ethyl 3-[2-bromo-4-[(4-ethoxyphenyl)methoxy]-3,5-dimethoxyphenyl]prop-2-enoate

C22H25BrO6 — CID 141140358

IUPACethyl 3-[2-bromo-4-[(4-ethoxyphenyl)methoxy]-3,5-dimethoxyphenyl]prop-2-enoate
SMILESCCOC(=O)C=Cc1cc(OC)c(OCc2ccc(OCC)cc2)c(OC)c1Br
InChIInChI=1S/C22H25BrO6/c1-5-27-17-10-7-15(8-11-17)14-29-21-18(25-3)13-16(20(23)22(21)26-4)9-12-19(24)28-6-2/h7-13H,5-6,14H2,1-4H3
InChIKeyFUMWXMVQTGVJFM-UHFFFAOYSA-N
MW465.34 g/mol
LogP5.02
Rot. Bonds10

About ethyl 3-[2-bromo-4-[(4-ethoxyphenyl)methoxy]-3,5-dimethoxyphenyl]prop-2-enoate

ethyl 3-[2-bromo-4-[(4-ethoxyphenyl)methoxy]-3,5-dimethoxyphenyl]prop-2-enoate (PubChem CID 141140358) has the molecular formula C22H25BrO6 and a molecular weight of 465.34 g/mol. Its IUPAC name is ethyl 3-[2-bromo-4-[(4-ethoxyphenyl)methoxy]-3,5-dimethoxyphenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-[2-bromo-4-[(4-ethoxyphenyl)methoxy]-3,5-dimethoxyphenyl]prop-2-enoate
PubChem CID141140358
Molecular FormulaC22H25BrO6
Molecular Weight465.34 g/mol
Exact Mass464.08
IUPAC Nameethyl 3-[2-bromo-4-[(4-ethoxyphenyl)methoxy]-3,5-dimethoxyphenyl]prop-2-enoate
SMILESCCOC(=O)C=Cc1cc(OC)c(OCc2ccc(OCC)cc2)c(OC)c1Br
InChIInChI=1S/C22H25BrO6/c1-5-27-17-10-7-15(8-11-17)14-29-21-18(25-3)13-16(20(23)22(21)26-4)9-12-19(24)28-6-2/h7-13H,5-6,14H2,1-4H3
InChIKeyFUMWXMVQTGVJFM-UHFFFAOYSA-N
XLogP5.02
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.34
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-4-[(4-ethoxyphenyl)methoxy]-3,5-dimethoxybenzaldehyde
CID 141140359
3-[4-[(4-ethoxyphenyl)methoxy]-2,3,5-trimethoxyphenyl]prop-2-enoic acid
CID 141140361
(E)-3-(2,3-dibromo-5-methoxy-4-phenylmethoxyphenyl)prop-2-enoic acid
CID 155486743
(E)-3-(2-bromo-3,4,5-trimethoxyphenyl)prop-2-enoic acid
CID 121010104
ethyl 3-(2-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 70021024
ethyl (Z)-3-[3-methoxy-4-(methoxymethoxy)naphthalen-1-yl]prop-2-enoate
CID 10425877
ethyl 3-[4-[(4-ethoxyphenyl)methoxy]-3-(hydroxymethyl)phenyl]prop-2-enoate
CID 141145499
ethyl (E)-3-(2-bromo-5-methoxyphenyl)prop-2-enoate
CID 86584745
ethyl (E)-3-[2-methoxy-4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]prop-2-enoate
CID 88581651
3-[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 1008179
ethyl (E)-3-(2-bromo-4-hydroxyphenyl)prop-2-enoate
CID 118198345
ethyl (E)-3-(2-methoxy-4-methylphenyl)prop-2-enoate
CID 28689337

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-bromo-4-[(4-ethoxyphenyl)methoxy]-3,5-dimethoxyphenyl]prop-2-enoate?
The IUPAC name of ethyl 3-[2-bromo-4-[(4-ethoxyphenyl)methoxy]-3,5-dimethoxyphenyl]prop-2-enoate (CID 141140358) is ethyl 3-[2-bromo-4-[(4-ethoxyphenyl)methoxy]-3,5-dimethoxyphenyl]prop-2-enoate.
What is the SMILES notation for ethyl 3-[2-bromo-4-[(4-ethoxyphenyl)methoxy]-3,5-dimethoxyphenyl]prop-2-enoate?
The canonical SMILES for ethyl 3-[2-bromo-4-[(4-ethoxyphenyl)methoxy]-3,5-dimethoxyphenyl]prop-2-enoate is CCOC(=O)C=Cc1cc(OC)c(OCc2ccc(OCC)cc2)c(OC)c1Br.
What is the InChIKey of ethyl 3-[2-bromo-4-[(4-ethoxyphenyl)methoxy]-3,5-dimethoxyphenyl]prop-2-enoate?
The InChIKey is FUMWXMVQTGVJFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrO6/c1-5-27-17-10-7-15(8-11-17)14-29-21-18(25-3)13-16(20(23)22(21)26-4)9-12-19(24)28-6-2/h7-13H,5-6,14H2,1-4H3.
What are the key properties of ethyl 3-[2-bromo-4-[(4-ethoxyphenyl)methoxy]-3,5-dimethoxyphenyl]prop-2-enoate?
ethyl 3-[2-bromo-4-[(4-ethoxyphenyl)methoxy]-3,5-dimethoxyphenyl]prop-2-enoate has a molecular weight of 465.34 g/mol, XLogP of 5.02, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-bromo-4-[(4-ethoxyphenyl)methoxy]-3,5-dimethoxyphenyl]prop-2-enoate is sourced from PubChem (CID 141140358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).