(E)-3-(5-bromo-2-methoxyphenyl)-N-(2-oxochromen-6-yl)prop-2-enamide

C19H14BrNO4 — CID 2032727

IUPAC(E)-3-(5-bromo-2-methoxyphenyl)-N-(2-oxochromen-6-yl)prop-2-enamide
SMILESCOc1ccc(Br)cc1/C=C/C(=O)Nc1ccc2oc(=O)ccc2c1
InChIInChI=1S/C19H14BrNO4/c1-24-16-6-4-14(20)10-12(16)2-8-18(22)21-15-5-7-17-13(11-15)3-9-19(23)25-17/h2-11H,1H3,(H,21,22)/b8-2+
InChIKeyFYNCYHBAMZOFHJ-KRXBUXKQSA-N
MW400.23 g/mol
LogP4.22
Rot. Bonds4

About (E)-3-(5-bromo-2-methoxyphenyl)-N-(2-oxochromen-6-yl)prop-2-enamide

(E)-3-(5-bromo-2-methoxyphenyl)-N-(2-oxochromen-6-yl)prop-2-enamide (PubChem CID 2032727) has the molecular formula C19H14BrNO4 and a molecular weight of 400.23 g/mol. Its IUPAC name is (E)-3-(5-bromo-2-methoxyphenyl)-N-(2-oxochromen-6-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(5-bromo-2-methoxyphenyl)-N-(2-oxochromen-6-yl)prop-2-enamide
PubChem CID2032727
Molecular FormulaC19H14BrNO4
Molecular Weight400.23 g/mol
Exact Mass399.01
IUPAC Name(E)-3-(5-bromo-2-methoxyphenyl)-N-(2-oxochromen-6-yl)prop-2-enamide
SMILESCOc1ccc(Br)cc1/C=C/C(=O)Nc1ccc2oc(=O)ccc2c1
InChIInChI=1S/C19H14BrNO4/c1-24-16-6-4-14(20)10-12(16)2-8-18(22)21-15-5-7-17-13(11-15)3-9-19(23)25-17/h2-11H,1H3,(H,21,22)/b8-2+
InChIKeyFYNCYHBAMZOFHJ-KRXBUXKQSA-N
XLogP4.22
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.23
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(3,5-dibromo-2-methoxyphenyl)-N-(2-oxochromen-6-yl)prop-2-enamide
CID 4263885
(E)-3-(5-bromo-2-methoxyphenyl)-N-(3,4-dimethoxyphenyl)prop-2-enamide
CID 19206457
(E)-N-(2-oxochromen-6-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 162649422
(E)-3-(5-bromo-2-methoxyphenyl)-N-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]prop-2-enamide
CID 17117114
(E)-3-(5-bromo-2-methoxyphenyl)-N-(3-chloro-4-methoxyphenyl)prop-2-enamide
CID 1116370
(E)-3-(5-bromo-2-methoxyphenyl)-N-(2-naphthalen-2-yl-1,3-benzoxazol-5-yl)prop-2-enamide
CID 17117155
3-(5-bromo-2-methoxyphenyl)-N-[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]prop-2-enamide
CID 1395820
(E)-3-(5-bromo-2-methoxyphenyl)-N-(4-iodophenyl)prop-2-enamide
CID 17111218
(E)-3-(5-bromo-2-methoxyphenyl)-N-pyridin-4-ylprop-2-enamide
CID 41177590
3-(5-bromo-2-methoxyphenyl)-N-phenylprop-2-enamide
CID 4989613
5-bromo-2-methoxy-N-[(2-oxochromen-6-yl)carbamothioyl]benzamide
CID 3974750
(E)-N-[2-(2-bromo-5-iodophenyl)-1,3-benzoxazol-5-yl]-3-(5-bromo-2-methoxyphenyl)prop-2-enamide
CID 6304465

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-bromo-2-methoxyphenyl)-N-(2-oxochromen-6-yl)prop-2-enamide?
The IUPAC name of (E)-3-(5-bromo-2-methoxyphenyl)-N-(2-oxochromen-6-yl)prop-2-enamide (CID 2032727) is (E)-3-(5-bromo-2-methoxyphenyl)-N-(2-oxochromen-6-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(5-bromo-2-methoxyphenyl)-N-(2-oxochromen-6-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(5-bromo-2-methoxyphenyl)-N-(2-oxochromen-6-yl)prop-2-enamide is COc1ccc(Br)cc1/C=C/C(=O)Nc1ccc2oc(=O)ccc2c1.
What is the InChIKey of (E)-3-(5-bromo-2-methoxyphenyl)-N-(2-oxochromen-6-yl)prop-2-enamide?
The InChIKey is FYNCYHBAMZOFHJ-KRXBUXKQSA-N. The full InChI is InChI=1S/C19H14BrNO4/c1-24-16-6-4-14(20)10-12(16)2-8-18(22)21-15-5-7-17-13(11-15)3-9-19(23)25-17/h2-11H,1H3,(H,21,22)/b8-2+.
What are the key properties of (E)-3-(5-bromo-2-methoxyphenyl)-N-(2-oxochromen-6-yl)prop-2-enamide?
(E)-3-(5-bromo-2-methoxyphenyl)-N-(2-oxochromen-6-yl)prop-2-enamide has a molecular weight of 400.23 g/mol, XLogP of 4.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-bromo-2-methoxyphenyl)-N-(2-oxochromen-6-yl)prop-2-enamide is sourced from PubChem (CID 2032727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).