(E)-3-(2-bromophenyl)-1-[3-methoxy-4-(2-methoxyethoxy)phenyl]prop-2-en-1-one

C19H19BrO4 — CID 52644024

IUPAC(E)-3-(2-bromophenyl)-1-[3-methoxy-4-(2-methoxyethoxy)phenyl]prop-2-en-1-one
SMILESCOCCOc1ccc(C(=O)/C=C/c2ccccc2Br)cc1OC
InChIInChI=1S/C19H19BrO4/c1-22-11-12-24-18-10-8-15(13-19(18)23-2)17(21)9-7-14-5-3-4-6-16(14)20/h3-10,13H,11-12H2,1-2H3/b9-7+
InChIKeyHNZGBNPUDKRVOW-VQHVLOKHSA-N
MW391.26 g/mol
LogP4.38
Rot. Bonds8

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

(E)-3-(2-bromophenyl)-1-[3-methoxy-4-(2-methoxyethoxy)phenyl]prop-2-en-1-one (PubChem CID 52644024) has the molecular formula C19H19BrO4 and a molecular weight of 391.26 g/mol. Its IUPAC name is (E)-3-(2-bromophenyl)-1-[3-methoxy-4-(2-methoxyethoxy)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2-bromophenyl)-1-[3-methoxy-4-(2-methoxyethoxy)phenyl]prop-2-en-1-one
PubChem CID52644024
Molecular FormulaC19H19BrO4
Molecular Weight391.26 g/mol
Exact Mass390.05
IUPAC Name(E)-3-(2-bromophenyl)-1-[3-methoxy-4-(2-methoxyethoxy)phenyl]prop-2-en-1-one
SMILESCOCCOc1ccc(C(=O)/C=C/c2ccccc2Br)cc1OC
InChIInChI=1S/C19H19BrO4/c1-22-11-12-24-18-10-8-15(13-19(18)23-2)17(21)9-7-14-5-3-4-6-16(14)20/h3-10,13H,11-12H2,1-2H3/b9-7+
InChIKeyHNZGBNPUDKRVOW-VQHVLOKHSA-N
XLogP4.38
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.26
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-[3-methoxy-4-(2-methoxyethoxy)phenyl]-3-(3-methylphenyl)prop-2-en-1-one
CID 52644018
2-[2-methoxy-4-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]phenoxy]acetic acid
CID 9448707
(E)-1-[3-methoxy-4-(2-methoxyethoxy)phenyl]-3-(3-methoxy-4-propoxyphenyl)prop-2-en-1-one
CID 55768978
3-(3-fluorophenyl)-1-[3-methoxy-4-(2-methoxyethoxy)phenyl]prop-2-en-1-one
CID 75891129
3-(3,4-difluorophenyl)-1-[3-methoxy-4-(2-methoxyethoxy)phenyl]prop-2-en-1-one
CID 75891151
(E)-1-(3,4-dimethoxyphenyl)-3-(2-phenylphenyl)prop-2-en-1-one
CID 175745581
(E)-3-(2-bromophenyl)-1-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]prop-2-en-1-one
CID 33007245
(E)-3-(2-bromophenyl)-1-[3-[3-[3-[(E)-3-(2-bromophenyl)prop-2-enoyl]phenoxy]propoxy]phenyl]prop-2-en-1-one
CID 169487983
(E)-3-(3-bromo-2,4-dimethoxyphenyl)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 134884918
(Z)-1-(3,4-dimethoxyphenyl)-3-phenylprop-2-en-1-one
CID 92997690
[2-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]phenyl] 3,4-dimethoxybenzoate
CID 6125318
3-(2,5-dimethoxyphenyl)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 2860349

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-bromophenyl)-1-[3-methoxy-4-(2-methoxyethoxy)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-3-(2-bromophenyl)-1-[3-methoxy-4-(2-methoxyethoxy)phenyl]prop-2-en-1-one (CID 52644024) is (E)-3-(2-bromophenyl)-1-[3-methoxy-4-(2-methoxyethoxy)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2-bromophenyl)-1-[3-methoxy-4-(2-methoxyethoxy)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(2-bromophenyl)-1-[3-methoxy-4-(2-methoxyethoxy)phenyl]prop-2-en-1-one is COCCOc1ccc(C(=O)/C=C/c2ccccc2Br)cc1OC.
What is the InChIKey of (E)-3-(2-bromophenyl)-1-[3-methoxy-4-(2-methoxyethoxy)phenyl]prop-2-en-1-one?
The InChIKey is HNZGBNPUDKRVOW-VQHVLOKHSA-N. The full InChI is InChI=1S/C19H19BrO4/c1-22-11-12-24-18-10-8-15(13-19(18)23-2)17(21)9-7-14-5-3-4-6-16(14)20/h3-10,13H,11-12H2,1-2H3/b9-7+.
What are the key properties of (E)-3-(2-bromophenyl)-1-[3-methoxy-4-(2-methoxyethoxy)phenyl]prop-2-en-1-one?
(E)-3-(2-bromophenyl)-1-[3-methoxy-4-(2-methoxyethoxy)phenyl]prop-2-en-1-one has a molecular weight of 391.26 g/mol, XLogP of 4.38, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-bromophenyl)-1-[3-methoxy-4-(2-methoxyethoxy)phenyl]prop-2-en-1-one is sourced from PubChem (CID 52644024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).