoxyphenyl)-2-chloro-3-(2,3,4,5-tetramethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-amino-3-methoxyphenyl)-2-chloro-3-(2,3,4,5-tetramethoxyphenyl)prop-2-en-1-one
PubChem CID87980124
Molecular FormulaC20H22ClNO6
Molecular Weight407.85 g/mol
Exact Mass407.11
IUPAC Name(E)-1-(4-amino-3-methoxyphenyl)-2-chloro-3-(2,3,4,5-tetramethoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(C(=O)/C(Cl)=C\c2cc(OC)c(OC)c(OC)c2OC)ccc1N
InChIInChI=1S/C20H22ClNO6/c1-24-15-9-11(6-7-14(15)22)17(23)13(21)8-12-10-16(25-2)19(27-4)20(28-5)18(12)26-3/h6-10H,22H2,1-5H3/b13-8+
InChIKeyDWJJIGFWUZQHPW-MDWZMJQESA-N
XLogP3.77
TPSA89.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.85
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-amino-3-methoxyphenyl)-2-chloro-3-(2,3,4,5-tetramethoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(4-amino-3-methoxyphenyl)-2-chloro-3-(2,3,4,5-tetramethoxyphenyl)prop-2-en-1-one (CID 87980124) is (E)-1-(4-amino-3-methoxyphenyl)-2-chloro-3-(2,3,4,5-tetramethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-amino-3-methoxyphenyl)-2-chloro-3-(2,3,4,5-tetramethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-amino-3-methoxyphenyl)-2-chloro-3-(2,3,4,5-tetramethoxyphenyl)prop-2-en-1-one is COc1cc(C(=O)/C(Cl)=C\c2cc(OC)c(OC)c(OC)c2OC)ccc1N.
What is the InChIKey of (E)-1-(4-amino-3-methoxyphenyl)-2-chloro-3-(2,3,4,5-tetramethoxyphenyl)prop-2-en-1-one?
The InChIKey is DWJJIGFWUZQHPW-MDWZMJQESA-N. The full InChI is InChI=1S/C20H22ClNO6/c1-24-15-9-11(6-7-14(15)22)17(23)13(21)8-12-10-16(25-2)19(27-4)20(28-5)18(12)26-3/h6-10H,22H2,1-5H3/b13-8+.
What are the key properties of (E)-1-(4-amino-3-methoxyphenyl)-2-chloro-3-(2,3,4,5-tetramethoxyphenyl)prop-2-en-1-one?
(E)-1-(4-amino-3-methoxyphenyl)-2-chloro-3-(2,3,4,5-tetramethoxyphenyl)prop-2-en-1-one has a molecular weight of 407.85 g/mol, XLogP of 3.77, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-amino-3-methoxyphenyl)-2-chloro-3-(2,3,4,5-tetramethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 87980124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).