(E)-1-(1,3-benzodioxol-5-yl)-3-(3-chloro-4-methylanilino)prop-2-en-1-one

C17H14ClNO3 — CID 51045642

IUPAC(E)-1-(1,3-benzodioxol-5-yl)-3-(3-chloro-4-methylanilino)prop-2-en-1-one
SMILESCc1ccc(N/C=C/C(=O)c2ccc3c(c2)OCO3)cc1Cl
InChIInChI=1S/C17H14ClNO3/c1-11-2-4-13(9-14(11)18)19-7-6-15(20)12-3-5-16-17(8-12)22-10-21-16/h2-9,19H,10H2,1H3/b7-6+
InChIKeyZHXDGMXUHLLXOH-VOTSOKGWSA-N
MW315.76 g/mol
LogP4.19
Rot. Bonds4

About (E)-1-(1,3-benzodioxol-5-yl)-3-(3-chloro-4-methylanilino)prop-2-en-1-one

(E)-1-(1,3-benzodioxol-5-yl)-3-(3-chloro-4-methylanilino)prop-2-en-1-one (PubChem CID 51045642) has the molecular formula C17H14ClNO3 and a molecular weight of 315.76 g/mol. Its IUPAC name is (E)-1-(1,3-benzodioxol-5-yl)-3-(3-chloro-4-methylanilino)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(1,3-benzodioxol-5-yl)-3-(3-chloro-4-methylanilino)prop-2-en-1-one
PubChem CID51045642
Molecular FormulaC17H14ClNO3
Molecular Weight315.76 g/mol
Exact Mass315.07
IUPAC Name(E)-1-(1,3-benzodioxol-5-yl)-3-(3-chloro-4-methylanilino)prop-2-en-1-one
SMILESCc1ccc(N/C=C/C(=O)c2ccc3c(c2)OCO3)cc1Cl
InChIInChI=1S/C17H14ClNO3/c1-11-2-4-13(9-14(11)18)19-7-6-15(20)12-3-5-16-17(8-12)22-10-21-16/h2-9,19H,10H2,1H3/b7-6+
InChIKeyZHXDGMXUHLLXOH-VOTSOKGWSA-N
XLogP4.19
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.76
LogP ≤ 54.19
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-(3,4-dichlorophenyl)prop-2-en-1-one
CID 882611
(E)-1-(1,3-benzodioxol-5-yl)-3-(4-fluoro-3-methylanilino)prop-2-en-1-one
CID 51045640
(E)-3-(1,3-benzodioxol-5-ylamino)-1-(4-chlorophenyl)prop-2-en-1-one
CID 126068137
methyl 4-[[3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]amino]benzoate
CID 765255
(E)-1-(1,3-benzodioxol-5-yl)-3-(2,4,6-trimethylanilino)prop-2-en-1-one
CID 51045562
1-(1,3-benzodioxol-5-yl)-3-(3,4-dimethoxyanilino)prop-2-en-1-one
CID 740367
(E)-1-(1,3-benzodioxol-5-yl)-3-(3-propan-2-ylanilino)prop-2-en-1-one
CID 51045566
(E)-1-(1,3-benzodioxol-5-yl)-3-[4-(trifluoromethyl)anilino]prop-2-en-1-one
CID 51045627
(E)-3-(3-chloro-4-methylanilino)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 6025582
4-[[(Z)-3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]amino]benzenesulfonamide
CID 5345483
2-[4-[[3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]amino]phenyl]sulfonylguanidine
CID 2878787
3-(3-chloro-4-methylanilino)prop-2-enoic acid
CID 4755178

Frequently Asked Questions

What is the IUPAC name of (E)-1-(1,3-benzodioxol-5-yl)-3-(3-chloro-4-methylanilino)prop-2-en-1-one?
The IUPAC name of (E)-1-(1,3-benzodioxol-5-yl)-3-(3-chloro-4-methylanilino)prop-2-en-1-one (CID 51045642) is (E)-1-(1,3-benzodioxol-5-yl)-3-(3-chloro-4-methylanilino)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(1,3-benzodioxol-5-yl)-3-(3-chloro-4-methylanilino)prop-2-en-1-one?
The canonical SMILES for (E)-1-(1,3-benzodioxol-5-yl)-3-(3-chloro-4-methylanilino)prop-2-en-1-one is Cc1ccc(N/C=C/C(=O)c2ccc3c(c2)OCO3)cc1Cl.
What is the InChIKey of (E)-1-(1,3-benzodioxol-5-yl)-3-(3-chloro-4-methylanilino)prop-2-en-1-one?
The InChIKey is ZHXDGMXUHLLXOH-VOTSOKGWSA-N. The full InChI is InChI=1S/C17H14ClNO3/c1-11-2-4-13(9-14(11)18)19-7-6-15(20)12-3-5-16-17(8-12)22-10-21-16/h2-9,19H,10H2,1H3/b7-6+.
What are the key properties of (E)-1-(1,3-benzodioxol-5-yl)-3-(3-chloro-4-methylanilino)prop-2-en-1-one?
(E)-1-(1,3-benzodioxol-5-yl)-3-(3-chloro-4-methylanilino)prop-2-en-1-one has a molecular weight of 315.76 g/mol, XLogP of 4.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(1,3-benzodioxol-5-yl)-3-(3-chloro-4-methylanilino)prop-2-en-1-one is sourced from PubChem (CID 51045642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).