1-(4-bromophenyl)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-en-1-one

C17H14BrClO3 — CID 5216998

IUPAC1-(4-bromophenyl)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(C=CC(=O)c2ccc(Br)cc2)cc(Cl)c1OC
InChIInChI=1S/C17H14BrClO3/c1-21-16-10-11(9-14(19)17(16)22-2)3-8-15(20)12-4-6-13(18)7-5-12/h3-10H,1-2H3
InChIKeyAWWPUSFTTFBEPN-UHFFFAOYSA-N
MW381.65 g/mol
LogP5.02
Rot. Bonds5

About 1-(4-bromophenyl)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-en-1-one

1-(4-bromophenyl)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-en-1-one (PubChem CID 5216998) has the molecular formula C17H14BrClO3 and a molecular weight of 381.65 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-en-1-one
PubChem CID5216998
Molecular FormulaC17H14BrClO3
Molecular Weight381.65 g/mol
Exact Mass379.98
IUPAC Name1-(4-bromophenyl)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(C=CC(=O)c2ccc(Br)cc2)cc(Cl)c1OC
InChIInChI=1S/C17H14BrClO3/c1-21-16-10-11(9-14(19)17(16)22-2)3-8-15(20)12-4-6-13(18)7-5-12/h3-10H,1-2H3
InChIKeyAWWPUSFTTFBEPN-UHFFFAOYSA-N
XLogP5.02
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.65
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3-chloro-4,5-dimethoxyphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one
CID 6214893
3-(3-chloro-4,5-dimethoxyphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 3980689
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-1-(3,4-dimethylphenyl)prop-2-en-1-one
CID 6218970
3-(3,4,5-trimethoxyphenyl)-1-[4-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]prop-2-en-1-one
CID 71835462
3-(3-chloro-4,5-dimethoxyphenyl)-1-naphthalen-2-ylprop-2-en-1-one
CID 5042284
3-(4-bromophenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 4811089
(Z)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoic acid
CID 2414113
(E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 2414116
3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 4824259
(E)-1-(4-tert-butylphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 7515639
[4-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-chlorobenzoate
CID 6125386
3-[4-[(4-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]prop-2-enoic acid
CID 20990656

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-en-1-one?
The IUPAC name of 1-(4-bromophenyl)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-en-1-one (CID 5216998) is 1-(4-bromophenyl)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for 1-(4-bromophenyl)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for 1-(4-bromophenyl)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-en-1-one is COc1cc(C=CC(=O)c2ccc(Br)cc2)cc(Cl)c1OC.
What is the InChIKey of 1-(4-bromophenyl)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-en-1-one?
The InChIKey is AWWPUSFTTFBEPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrClO3/c1-21-16-10-11(9-14(19)17(16)22-2)3-8-15(20)12-4-6-13(18)7-5-12/h3-10H,1-2H3.
What are the key properties of 1-(4-bromophenyl)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-en-1-one?
1-(4-bromophenyl)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-en-1-one has a molecular weight of 381.65 g/mol, XLogP of 5.02, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 5216998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).