(E)-3-(4-bromophenyl)-1-[4-(N-methylanilino)phenyl]prop-2-en-1-one

C22H18BrNO — CID 7125888

IUPAC(E)-3-(4-bromophenyl)-1-[4-(N-methylanilino)phenyl]prop-2-en-1-one
SMILESCN(c1ccccc1)c1ccc(C(=O)/C=C/c2ccc(Br)cc2)cc1
InChIInChI=1S/C22H18BrNO/c1-24(20-5-3-2-4-6-20)21-14-10-18(11-15-21)22(25)16-9-17-7-12-19(23)13-8-17/h2-16H,1H3/b16-9+
InChIKeyURVDYFRLRUSUPW-CXUHLZMHSA-N
MW392.30 g/mol
LogP6.11
Rot. Bonds5

About (E)-3-(4-bromophenyl)-1-[4-(N-methylanilino)phenyl]prop-2-en-1-one

(E)-3-(4-bromophenyl)-1-[4-(N-methylanilino)phenyl]prop-2-en-1-one (PubChem CID 7125888) has the molecular formula C22H18BrNO and a molecular weight of 392.30 g/mol. Its IUPAC name is (E)-3-(4-bromophenyl)-1-[4-(N-methylanilino)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-bromophenyl)-1-[4-(N-methylanilino)phenyl]prop-2-en-1-one
PubChem CID7125888
Molecular FormulaC22H18BrNO
Molecular Weight392.30 g/mol
Exact Mass391.06
IUPAC Name(E)-3-(4-bromophenyl)-1-[4-(N-methylanilino)phenyl]prop-2-en-1-one
SMILESCN(c1ccccc1)c1ccc(C(=O)/C=C/c2ccc(Br)cc2)cc1
InChIInChI=1S/C22H18BrNO/c1-24(20-5-3-2-4-6-20)21-14-10-18(11-15-21)22(25)16-9-17-7-12-19(23)13-8-17/h2-16H,1H3/b16-9+
InChIKeyURVDYFRLRUSUPW-CXUHLZMHSA-N
XLogP6.11
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.30
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-[4-(dimethylamino)phenyl]-3-phenylprop-2-en-1-one
CID 5356057
3-[4-(N-methylanilino)phenyl]prop-2-enoic acid
CID 74580701
3-(4-bromophenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 3733090
(E)-1-(4-bromophenyl)-3-(4-methoxyphenyl)prop-2-en-1-one
CID 5357659
4-bromobenzaldehyde;(E)-3-(4-bromophenyl)-1-phenylprop-2-en-1-one;1-phenylethanone
CID 162251763
(E)-3-phenyl-1-[4-[(E)-3-phenylprop-2-enoyl]phenyl]prop-2-en-1-one
CID 5369391
(E)-1-(4-bromophenyl)-3-[4-[(E)-3-(2-chlorophenyl)-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one
CID 175919644
[4-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]phenyl] acetate
CID 139234416
(E)-1-(4-bromophenyl)-3-(4-ethylphenyl)prop-2-en-1-one
CID 19541409
3-(4-bromophenyl)-1-(4-ethoxyphenyl)prop-2-en-1-one
CID 2880500
(E)-3-[4-[(E)-2-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]ethenyl]phenyl]-1-phenylprop-2-en-1-one
CID 102135410
1-(4-acetylphenyl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one
CID 54081222

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-bromophenyl)-1-[4-(N-methylanilino)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-3-(4-bromophenyl)-1-[4-(N-methylanilino)phenyl]prop-2-en-1-one (CID 7125888) is (E)-3-(4-bromophenyl)-1-[4-(N-methylanilino)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-bromophenyl)-1-[4-(N-methylanilino)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-bromophenyl)-1-[4-(N-methylanilino)phenyl]prop-2-en-1-one is CN(c1ccccc1)c1ccc(C(=O)/C=C/c2ccc(Br)cc2)cc1.
What is the InChIKey of (E)-3-(4-bromophenyl)-1-[4-(N-methylanilino)phenyl]prop-2-en-1-one?
The InChIKey is URVDYFRLRUSUPW-CXUHLZMHSA-N. The full InChI is InChI=1S/C22H18BrNO/c1-24(20-5-3-2-4-6-20)21-14-10-18(11-15-21)22(25)16-9-17-7-12-19(23)13-8-17/h2-16H,1H3/b16-9+.
What are the key properties of (E)-3-(4-bromophenyl)-1-[4-(N-methylanilino)phenyl]prop-2-en-1-one?
(E)-3-(4-bromophenyl)-1-[4-(N-methylanilino)phenyl]prop-2-en-1-one has a molecular weight of 392.30 g/mol, XLogP of 6.11, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-bromophenyl)-1-[4-(N-methylanilino)phenyl]prop-2-en-1-one is sourced from PubChem (CID 7125888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).