3-(3,5-dibromo-2-methoxyphenyl)-N-(2-oxochromen-6-yl)prop-2-enamide

C19H13Br2NO4 — CID 4263885

IUPAC3-(3,5-dibromo-2-methoxyphenyl)-N-(2-oxochromen-6-yl)prop-2-enamide
SMILESCOc1c(Br)cc(Br)cc1C=CC(=O)Nc1ccc2oc(=O)ccc2c1
InChIInChI=1S/C19H13Br2NO4/c1-25-19-12(8-13(20)10-15(19)21)2-6-17(23)22-14-4-5-16-11(9-14)3-7-18(24)26-16/h2-10H,1H3,(H,22,23)
InChIKeyNRYAVHUDVYFFQD-UHFFFAOYSA-N
MW479.12 g/mol
LogP4.98
Rot. Bonds4

About 3-(3,5-dibromo-2-methoxyphenyl)-N-(2-oxochromen-6-yl)prop-2-enamide

3-(3,5-dibromo-2-methoxyphenyl)-N-(2-oxochromen-6-yl)prop-2-enamide (PubChem CID 4263885) has the molecular formula C19H13Br2NO4 and a molecular weight of 479.12 g/mol. Its IUPAC name is 3-(3,5-dibromo-2-methoxyphenyl)-N-(2-oxochromen-6-yl)prop-2-enamide.

Molecular Properties

Compound Name3-(3,5-dibromo-2-methoxyphenyl)-N-(2-oxochromen-6-yl)prop-2-enamide
PubChem CID4263885
Molecular FormulaC19H13Br2NO4
Molecular Weight479.12 g/mol
Exact Mass476.92
IUPAC Name3-(3,5-dibromo-2-methoxyphenyl)-N-(2-oxochromen-6-yl)prop-2-enamide
SMILESCOc1c(Br)cc(Br)cc1C=CC(=O)Nc1ccc2oc(=O)ccc2c1
InChIInChI=1S/C19H13Br2NO4/c1-25-19-12(8-13(20)10-15(19)21)2-6-17(23)22-14-4-5-16-11(9-14)3-7-18(24)26-16/h2-10H,1H3,(H,22,23)
InChIKeyNRYAVHUDVYFFQD-UHFFFAOYSA-N
XLogP4.98
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.12
LogP ≤ 54.98
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

(E)-3-(5-bromo-2-methoxyphenyl)-N-(2-oxochromen-6-yl)prop-2-enamide
CID 2032727
(E)-N-(2-oxochromen-6-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 162649422
(E)-3-(3,5-dibromo-2-methoxyphenyl)-N-(1,3-dioxoisoindol-5-yl)prop-2-enamide
CID 17172124
N-(3-chloro-4-methoxyphenyl)-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enamide
CID 1116383
ethyl 4-[[(E)-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enoyl]amino]benzoate
CID 17117496
(E)-3-(3,5-dibromo-2-methoxyphenyl)-N-[3-(4-oxo-3,1-benzoxazin-2-yl)phenyl]prop-2-enamide
CID 17359737
N-[(3-bromo-4-methoxyphenyl)carbamothioyl]-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enamide
CID 5090207
(E)-3-(3,5-dibromo-2-methoxyphenyl)-N-naphthalen-1-ylprop-2-enamide
CID 17111204
(E)-3-(5-bromo-1-benzofuran-2-yl)-N-(2-oxochromen-7-yl)prop-2-enamide
CID 51370939
(E)-3-(3,5-dibromo-2-methoxyphenyl)-N-(4-methyl-1,3-thiazol-2-yl)prop-2-enamide
CID 17361653
3-(3,5-dibromo-2-methoxyphenyl)-N-(2,5-dimethylphenyl)prop-2-enamide
CID 3632824
(E)-3-(3,5-dibromo-2-methoxyphenyl)-N-[4-[(2R)-2-methylpiperidin-1-yl]phenyl]prop-2-enamide
CID 40864691

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dibromo-2-methoxyphenyl)-N-(2-oxochromen-6-yl)prop-2-enamide?
The IUPAC name of 3-(3,5-dibromo-2-methoxyphenyl)-N-(2-oxochromen-6-yl)prop-2-enamide (CID 4263885) is 3-(3,5-dibromo-2-methoxyphenyl)-N-(2-oxochromen-6-yl)prop-2-enamide.
What is the SMILES notation for 3-(3,5-dibromo-2-methoxyphenyl)-N-(2-oxochromen-6-yl)prop-2-enamide?
The canonical SMILES for 3-(3,5-dibromo-2-methoxyphenyl)-N-(2-oxochromen-6-yl)prop-2-enamide is COc1c(Br)cc(Br)cc1C=CC(=O)Nc1ccc2oc(=O)ccc2c1.
What is the InChIKey of 3-(3,5-dibromo-2-methoxyphenyl)-N-(2-oxochromen-6-yl)prop-2-enamide?
The InChIKey is NRYAVHUDVYFFQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13Br2NO4/c1-25-19-12(8-13(20)10-15(19)21)2-6-17(23)22-14-4-5-16-11(9-14)3-7-18(24)26-16/h2-10H,1H3,(H,22,23).
What are the key properties of 3-(3,5-dibromo-2-methoxyphenyl)-N-(2-oxochromen-6-yl)prop-2-enamide?
3-(3,5-dibromo-2-methoxyphenyl)-N-(2-oxochromen-6-yl)prop-2-enamide has a molecular weight of 479.12 g/mol, XLogP of 4.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dibromo-2-methoxyphenyl)-N-(2-oxochromen-6-yl)prop-2-enamide is sourced from PubChem (CID 4263885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).