prop-2-enyl (E)-3-[3-bromo-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoate

C19H18BrNO4 — CID 91685340

IUPACprop-2-enyl (E)-3-[3-bromo-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoate
SMILESC=CCOC(=O)/C=C/c1cc(Br)c(OCc2cccnc2)c(OC)c1
InChIInChI=1S/C19H18BrNO4/c1-3-9-24-18(22)7-6-14-10-16(20)19(17(11-14)23-2)25-13-15-5-4-8-21-12-15/h3-8,10-12H,1,9,13H2,2H3/b7-6+
InChIKeyWQTSGQTUDRDGEC-VOTSOKGWSA-N
MW404.26 g/mol
LogP4.17
Rot. Bonds8

About prop-2-enyl (E)-3-[3-bromo-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoate

prop-2-enyl (E)-3-[3-bromo-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoate (PubChem CID 91685340) has the molecular formula C19H18BrNO4 and a molecular weight of 404.26 g/mol. Its IUPAC name is prop-2-enyl (E)-3-[3-bromo-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoate.

Molecular Properties

Compound Nameprop-2-enyl (E)-3-[3-bromo-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoate
PubChem CID91685340
Molecular FormulaC19H18BrNO4
Molecular Weight404.26 g/mol
Exact Mass403.04
IUPAC Nameprop-2-enyl (E)-3-[3-bromo-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoate
SMILESC=CCOC(=O)/C=C/c1cc(Br)c(OCc2cccnc2)c(OC)c1
InChIInChI=1S/C19H18BrNO4/c1-3-9-24-18(22)7-6-14-10-16(20)19(17(11-14)23-2)25-13-15-5-4-8-21-12-15/h3-8,10-12H,1,9,13H2,2H3/b7-6+
InChIKeyWQTSGQTUDRDGEC-VOTSOKGWSA-N
XLogP4.17
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.26
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (E)-3-[3-bromo-5-chloro-4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoate
CID 91686164
methyl (E)-3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)prop-2-enoate
CID 91684947
prop-2-enyl (E)-3-(3-chloro-5-methoxy-4-phenylmethoxyphenyl)prop-2-enoate
CID 91684945
3-[[2-bromo-4-(bromomethyl)-6-methoxyphenoxy]methyl]pyridine
CID 43622762
3-(3-bromo-4-ethoxy-5-methoxyphenyl)-1-pyridin-3-ylprop-2-en-1-one
CID 4812869
prop-2-enyl 3-methoxy-4-(pyridin-3-ylmethoxy)benzoate
CID 91682612
3-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]prop-2-enoic acid
CID 4209529
3-[3,5-dimethyl-4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoic acid
CID 53405816
(E)-3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-1-piperidin-1-ylprop-2-en-1-one
CID 19191926
pyridin-3-ylmethyl 3-methoxy-4-prop-2-enoxybenzoate
CID 78829849
(E)-3-[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]prop-2-enoic acid
CID 134612729
(E)-3-(3-bromo-5-ethoxy-4-methoxyphenyl)-1-pyridin-3-ylprop-2-en-1-one
CID 8854223

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (E)-3-[3-bromo-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoate?
The IUPAC name of prop-2-enyl (E)-3-[3-bromo-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoate (CID 91685340) is prop-2-enyl (E)-3-[3-bromo-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoate.
What is the SMILES notation for prop-2-enyl (E)-3-[3-bromo-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoate?
The canonical SMILES for prop-2-enyl (E)-3-[3-bromo-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoate is C=CCOC(=O)/C=C/c1cc(Br)c(OCc2cccnc2)c(OC)c1.
What is the InChIKey of prop-2-enyl (E)-3-[3-bromo-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoate?
The InChIKey is WQTSGQTUDRDGEC-VOTSOKGWSA-N. The full InChI is InChI=1S/C19H18BrNO4/c1-3-9-24-18(22)7-6-14-10-16(20)19(17(11-14)23-2)25-13-15-5-4-8-21-12-15/h3-8,10-12H,1,9,13H2,2H3/b7-6+.
What are the key properties of prop-2-enyl (E)-3-[3-bromo-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoate?
prop-2-enyl (E)-3-[3-bromo-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoate has a molecular weight of 404.26 g/mol, XLogP of 4.17, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (E)-3-[3-bromo-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoate is sourced from PubChem (CID 91685340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).