(E)-1-(4-aminophenyl)-3-(3,4-dichlorophenyl)prop-2-en-1-one

C15H11Cl2NO — CID 12051019

IUPAC(E)-1-(4-aminophenyl)-3-(3,4-dichlorophenyl)prop-2-en-1-one
SMILESNc1ccc(C(=O)/C=C/c2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C15H11Cl2NO/c16-13-7-1-10(9-14(13)17)2-8-15(19)11-3-5-12(18)6-4-11/h1-9H,18H2/b8-2+
InChIKeyPJKNZHCLMKAQTN-KRXBUXKQSA-N
MW292.17 g/mol
LogP4.47
Rot. Bonds3

About (E)-1-(4-aminophenyl)-3-(3,4-dichlorophenyl)prop-2-en-1-one

(E)-1-(4-aminophenyl)-3-(3,4-dichlorophenyl)prop-2-en-1-one (PubChem CID 12051019) has the molecular formula C15H11Cl2NO and a molecular weight of 292.17 g/mol. Its IUPAC name is (E)-1-(4-aminophenyl)-3-(3,4-dichlorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-aminophenyl)-3-(3,4-dichlorophenyl)prop-2-en-1-one
PubChem CID12051019
Molecular FormulaC15H11Cl2NO
Molecular Weight292.17 g/mol
Exact Mass291.02
IUPAC Name(E)-1-(4-aminophenyl)-3-(3,4-dichlorophenyl)prop-2-en-1-one
SMILESNc1ccc(C(=O)/C=C/c2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C15H11Cl2NO/c16-13-7-1-10(9-14(13)17)2-8-15(19)11-3-5-12(18)6-4-11/h1-9H,18H2/b8-2+
InChIKeyPJKNZHCLMKAQTN-KRXBUXKQSA-N
XLogP4.47
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.17
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-(3,4-dichlorophenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 54602092
(E)-3-(3,4-dichlorophenyl)-1-(4-nitrophenyl)prop-2-en-1-one
CID 6297637
1,3-bis(3,4-diaminophenyl)prop-2-en-1-one
CID 130286820
methyl 2-[4-[3-(3,4-dichlorophenyl)prop-2-enoyl]phenoxy]acetate
CID 76877685
1-(4-aminophenyl)-3-phenylprop-2-en-1-one;hydrochloride
CID 71348543
(Z)-3-(1,3-benzodioxol-5-yl)-1-(3,4-dichlorophenyl)prop-2-en-1-one
CID 51665567
sodium 3-(3,4-dichlorophenyl)prop-2-enoate
CID 69303958
(2E,4E)-5-(3,4-dichlorophenyl)-3-phenylpenta-2,4-dienoic acid
CID 18419397
(Z)-1-[3,5-bis[(dimethylamino)methyl]-4-hydroxyphenyl]-3-(3,4-dichlorophenyl)prop-2-en-1-one
CID 92531636
(E)-1-(4-chlorophenyl)-3-(3,4-dihydroxyphenyl)prop-2-en-1-one
CID 14977361
3-(3-chloro-4-hydroxyphenyl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 75268565
2-[4-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-2-fluorophenyl]sulfanylacetic acid
CID 18291707

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-aminophenyl)-3-(3,4-dichlorophenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(4-aminophenyl)-3-(3,4-dichlorophenyl)prop-2-en-1-one (CID 12051019) is (E)-1-(4-aminophenyl)-3-(3,4-dichlorophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-aminophenyl)-3-(3,4-dichlorophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-aminophenyl)-3-(3,4-dichlorophenyl)prop-2-en-1-one is Nc1ccc(C(=O)/C=C/c2ccc(Cl)c(Cl)c2)cc1.
What is the InChIKey of (E)-1-(4-aminophenyl)-3-(3,4-dichlorophenyl)prop-2-en-1-one?
The InChIKey is PJKNZHCLMKAQTN-KRXBUXKQSA-N. The full InChI is InChI=1S/C15H11Cl2NO/c16-13-7-1-10(9-14(13)17)2-8-15(19)11-3-5-12(18)6-4-11/h1-9H,18H2/b8-2+.
What are the key properties of (E)-1-(4-aminophenyl)-3-(3,4-dichlorophenyl)prop-2-en-1-one?
(E)-1-(4-aminophenyl)-3-(3,4-dichlorophenyl)prop-2-en-1-one has a molecular weight of 292.17 g/mol, XLogP of 4.47, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-aminophenyl)-3-(3,4-dichlorophenyl)prop-2-en-1-one is sourced from PubChem (CID 12051019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).