(E)-2-chloro-1-[3-(dimethylamino)-4-ethoxyphenyl]-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-en-1-one

C22H24ClNO5 — CID 87978465

IUPAC(E)-2-chloro-1-[3-(dimethylamino)-4-ethoxyphenyl]-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-en-1-one
SMILESCCOc1ccc(C(=O)/C(Cl)=C\c2cc(OC)c3c(c2)OCCO3)cc1N(C)C
InChIInChI=1S/C22H24ClNO5/c1-5-27-18-7-6-15(13-17(18)24(2)3)21(25)16(23)10-14-11-19(26-4)22-20(12-14)28-8-9-29-22/h6-7,10-13H,5,8-9H2,1-4H3/b16-10+
InChIKeyOBHOWTFBBDDJPH-MHWRWJLKSA-N
MW417.89 g/mol
LogP4.39
Rot. Bonds7

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

(E)-2-chloro-1-[3-(dimethylamino)-4-ethoxyphenyl]-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-en-1-one (PubChem CID 87978465) has the molecular formula C22H24ClNO5 and a molecular weight of 417.89 g/mol. Its IUPAC name is (E)-2-chloro-1-[3-(dimethylamino)-4-ethoxyphenyl]-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-2-chloro-1-[3-(dimethylamino)-4-ethoxyphenyl]-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-en-1-one
PubChem CID87978465
Molecular FormulaC22H24ClNO5
Molecular Weight417.89 g/mol
Exact Mass417.13
IUPAC Name(E)-2-chloro-1-[3-(dimethylamino)-4-ethoxyphenyl]-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-en-1-one
SMILESCCOc1ccc(C(=O)/C(Cl)=C\c2cc(OC)c3c(c2)OCCO3)cc1N(C)C
InChIInChI=1S/C22H24ClNO5/c1-5-27-18-7-6-15(13-17(18)24(2)3)21(25)16(23)10-14-11-19(26-4)22-20(12-14)28-8-9-29-22/h6-7,10-13H,5,8-9H2,1-4H3/b16-10+
InChIKeyOBHOWTFBBDDJPH-MHWRWJLKSA-N
XLogP4.39
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.89
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
(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)-2-bromo-1-[3-(dimethylamino)-4-methoxyphenyl]-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 87978749
2-chloro-3-[3-(dimethylamino)-4-ethoxyphenyl]-1-(2,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 173226487
(E)-1-(3-amino-4-ethoxyphenyl)-2-bromo-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 87978462
(E)-2-bromo-1-[3-(dimethylamino)-4-methoxyphenyl]-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one
CID 87978601
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
3,4-dimethoxy-N-[(Z)-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylideneamino]benzamide
CID 9232627
2-bromo-3-[3-(dimethylamino)-4-ethoxyphenyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 173208501
(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 8856897

Frequently Asked Questions

What is the IUPAC name of (E)-2-chloro-1-[3-(dimethylamino)-4-ethoxyphenyl]-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-en-1-one?
The IUPAC name of (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) is (E)-2-chloro-1-[3-(dimethylamino)-4-ethoxyphenyl]-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-2-chloro-1-[3-(dimethylamino)-4-ethoxyphenyl]-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-en-1-one?
The canonical SMILES for (E)-2-chloro-1-[3-(dimethylamino)-4-ethoxyphenyl]-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-en-1-one is CCOc1ccc(C(=O)/C(Cl)=C\c2cc(OC)c3c(c2)OCCO3)cc1N(C)C.
What is the InChIKey of (E)-2-chloro-1-[3-(dimethylamino)-4-ethoxyphenyl]-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-en-1-one?
The InChIKey is OBHOWTFBBDDJPH-MHWRWJLKSA-N. The full InChI is InChI=1S/C22H24ClNO5/c1-5-27-18-7-6-15(13-17(18)24(2)3)21(25)16(23)10-14-11-19(26-4)22-20(12-14)28-8-9-29-22/h6-7,10-13H,5,8-9H2,1-4H3/b16-10+.
What are the key properties of (E)-2-chloro-1-[3-(dimethylamino)-4-ethoxyphenyl]-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-en-1-one?
(E)-2-chloro-1-[3-(dimethylamino)-4-ethoxyphenyl]-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-en-1-one has a molecular weight of 417.89 g/mol, XLogP of 4.39, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-chloro-1-[3-(dimethylamino)-4-ethoxyphenyl]-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-en-1-one is sourced from PubChem (CID 87978465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).