methyl (E)-3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)prop-2-enoate

C18H17BrO4 — CID 91684947

IUPACmethyl (E)-3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)prop-2-enoate
SMILESCOC(=O)/C=C/c1cc(Br)c(OCc2ccccc2)c(OC)c1
InChIInChI=1S/C18H17BrO4/c1-21-16-11-14(8-9-17(20)22-2)10-15(19)18(16)23-12-13-6-4-3-5-7-13/h3-11H,12H2,1-2H3/b9-8+
InChIKeyQIZGQBAQBBEDEP-CMDGGOBGSA-N
MW377.23 g/mol
LogP4.22
Rot. Bonds6

About methyl (E)-3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)prop-2-enoate

methyl (E)-3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)prop-2-enoate (PubChem CID 91684947) has the molecular formula C18H17BrO4 and a molecular weight of 377.23 g/mol. Its IUPAC name is methyl (E)-3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)prop-2-enoate
PubChem CID91684947
Molecular FormulaC18H17BrO4
Molecular Weight377.23 g/mol
Exact Mass376.03
IUPAC Namemethyl (E)-3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)prop-2-enoate
SMILESCOC(=O)/C=C/c1cc(Br)c(OCc2ccccc2)c(OC)c1
InChIInChI=1S/C18H17BrO4/c1-21-16-11-14(8-9-17(20)22-2)10-15(19)18(16)23-12-13-6-4-3-5-7-13/h3-11H,12H2,1-2H3/b9-8+
InChIKeyQIZGQBAQBBEDEP-CMDGGOBGSA-N
XLogP4.22
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.23
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-N-(4-iodophenyl)prop-2-enamide
CID 3521503
3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-N-(2-propan-2-ylphenyl)prop-2-enamide
CID 5044357
(E)-3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-1-piperidin-1-ylprop-2-en-1-one
CID 19191926
3-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]prop-2-enoic acid
CID 4209529
3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-N-[4-(dimethylamino)phenyl]prop-2-enamide
CID 4219333
methyl (E)-3-[4-[(4-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]prop-2-enoate
CID 91685278
1-bromo-3-methoxy-5-[(Z)-2-nitroethenyl]-2-phenylmethoxybenzene
CID 23972782
N-(1,3-benzodioxol-5-yl)-3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)prop-2-enamide
CID 3368455
methyl (E)-3-[3-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]prop-2-enoate
CID 91685221
3-[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 20986160
prop-2-enyl (E)-3-[3-bromo-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoate
CID 91685340
3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]prop-2-enoic acid
CID 3525198

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)prop-2-enoate?
The IUPAC name of methyl (E)-3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)prop-2-enoate (CID 91684947) is methyl (E)-3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)prop-2-enoate.
What is the SMILES notation for methyl (E)-3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)prop-2-enoate?
The canonical SMILES for methyl (E)-3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)prop-2-enoate is COC(=O)/C=C/c1cc(Br)c(OCc2ccccc2)c(OC)c1.
What is the InChIKey of methyl (E)-3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)prop-2-enoate?
The InChIKey is QIZGQBAQBBEDEP-CMDGGOBGSA-N. The full InChI is InChI=1S/C18H17BrO4/c1-21-16-11-14(8-9-17(20)22-2)10-15(19)18(16)23-12-13-6-4-3-5-7-13/h3-11H,12H2,1-2H3/b9-8+.
What are the key properties of methyl (E)-3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)prop-2-enoate?
methyl (E)-3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)prop-2-enoate has a molecular weight of 377.23 g/mol, XLogP of 4.22, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 91684947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).