(E)-3-(1,3-benzodioxol-5-ylamino)-1-(3,4-dichlorophenyl)prop-2-en-1-one

C16H11Cl2NO3 — CID 882611

IUPAC(E)-3-(1,3-benzodioxol-5-ylamino)-1-(3,4-dichlorophenyl)prop-2-en-1-one
SMILESO=C(/C=C/Nc1ccc2c(c1)OCO2)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H11Cl2NO3/c17-12-3-1-10(7-13(12)18)14(20)5-6-19-11-2-4-15-16(8-11)22-9-21-15/h1-8,19H,9H2/b6-5+
InChIKeyUMSDKYCINBQVCK-AATRIKPKSA-N
MW336.17 g/mol
LogP4.53
Rot. Bonds4

About (E)-3-(1,3-benzodioxol-5-ylamino)-1-(3,4-dichlorophenyl)prop-2-en-1-one

(E)-3-(1,3-benzodioxol-5-ylamino)-1-(3,4-dichlorophenyl)prop-2-en-1-one (PubChem CID 882611) has the molecular formula C16H11Cl2NO3 and a molecular weight of 336.17 g/mol. Its IUPAC name is (E)-3-(1,3-benzodioxol-5-ylamino)-1-(3,4-dichlorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(1,3-benzodioxol-5-ylamino)-1-(3,4-dichlorophenyl)prop-2-en-1-one
PubChem CID882611
Molecular FormulaC16H11Cl2NO3
Molecular Weight336.17 g/mol
Exact Mass335.01
IUPAC Name(E)-3-(1,3-benzodioxol-5-ylamino)-1-(3,4-dichlorophenyl)prop-2-en-1-one
SMILESO=C(/C=C/Nc1ccc2c(c1)OCO2)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H11Cl2NO3/c17-12-3-1-10(7-13(12)18)14(20)5-6-19-11-2-4-15-16(8-11)22-9-21-15/h1-8,19H,9H2/b6-5+
InChIKeyUMSDKYCINBQVCK-AATRIKPKSA-N
XLogP4.53
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.17
LogP ≤ 54.53
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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Related Compounds

(E)-3-(1,3-benzodioxol-5-ylamino)-1-(4-chlorophenyl)prop-2-en-1-one
CID 126068137
(E)-1-(1,3-benzodioxol-5-yl)-3-(3-chloro-4-methylanilino)prop-2-en-1-one
CID 51045642
(Z)-3-(1,3-benzodioxol-5-yl)-1-(3,4-dichlorophenyl)prop-2-en-1-one
CID 51665567
methyl 4-[[3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]amino]benzoate
CID 765255
(E)-1-(1,3-benzodioxol-5-yl)-3-[4-(trifluoromethyl)anilino]prop-2-en-1-one
CID 51045627
1-(1,3-benzodioxol-5-yl)-3-(3,4-dimethoxyanilino)prop-2-en-1-one
CID 740367
4-[[(Z)-3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]amino]benzenesulfonamide
CID 5345483
(E)-1-(1,3-benzodioxol-5-yl)-3-(4-fluoro-3-methylanilino)prop-2-en-1-one
CID 51045640
(Z)-3-(3-chloroanilino)-1-(3,4-dichlorophenyl)prop-2-en-1-one
CID 20786873
(E)-1-(1,3-benzodioxol-5-yl)-3-(3-propan-2-ylanilino)prop-2-en-1-one
CID 51045566
2-[4-[[3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]amino]phenyl]sulfonylguanidine
CID 2878787
(Z)-1-(1,3-benzodioxol-5-yl)-3-(2-hydroxyanilino)prop-2-en-1-one
CID 5345379

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzodioxol-5-ylamino)-1-(3,4-dichlorophenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(1,3-benzodioxol-5-ylamino)-1-(3,4-dichlorophenyl)prop-2-en-1-one (CID 882611) is (E)-3-(1,3-benzodioxol-5-ylamino)-1-(3,4-dichlorophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(1,3-benzodioxol-5-ylamino)-1-(3,4-dichlorophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(1,3-benzodioxol-5-ylamino)-1-(3,4-dichlorophenyl)prop-2-en-1-one is O=C(/C=C/Nc1ccc2c(c1)OCO2)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (E)-3-(1,3-benzodioxol-5-ylamino)-1-(3,4-dichlorophenyl)prop-2-en-1-one?
The InChIKey is UMSDKYCINBQVCK-AATRIKPKSA-N. The full InChI is InChI=1S/C16H11Cl2NO3/c17-12-3-1-10(7-13(12)18)14(20)5-6-19-11-2-4-15-16(8-11)22-9-21-15/h1-8,19H,9H2/b6-5+.
What are the key properties of (E)-3-(1,3-benzodioxol-5-ylamino)-1-(3,4-dichlorophenyl)prop-2-en-1-one?
(E)-3-(1,3-benzodioxol-5-ylamino)-1-(3,4-dichlorophenyl)prop-2-en-1-one has a molecular weight of 336.17 g/mol, XLogP of 4.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzodioxol-5-ylamino)-1-(3,4-dichlorophenyl)prop-2-en-1-one is sourced from PubChem (CID 882611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).