(E)-N-(2-oxochromen-6-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide

C21H19NO6 — CID 162649422

IUPAC(E)-N-(2-oxochromen-6-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)Nc2ccc3oc(=O)ccc3c2)cc(OC)c1OC
InChIInChI=1S/C21H19NO6/c1-25-17-10-13(11-18(26-2)21(17)27-3)4-8-19(23)22-15-6-7-16-14(12-15)5-9-20(24)28-16/h4-12H,1-3H3,(H,22,23)/b8-4+
InChIKeyJLBSOIAPINYYML-XBXARRHUSA-N
MW381.38 g/mol
LogP3.47
Rot. Bonds6

About (E)-N-(2-oxochromen-6-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide

(E)-N-(2-oxochromen-6-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide (PubChem CID 162649422) has the molecular formula C21H19NO6 and a molecular weight of 381.38 g/mol. Its IUPAC name is (E)-N-(2-oxochromen-6-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(2-oxochromen-6-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
PubChem CID162649422
Molecular FormulaC21H19NO6
Molecular Weight381.38 g/mol
Exact Mass381.12
IUPAC Name(E)-N-(2-oxochromen-6-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)Nc2ccc3oc(=O)ccc3c2)cc(OC)c1OC
InChIInChI=1S/C21H19NO6/c1-25-17-10-13(11-18(26-2)21(17)27-3)4-8-19(23)22-15-6-7-16-14(12-15)5-9-20(24)28-16/h4-12H,1-3H3,(H,22,23)/b8-4+
InChIKeyJLBSOIAPINYYML-XBXARRHUSA-N
XLogP3.47
TPSA87.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.38
LogP ≤ 53.47
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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Related Compounds

(E)-3-(5-bromo-2-methoxyphenyl)-N-(2-oxochromen-6-yl)prop-2-enamide
CID 2032727
3-(3,5-dibromo-2-methoxyphenyl)-N-(2-oxochromen-6-yl)prop-2-enamide
CID 4263885
(E)-3-(3,4,5-trimethoxyphenyl)-N-[4-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide
CID 135359711
(E)-N-(4-acetamidophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 6212261
N,3-bis(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 78566887
N-(4-iodophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 4549362
(E)-N-pyridin-4-yl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 807639
N-(3-acetamidophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 1320377
N-(4-propan-2-ylphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 3338109
N-(4-phenylphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 78569110
N-(3-chlorophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 716117
(E)-N-(5-acetamido-2-fluorophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 39976511

Frequently Asked Questions

What is the IUPAC name of (E)-N-(2-oxochromen-6-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-(2-oxochromen-6-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide (CID 162649422) is (E)-N-(2-oxochromen-6-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(2-oxochromen-6-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(2-oxochromen-6-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide is COc1cc(/C=C/C(=O)Nc2ccc3oc(=O)ccc3c2)cc(OC)c1OC.
What is the InChIKey of (E)-N-(2-oxochromen-6-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The InChIKey is JLBSOIAPINYYML-XBXARRHUSA-N. The full InChI is InChI=1S/C21H19NO6/c1-25-17-10-13(11-18(26-2)21(17)27-3)4-8-19(23)22-15-6-7-16-14(12-15)5-9-20(24)28-16/h4-12H,1-3H3,(H,22,23)/b8-4+.
What are the key properties of (E)-N-(2-oxochromen-6-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
(E)-N-(2-oxochromen-6-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide has a molecular weight of 381.38 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(2-oxochromen-6-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 162649422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).