(3,4-dimethoxyphenyl)methyl (E)-3-(3-bromophenyl)prop-2-enoate

C18H17BrO4 — CID 9097097

IUPAC(3,4-dimethoxyphenyl)methyl (E)-3-(3-bromophenyl)prop-2-enoate
SMILESCOc1ccc(COC(=O)/C=C/c2cccc(Br)c2)cc1OC
InChIInChI=1S/C18H17BrO4/c1-21-16-8-6-14(11-17(16)22-2)12-23-18(20)9-7-13-4-3-5-15(19)10-13/h3-11H,12H2,1-2H3/b9-7+
InChIKeyBJDVCSLVIBDSAE-VQHVLOKHSA-N
MW377.23 g/mol
LogP4.22
Rot. Bonds6

About (3,4-dimethoxyphenyl)methyl (E)-3-(3-bromophenyl)prop-2-enoate

(3,4-dimethoxyphenyl)methyl (E)-3-(3-bromophenyl)prop-2-enoate (PubChem CID 9097097) has the molecular formula C18H17BrO4 and a molecular weight of 377.23 g/mol. Its IUPAC name is (3,4-dimethoxyphenyl)methyl (E)-3-(3-bromophenyl)prop-2-enoate.

Molecular Properties

Compound Name(3,4-dimethoxyphenyl)methyl (E)-3-(3-bromophenyl)prop-2-enoate
PubChem CID9097097
Molecular FormulaC18H17BrO4
Molecular Weight377.23 g/mol
Exact Mass376.03
IUPAC Name(3,4-dimethoxyphenyl)methyl (E)-3-(3-bromophenyl)prop-2-enoate
SMILESCOc1ccc(COC(=O)/C=C/c2cccc(Br)c2)cc1OC
InChIInChI=1S/C18H17BrO4/c1-21-16-8-6-14(11-17(16)22-2)12-23-18(20)9-7-13-4-3-5-15(19)10-13/h3-11H,12H2,1-2H3/b9-7+
InChIKeyBJDVCSLVIBDSAE-VQHVLOKHSA-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

(3,4-dimethoxyphenyl)methyl (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate
CID 9097003
(3-chlorophenyl)methyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 7668773
(2-methoxyphenyl) (E)-3-(3-bromophenyl)prop-2-enoate
CID 8778589
ethyl (Z)-3-(3-bromophenyl)prop-2-enoate
CID 124561754
(4-hydroxy-3-methoxyphenyl)methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 175420100
(3-bromophenyl)methyl (E)-3-(4-methylphenyl)prop-2-enoate
CID 7574735
methyl (E)-3-(3-bromophenyl)prop-2-enoate
CID 1482751
(3,4-dimethoxyphenyl)methyl (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 9096969
2-(3,4-dimethoxyphenyl)ethyl (E)-3-phenylprop-2-enoate
CID 155112210
(3-chlorophenyl)methyl (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoate
CID 7485964
(2,6-dichlorophenyl)methyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 2370953
(E)-3-(3-bromophenyl)-N-[(4-ethoxy-3-methoxyphenyl)methyl]-N-methylprop-2-enamide
CID 2450532

Frequently Asked Questions

What is the IUPAC name of (3,4-dimethoxyphenyl)methyl (E)-3-(3-bromophenyl)prop-2-enoate?
The IUPAC name of (3,4-dimethoxyphenyl)methyl (E)-3-(3-bromophenyl)prop-2-enoate (CID 9097097) is (3,4-dimethoxyphenyl)methyl (E)-3-(3-bromophenyl)prop-2-enoate.
What is the SMILES notation for (3,4-dimethoxyphenyl)methyl (E)-3-(3-bromophenyl)prop-2-enoate?
The canonical SMILES for (3,4-dimethoxyphenyl)methyl (E)-3-(3-bromophenyl)prop-2-enoate is COc1ccc(COC(=O)/C=C/c2cccc(Br)c2)cc1OC.
What is the InChIKey of (3,4-dimethoxyphenyl)methyl (E)-3-(3-bromophenyl)prop-2-enoate?
The InChIKey is BJDVCSLVIBDSAE-VQHVLOKHSA-N. The full InChI is InChI=1S/C18H17BrO4/c1-21-16-8-6-14(11-17(16)22-2)12-23-18(20)9-7-13-4-3-5-15(19)10-13/h3-11H,12H2,1-2H3/b9-7+.
What are the key properties of (3,4-dimethoxyphenyl)methyl (E)-3-(3-bromophenyl)prop-2-enoate?
(3,4-dimethoxyphenyl)methyl (E)-3-(3-bromophenyl)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 (3,4-dimethoxyphenyl)methyl (E)-3-(3-bromophenyl)prop-2-enoate is sourced from PubChem (CID 9097097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).