[3-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]phenyl] propanoate

C19H18BrNO4 — CID 17341954

IUPAC[3-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]phenyl] propanoate
SMILESCCC(=O)Oc1cccc(NC(=O)/C=C/c2cc(Br)ccc2OC)c1
InChIInChI=1S/C19H18BrNO4/c1-3-19(23)25-16-6-4-5-15(12-16)21-18(22)10-7-13-11-14(20)8-9-17(13)24-2/h4-12H,3H2,1-2H3,(H,21,22)/b10-7+
InChIKeyMOWSYRZCXKEVPU-JXMROGBWSA-N
MW404.26 g/mol
LogP4.43
Rot. Bonds6

About [3-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]phenyl] propanoate

[3-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]phenyl] propanoate (PubChem CID 17341954) has the molecular formula C19H18BrNO4 and a molecular weight of 404.26 g/mol. Its IUPAC name is [3-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]phenyl] propanoate.

Molecular Properties

Compound Name[3-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]phenyl] propanoate
PubChem CID17341954
Molecular FormulaC19H18BrNO4
Molecular Weight404.26 g/mol
Exact Mass403.04
IUPAC Name[3-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]phenyl] propanoate
SMILESCCC(=O)Oc1cccc(NC(=O)/C=C/c2cc(Br)ccc2OC)c1
InChIInChI=1S/C19H18BrNO4/c1-3-19(23)25-16-6-4-5-15(12-16)21-18(22)10-7-13-11-14(20)8-9-17(13)24-2/h4-12H,3H2,1-2H3,(H,21,22)/b10-7+
InChIKeyMOWSYRZCXKEVPU-JXMROGBWSA-N
XLogP4.43
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.26
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(5-bromo-2-methoxyphenyl)-N-phenylprop-2-enamide
CID 4989613
(E)-3-(5-bromo-2-methoxyphenyl)-N-(3,4-dimethoxyphenyl)prop-2-enamide
CID 19206457
(E)-3-(5-bromo-2-methoxyphenyl)-N-pyridin-4-ylprop-2-enamide
CID 41177590
(E)-3-(5-bromo-2-methoxyphenyl)-N-(3-chloro-4-methoxyphenyl)prop-2-enamide
CID 1116370
N-[3-[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]phenyl]propanamide
CID 6284238
(E)-3-(5-bromo-2-methoxyphenyl)-N-(4-iodophenyl)prop-2-enamide
CID 17111218
(E)-3-(5-bromo-2-methoxyphenyl)-N-(2-ethoxyphenyl)prop-2-enamide
CID 7935033
3-(5-bromo-2-methoxyphenyl)-N-(6-methoxy-3-pyridinyl)prop-2-enamide
CID 74713789
(E)-3-(5-bromo-2-methoxyphenyl)-N-[4-(trifluoromethoxy)phenyl]prop-2-enamide
CID 1371675
(E)-3-(5-bromo-2-methoxyphenyl)-N-[4-(4-chlorophenoxy)phenyl]prop-2-enamide
CID 17111288
3-(5-bromo-2-ethoxyphenyl)-N-(2-methoxyphenyl)prop-2-enamide
CID 4099886
N-[4-[3-(5-bromo-2-methoxyphenyl)prop-2-enoylamino]-2-methoxyphenyl]-2-methylpropanamide
CID 3332193

Frequently Asked Questions

What is the IUPAC name of [3-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]phenyl] propanoate?
The IUPAC name of [3-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]phenyl] propanoate (CID 17341954) is [3-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]phenyl] propanoate.
What is the SMILES notation for [3-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]phenyl] propanoate?
The canonical SMILES for [3-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]phenyl] propanoate is CCC(=O)Oc1cccc(NC(=O)/C=C/c2cc(Br)ccc2OC)c1.
What is the InChIKey of [3-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]phenyl] propanoate?
The InChIKey is MOWSYRZCXKEVPU-JXMROGBWSA-N. The full InChI is InChI=1S/C19H18BrNO4/c1-3-19(23)25-16-6-4-5-15(12-16)21-18(22)10-7-13-11-14(20)8-9-17(13)24-2/h4-12H,3H2,1-2H3,(H,21,22)/b10-7+.
What are the key properties of [3-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]phenyl] propanoate?
[3-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]phenyl] propanoate has a molecular weight of 404.26 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]phenyl] propanoate is sourced from PubChem (CID 17341954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).