methyl (E)-3-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoate

C17H14BrClO3 — CID 102535216

IUPACmethyl (E)-3-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cc(Br)ccc1OCc1ccccc1Cl
InChIInChI=1S/C17H14BrClO3/c1-21-17(20)9-6-12-10-14(18)7-8-16(12)22-11-13-4-2-3-5-15(13)19/h2-10H,11H2,1H3/b9-6+
InChIKeyAXIAIMBLPYGXIC-RMKNXTFCSA-N
MW381.65 g/mol
LogP4.87
Rot. Bonds5

About methyl (E)-3-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoate

methyl (E)-3-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoate (PubChem CID 102535216) has the molecular formula C17H14BrClO3 and a molecular weight of 381.65 g/mol. Its IUPAC name is methyl (E)-3-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoate
PubChem CID102535216
Molecular FormulaC17H14BrClO3
Molecular Weight381.65 g/mol
Exact Mass379.98
IUPAC Namemethyl (E)-3-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cc(Br)ccc1OCc1ccccc1Cl
InChIInChI=1S/C17H14BrClO3/c1-21-17(20)9-6-12-10-14(18)7-8-16(12)22-11-13-4-2-3-5-15(13)19/h2-10H,11H2,1H3/b9-6+
InChIKeyAXIAIMBLPYGXIC-RMKNXTFCSA-N
XLogP4.87
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.65
LogP ≤ 54.87
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

(Z)-3-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 42309429
5-bromo-2-[(2-chlorophenyl)methoxy]benzaldehyde
CID 882526
(NZ)-N-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylidene]hydroxylamine
CID 51491083
3-(5-bromo-2-ethoxyphenyl)-N-(2-chlorophenyl)prop-2-enamide
CID 1182153
methyl 2-[(5E)-5-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 2177866
methyl (E)-3-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoate
CID 17245052
methyl (E)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]prop-2-enoate
CID 102535059
2-[2-[[(E)-3-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 102535232
N-[(E)-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-3,4-dimethoxybenzamide
CID 126323155
N'-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-N-(2-methoxyphenyl)propanediamide
CID 4679540
methyl (E)-3-[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]prop-2-enoate
CID 91684683
N'-[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]-2-chlorobenzohydrazide
CID 9339315

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoate (CID 102535216) is methyl (E)-3-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoate is COC(=O)/C=C/c1cc(Br)ccc1OCc1ccccc1Cl.
What is the InChIKey of methyl (E)-3-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoate?
The InChIKey is AXIAIMBLPYGXIC-RMKNXTFCSA-N. The full InChI is InChI=1S/C17H14BrClO3/c1-21-17(20)9-6-12-10-14(18)7-8-16(12)22-11-13-4-2-3-5-15(13)19/h2-10H,11H2,1H3/b9-6+.
What are the key properties of methyl (E)-3-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoate?
methyl (E)-3-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoate has a molecular weight of 381.65 g/mol, XLogP of 4.87, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoate is sourced from PubChem (CID 102535216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).