[4-methyl-8-(morpholin-4-ylmethyl)-2-oxochromen-7-yl] prop-2-enoate

C18H19NO5 — CID 909765

IUPAC[4-methyl-8-(morpholin-4-ylmethyl)-2-oxochromen-7-yl] prop-2-enoate
SMILESC=CC(=O)Oc1ccc2c(C)cc(=O)oc2c1CN1CCOCC1
InChIInChI=1S/C18H19NO5/c1-3-16(20)23-15-5-4-13-12(2)10-17(21)24-18(13)14(15)11-19-6-8-22-9-7-19/h3-5,10H,1,6-9,11H2,2H3
InChIKeyVRPUXTDVSUYPLY-UHFFFAOYSA-N
MW329.35 g/mol
LogP2.03
Rot. Bonds4

About [4-methyl-8-(morpholin-4-ylmethyl)-2-oxochromen-7-yl] prop-2-enoate

[4-methyl-8-(morpholin-4-ylmethyl)-2-oxochromen-7-yl] prop-2-enoate (PubChem CID 909765) has the molecular formula C18H19NO5 and a molecular weight of 329.35 g/mol. Its IUPAC name is [4-methyl-8-(morpholin-4-ylmethyl)-2-oxochromen-7-yl] prop-2-enoate.

Molecular Properties

Compound Name[4-methyl-8-(morpholin-4-ylmethyl)-2-oxochromen-7-yl] prop-2-enoate
PubChem CID909765
Molecular FormulaC18H19NO5
Molecular Weight329.35 g/mol
Exact Mass329.13
IUPAC Name[4-methyl-8-(morpholin-4-ylmethyl)-2-oxochromen-7-yl] prop-2-enoate
SMILESC=CC(=O)Oc1ccc2c(C)cc(=O)oc2c1CN1CCOCC1
InChIInChI=1S/C18H19NO5/c1-3-16(20)23-15-5-4-13-12(2)10-17(21)24-18(13)14(15)11-19-6-8-22-9-7-19/h3-5,10H,1,6-9,11H2,2H3
InChIKeyVRPUXTDVSUYPLY-UHFFFAOYSA-N
XLogP2.03
TPSA68.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.35
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

8-acetyl-4-methyl-7-(2-morpholin-4-ylethoxy)chromen-2-one
CID 53304519
8-[(4-ethylpiperazin-1-yl)methyl]-7-hydroxy-4-methylchromen-2-one
CID 5350076
2-[4-[(7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl]piperazin-1-yl]acetic acid
CID 138319844
1-[(7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl]piperidine-4-carboxylic acid
CID 132585294
4-methyl-7,8-bis(prop-2-enoxy)chromen-2-one
CID 3998544
[8-[(7-methoxy-4-oxo-2-pyrrolidin-1-ylchromen-3-yl)methyl]-4-methyl-2-oxochromen-7-yl] acetate
CID 11038100
7-acetyloxy-4-methyl-2-oxochromene-8-carboxylic acid
CID 16638200
[3-(3,4-dimethylphenoxy)-8-(morpholin-4-ylmethyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 3,4-dimethoxybenzoate
CID 7905476
8-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-7-hydroxy-4-methylchromen-2-one
CID 5391091
7-hydroxy-3-methyl-8-(morpholin-4-ylmethyl)chromen-2-one;hydrochloride
CID 21159653
(4,6-dimethyl-2-oxo-8-prop-2-enylchromen-7-yl) acetate
CID 13298923
7-hydroxy-4-methyl-8-[(3-phenylpyrrolidin-1-yl)methyl]chromen-2-one
CID 71754577

Frequently Asked Questions

What is the IUPAC name of [4-methyl-8-(morpholin-4-ylmethyl)-2-oxochromen-7-yl] prop-2-enoate?
The IUPAC name of [4-methyl-8-(morpholin-4-ylmethyl)-2-oxochromen-7-yl] prop-2-enoate (CID 909765) is [4-methyl-8-(morpholin-4-ylmethyl)-2-oxochromen-7-yl] prop-2-enoate.
What is the SMILES notation for [4-methyl-8-(morpholin-4-ylmethyl)-2-oxochromen-7-yl] prop-2-enoate?
The canonical SMILES for [4-methyl-8-(morpholin-4-ylmethyl)-2-oxochromen-7-yl] prop-2-enoate is C=CC(=O)Oc1ccc2c(C)cc(=O)oc2c1CN1CCOCC1.
What is the InChIKey of [4-methyl-8-(morpholin-4-ylmethyl)-2-oxochromen-7-yl] prop-2-enoate?
The InChIKey is VRPUXTDVSUYPLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO5/c1-3-16(20)23-15-5-4-13-12(2)10-17(21)24-18(13)14(15)11-19-6-8-22-9-7-19/h3-5,10H,1,6-9,11H2,2H3.
What are the key properties of [4-methyl-8-(morpholin-4-ylmethyl)-2-oxochromen-7-yl] prop-2-enoate?
[4-methyl-8-(morpholin-4-ylmethyl)-2-oxochromen-7-yl] prop-2-enoate has a molecular weight of 329.35 g/mol, XLogP of 2.03, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methyl-8-(morpholin-4-ylmethyl)-2-oxochromen-7-yl] prop-2-enoate is sourced from PubChem (CID 909765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).