(E)-N-(4-methyl-2-oxochromen-7-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide

C22H21NO6 — CID 26878528

IUPAC(E)-N-(4-methyl-2-oxochromen-7-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)Nc2ccc3c(C)cc(=O)oc3c2)cc(OC)c1OC
InChIInChI=1S/C22H21NO6/c1-13-9-21(25)29-17-12-15(6-7-16(13)17)23-20(24)8-5-14-10-18(26-2)22(28-4)19(11-14)27-3/h5-12H,1-4H3,(H,23,24)/b8-5+
InChIKeyYOMXYNPRGZMSET-VMPITWQZSA-N
MW395.41 g/mol
LogP3.78
Rot. Bonds6

About (E)-N-(4-methyl-2-oxochromen-7-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide

(E)-N-(4-methyl-2-oxochromen-7-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide (PubChem CID 26878528) has the molecular formula C22H21NO6 and a molecular weight of 395.41 g/mol. Its IUPAC name is (E)-N-(4-methyl-2-oxochromen-7-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(4-methyl-2-oxochromen-7-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
PubChem CID26878528
Molecular FormulaC22H21NO6
Molecular Weight395.41 g/mol
Exact Mass395.14
IUPAC Name(E)-N-(4-methyl-2-oxochromen-7-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)Nc2ccc3c(C)cc(=O)oc3c2)cc(OC)c1OC
InChIInChI=1S/C22H21NO6/c1-13-9-21(25)29-17-12-15(6-7-16(13)17)23-20(24)8-5-14-10-18(26-2)22(28-4)19(11-14)27-3/h5-12H,1-4H3,(H,23,24)/b8-5+
InChIKeyYOMXYNPRGZMSET-VMPITWQZSA-N
XLogP3.78
TPSA87.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.41
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-(4-methyl-2-oxochromen-7-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-(4-methyl-2-oxochromen-7-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide (CID 26878528) is (E)-N-(4-methyl-2-oxochromen-7-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(4-methyl-2-oxochromen-7-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(4-methyl-2-oxochromen-7-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide is COc1cc(/C=C/C(=O)Nc2ccc3c(C)cc(=O)oc3c2)cc(OC)c1OC.
What is the InChIKey of (E)-N-(4-methyl-2-oxochromen-7-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The InChIKey is YOMXYNPRGZMSET-VMPITWQZSA-N. The full InChI is InChI=1S/C22H21NO6/c1-13-9-21(25)29-17-12-15(6-7-16(13)17)23-20(24)8-5-14-10-18(26-2)22(28-4)19(11-14)27-3/h5-12H,1-4H3,(H,23,24)/b8-5+.
What are the key properties of (E)-N-(4-methyl-2-oxochromen-7-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
(E)-N-(4-methyl-2-oxochromen-7-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide has a molecular weight of 395.41 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(4-methyl-2-oxochromen-7-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 26878528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).