[7-(diethylamino)-2-oxochromen-3-yl] 2-methylbut-2-enoate

C18H21NO4 — CID 175352298

IUPAC[7-(diethylamino)-2-oxochromen-3-yl] 2-methylbut-2-enoate
SMILESCC=C(C)C(=O)Oc1cc2ccc(N(CC)CC)cc2oc1=O
InChIInChI=1S/C18H21NO4/c1-5-12(4)17(20)23-16-10-13-8-9-14(19(6-2)7-3)11-15(13)22-18(16)21/h5,8-11H,6-7H2,1-4H3
InChIKeySJUGMBGTQQRBIY-UHFFFAOYSA-N
MW315.37 g/mol
LogP3.51
Rot. Bonds5

About [7-(diethylamino)-2-oxochromen-3-yl] 2-methylbut-2-enoate

[7-(diethylamino)-2-oxochromen-3-yl] 2-methylbut-2-enoate (PubChem CID 175352298) has the molecular formula C18H21NO4 and a molecular weight of 315.37 g/mol. Its IUPAC name is [7-(diethylamino)-2-oxochromen-3-yl] 2-methylbut-2-enoate.

Molecular Properties

Compound Name[7-(diethylamino)-2-oxochromen-3-yl] 2-methylbut-2-enoate
PubChem CID175352298
Molecular FormulaC18H21NO4
Molecular Weight315.37 g/mol
Exact Mass315.15
IUPAC Name[7-(diethylamino)-2-oxochromen-3-yl] 2-methylbut-2-enoate
SMILESCC=C(C)C(=O)Oc1cc2ccc(N(CC)CC)cc2oc1=O
InChIInChI=1S/C18H21NO4/c1-5-12(4)17(20)23-16-10-13-8-9-14(19(6-2)7-3)11-15(13)22-18(16)21/h5,8-11H,6-7H2,1-4H3
InChIKeySJUGMBGTQQRBIY-UHFFFAOYSA-N
XLogP3.51
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

[7-(diethylamino)-2-oxochromen-3-yl] prop-2-enoate
CID 150284417
7-(diethylamino)-2-oxochromene-3-carboxylic acid
CID 87060588
[7-(diethylamino)-2-oxochromen-3-yl]methyl acetate;propane
CID 142122971
7-(diethylamino)-2-oxochromene-3-carbonyl iodide
CID 163528355
3-[7-(diethylamino)-2-oxochromen-3-yl]prop-2-enoic acid
CID 171475352
(E)-3-[7-(diethylamino)-2-oxochromen-3-yl]prop-2-enoic acid
CID 171475354
7-(diethylamino)-3-[(E)-hydroxyiminomethyl]chromen-2-one
CID 170986866
7-(diethylamino)-3-(dimethylamino)chromen-2-one
CID 71412900
[(E)-3-[7-(diethylamino)-2-oxochromen-3-yl]prop-2-enylidene]azanium
CID 166593954
7-(diethylamino)-3-[(E)-3-(3-hydroxyphenyl)prop-2-enoyl]chromen-2-one
CID 25335918
4-[7-(diethylamino)-2-oxochromene-3-carbonyl]benzoic acid
CID 23510542
7-(diethylamino)-N-(2-methoxyethyl)-N-methyl-2-oxochromene-3-carboxamide
CID 54453751

Frequently Asked Questions

What is the IUPAC name of [7-(diethylamino)-2-oxochromen-3-yl] 2-methylbut-2-enoate?
The IUPAC name of [7-(diethylamino)-2-oxochromen-3-yl] 2-methylbut-2-enoate (CID 175352298) is [7-(diethylamino)-2-oxochromen-3-yl] 2-methylbut-2-enoate.
What is the SMILES notation for [7-(diethylamino)-2-oxochromen-3-yl] 2-methylbut-2-enoate?
The canonical SMILES for [7-(diethylamino)-2-oxochromen-3-yl] 2-methylbut-2-enoate is CC=C(C)C(=O)Oc1cc2ccc(N(CC)CC)cc2oc1=O.
What is the InChIKey of [7-(diethylamino)-2-oxochromen-3-yl] 2-methylbut-2-enoate?
The InChIKey is SJUGMBGTQQRBIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO4/c1-5-12(4)17(20)23-16-10-13-8-9-14(19(6-2)7-3)11-15(13)22-18(16)21/h5,8-11H,6-7H2,1-4H3.
What are the key properties of [7-(diethylamino)-2-oxochromen-3-yl] 2-methylbut-2-enoate?
[7-(diethylamino)-2-oxochromen-3-yl] 2-methylbut-2-enoate has a molecular weight of 315.37 g/mol, XLogP of 3.51, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(diethylamino)-2-oxochromen-3-yl] 2-methylbut-2-enoate is sourced from PubChem (CID 175352298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).