1-(4-amino-3-ethoxyphenyl)-2-chloro-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-en-1-one

C20H20ClNO5 — CID 91434404

IUPAC1-(4-amino-3-ethoxyphenyl)-2-chloro-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-en-1-one
SMILESCCOc1cc(C(=O)C(Cl)=Cc2cc(OC)c3c(c2)OCCO3)ccc1N
InChIInChI=1S/C20H20ClNO5/c1-3-25-16-11-13(4-5-15(16)22)19(23)14(21)8-12-9-17(24-2)20-18(10-12)26-6-7-27-20/h4-5,8-11H,3,6-7,22H2,1-2H3
InChIKeyMFRGJDNCMUBVRE-UHFFFAOYSA-N
MW389.84 g/mol
LogP3.91
Rot. Bonds6

About 1-(4-amino-3-ethoxyphenyl)-2-chloro-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-en-1-one

1-(4-amino-3-ethoxyphenyl)-2-chloro-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-en-1-one (PubChem CID 91434404) has the molecular formula C20H20ClNO5 and a molecular weight of 389.84 g/mol. Its IUPAC name is 1-(4-amino-3-ethoxyphenyl)-2-chloro-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(4-amino-3-ethoxyphenyl)-2-chloro-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-en-1-one
PubChem CID91434404
Molecular FormulaC20H20ClNO5
Molecular Weight389.84 g/mol
Exact Mass389.10
IUPAC Name1-(4-amino-3-ethoxyphenyl)-2-chloro-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-en-1-one
SMILESCCOc1cc(C(=O)C(Cl)=Cc2cc(OC)c3c(c2)OCCO3)ccc1N
InChIInChI=1S/C20H20ClNO5/c1-3-25-16-11-13(4-5-15(16)22)19(23)14(21)8-12-9-17(24-2)20-18(10-12)26-6-7-27-20/h4-5,8-11H,3,6-7,22H2,1-2H3
InChIKeyMFRGJDNCMUBVRE-UHFFFAOYSA-N
XLogP3.91
TPSA80.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.84
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Related Compounds

(E)-2-chloro-1-[3-(dimethylamino)-4-ethoxyphenyl]-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-en-1-one
CID 87978465
(E)-1-[3-amino-4-(dimethylamino)phenyl]-2-chloro-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 87979705
(E)-1-(3-amino-4-ethoxyphenyl)-2-bromo-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 87978462
(E)-1-(3-amino-4-methoxyphenyl)-2-bromo-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 87978721
2-(4-ethoxyphenoxy)ethyl (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate
CID 8675251
(E)-2-(4-fluorobenzoyl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enenitrile
CID 9373001
3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methylprop-2-enal
CID 79330785
(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 8856897
1-(4-amino-3-ethoxyphenyl)-2-[(2,3,4,5-tetramethoxyphenyl)methylidene]butan-1-one
CID 90906099
3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N,2-dimethylprop-2-en-1-amine
CID 79340671
(E)-1-(4-amino-3-methoxyphenyl)-2-chloro-3-(2,3,4,5-tetramethoxyphenyl)prop-2-en-1-one
CID 87980124
4-hydroxy-N-[(Z)-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylideneamino]benzamide
CID 9072934

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-3-ethoxyphenyl)-2-chloro-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-en-1-one?
The IUPAC name of 1-(4-amino-3-ethoxyphenyl)-2-chloro-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-en-1-one (CID 91434404) is 1-(4-amino-3-ethoxyphenyl)-2-chloro-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-en-1-one.
What is the SMILES notation for 1-(4-amino-3-ethoxyphenyl)-2-chloro-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-en-1-one?
The canonical SMILES for 1-(4-amino-3-ethoxyphenyl)-2-chloro-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-en-1-one is CCOc1cc(C(=O)C(Cl)=Cc2cc(OC)c3c(c2)OCCO3)ccc1N.
What is the InChIKey of 1-(4-amino-3-ethoxyphenyl)-2-chloro-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-en-1-one?
The InChIKey is MFRGJDNCMUBVRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClNO5/c1-3-25-16-11-13(4-5-15(16)22)19(23)14(21)8-12-9-17(24-2)20-18(10-12)26-6-7-27-20/h4-5,8-11H,3,6-7,22H2,1-2H3.
What are the key properties of 1-(4-amino-3-ethoxyphenyl)-2-chloro-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-en-1-one?
1-(4-amino-3-ethoxyphenyl)-2-chloro-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-en-1-one has a molecular weight of 389.84 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-3-ethoxyphenyl)-2-chloro-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-en-1-one is sourced from PubChem (CID 91434404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).