(E)-1-(3-bromophenyl)-3-(4-methoxyphenyl)prop-2-en-1-one

C16H13BrO2 — CID 5346014

IUPAC(E)-1-(3-bromophenyl)-3-(4-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2cccc(Br)c2)cc1
InChIInChI=1S/C16H13BrO2/c1-19-15-8-5-12(6-9-15)7-10-16(18)13-3-2-4-14(17)11-13/h2-11H,1H3/b10-7+
InChIKeyYKKLGUWECWKQPJ-JXMROGBWSA-N
MW317.18 g/mol
LogP4.35
Rot. Bonds4

About (E)-1-(3-bromophenyl)-3-(4-methoxyphenyl)prop-2-en-1-one

(E)-1-(3-bromophenyl)-3-(4-methoxyphenyl)prop-2-en-1-one (PubChem CID 5346014) has the molecular formula C16H13BrO2 and a molecular weight of 317.18 g/mol. Its IUPAC name is (E)-1-(3-bromophenyl)-3-(4-methoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(3-bromophenyl)-3-(4-methoxyphenyl)prop-2-en-1-one
PubChem CID5346014
Molecular FormulaC16H13BrO2
Molecular Weight317.18 g/mol
Exact Mass316.01
IUPAC Name(E)-1-(3-bromophenyl)-3-(4-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2cccc(Br)c2)cc1
InChIInChI=1S/C16H13BrO2/c1-19-15-8-5-12(6-9-15)7-10-16(18)13-3-2-4-14(17)11-13/h2-11H,1H3/b10-7+
InChIKeyYKKLGUWECWKQPJ-JXMROGBWSA-N
XLogP4.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.18
LogP ≤ 54.35
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)-3-(4-methoxyphenyl)-1-[3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl]prop-2-en-1-one
CID 6153080
(E)-1-(4-bromophenyl)-3-(4-methoxyphenyl)prop-2-en-1-one
CID 5357659
N-[3-[(Z)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl]propanamide
CID 93002866
3-(4-methoxyphenyl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 75849829
(E)-3-(7-bromonaphthalen-2-yl)-1-(3-bromophenyl)prop-2-en-1-one
CID 122677119
1-(3-bromophenyl)-3-(3,5-dibromophenyl)prop-2-en-1-one
CID 123139887
3-(4-fluorophenyl)-1-(3-methoxyphenyl)prop-2-en-1-one
CID 2880774
(E)-1-(3-methoxyphenyl)-3-(4-propan-2-yloxyphenyl)prop-2-en-1-one
CID 19560724
(E)-1-(3-bromophenyl)-3-[3-(difluoromethoxy)-4-methoxyphenyl]prop-2-en-1-one
CID 8832725
(E)-3-[4-(difluoromethoxy)phenyl]-1-(3-methoxyphenyl)prop-2-en-1-one
CID 6210972
(E)-1-(3-bromophenyl)-3-[4-methoxy-3-(phenoxymethyl)phenyl]prop-2-en-1-one
CID 19550943
[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl] (Z)-3-(4-methoxyphenyl)prop-2-enoate
CID 51521387

Frequently Asked Questions

What is the IUPAC name of (E)-1-(3-bromophenyl)-3-(4-methoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(3-bromophenyl)-3-(4-methoxyphenyl)prop-2-en-1-one (CID 5346014) is (E)-1-(3-bromophenyl)-3-(4-methoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(3-bromophenyl)-3-(4-methoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(3-bromophenyl)-3-(4-methoxyphenyl)prop-2-en-1-one is COc1ccc(/C=C/C(=O)c2cccc(Br)c2)cc1.
What is the InChIKey of (E)-1-(3-bromophenyl)-3-(4-methoxyphenyl)prop-2-en-1-one?
The InChIKey is YKKLGUWECWKQPJ-JXMROGBWSA-N. The full InChI is InChI=1S/C16H13BrO2/c1-19-15-8-5-12(6-9-15)7-10-16(18)13-3-2-4-14(17)11-13/h2-11H,1H3/b10-7+.
What are the key properties of (E)-1-(3-bromophenyl)-3-(4-methoxyphenyl)prop-2-en-1-one?
(E)-1-(3-bromophenyl)-3-(4-methoxyphenyl)prop-2-en-1-one has a molecular weight of 317.18 g/mol, XLogP of 4.35, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3-bromophenyl)-3-(4-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 5346014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).