1-[4-(4-bromobutoxy)phenyl]-3-(3-methoxyphenyl)prop-2-en-1-one

C20H21BrO3 — CID 168866675

IUPAC1-[4-(4-bromobutoxy)phenyl]-3-(3-methoxyphenyl)prop-2-en-1-one
SMILESCOc1cccc(C=CC(=O)c2ccc(OCCCCBr)cc2)c1
InChIInChI=1S/C20H21BrO3/c1-23-19-6-4-5-16(15-19)7-12-20(22)17-8-10-18(11-9-17)24-14-3-2-13-21/h4-12,15H,2-3,13-14H2,1H3
InChIKeyXUDMBURLJBBXMA-UHFFFAOYSA-N
MW389.29 g/mol
LogP5.15
Rot. Bonds9

About 1-[4-(4-bromobutoxy)phenyl]-3-(3-methoxyphenyl)prop-2-en-1-one

1-[4-(4-bromobutoxy)phenyl]-3-(3-methoxyphenyl)prop-2-en-1-one (PubChem CID 168866675) has the molecular formula C20H21BrO3 and a molecular weight of 389.29 g/mol. Its IUPAC name is 1-[4-(4-bromobutoxy)phenyl]-3-(3-methoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-(4-bromobutoxy)phenyl]-3-(3-methoxyphenyl)prop-2-en-1-one
PubChem CID168866675
Molecular FormulaC20H21BrO3
Molecular Weight389.29 g/mol
Exact Mass388.07
IUPAC Name1-[4-(4-bromobutoxy)phenyl]-3-(3-methoxyphenyl)prop-2-en-1-one
SMILESCOc1cccc(C=CC(=O)c2ccc(OCCCCBr)cc2)c1
InChIInChI=1S/C20H21BrO3/c1-23-19-6-4-5-16(15-19)7-12-20(22)17-8-10-18(11-9-17)24-14-3-2-13-21/h4-12,15H,2-3,13-14H2,1H3
InChIKeyXUDMBURLJBBXMA-UHFFFAOYSA-N
XLogP5.15
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.29
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-(4-ethoxyphenyl)-3-(3-methoxyphenyl)prop-2-en-1-one
CID 5346015
(Z)-3-(3-methoxyphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 92913082
1-[4-(3-bromopropoxy)phenyl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 151785778
(E)-3-[3-(2-methoxyethoxy)phenyl]-1-(6-methoxynaphthalen-2-yl)prop-2-en-1-one
CID 52683145
[3-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] (E)-3-(4-tetradecoxyphenyl)prop-2-enoate
CID 102308662
(E)-3-(3,5-dimethoxyphenyl)-1-(4-pentoxyphenyl)prop-2-en-1-one
CID 70291591
[4-[3-(3-methoxyphenyl)prop-2-enoyl]phenyl] 4-methoxybenzoate
CID 3494985
(E)-3-(3-methoxyphenyl)-1-(4-phenylphenyl)prop-2-en-1-one
CID 12632556
(E)-3-[4-(3-bromopropoxy)phenyl]-1-(4-hexadecoxyphenyl)prop-2-en-1-one
CID 101163513
3-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]benzoic acid
CID 91944332
3-(3-ethoxyphenyl)-1-(3-methoxyphenyl)prop-2-en-1-one
CID 75890323
[4-[(E)-3-(3-methoxyphenyl)prop-2-enoyl]phenyl] 2-bromobenzoate
CID 6124458

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-bromobutoxy)phenyl]-3-(3-methoxyphenyl)prop-2-en-1-one?
The IUPAC name of 1-[4-(4-bromobutoxy)phenyl]-3-(3-methoxyphenyl)prop-2-en-1-one (CID 168866675) is 1-[4-(4-bromobutoxy)phenyl]-3-(3-methoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for 1-[4-(4-bromobutoxy)phenyl]-3-(3-methoxyphenyl)prop-2-en-1-one?
The canonical SMILES for 1-[4-(4-bromobutoxy)phenyl]-3-(3-methoxyphenyl)prop-2-en-1-one is COc1cccc(C=CC(=O)c2ccc(OCCCCBr)cc2)c1.
What is the InChIKey of 1-[4-(4-bromobutoxy)phenyl]-3-(3-methoxyphenyl)prop-2-en-1-one?
The InChIKey is XUDMBURLJBBXMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrO3/c1-23-19-6-4-5-16(15-19)7-12-20(22)17-8-10-18(11-9-17)24-14-3-2-13-21/h4-12,15H,2-3,13-14H2,1H3.
What are the key properties of 1-[4-(4-bromobutoxy)phenyl]-3-(3-methoxyphenyl)prop-2-en-1-one?
1-[4-(4-bromobutoxy)phenyl]-3-(3-methoxyphenyl)prop-2-en-1-one has a molecular weight of 389.29 g/mol, XLogP of 5.15, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-bromobutoxy)phenyl]-3-(3-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 168866675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).