[2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl] pentanoate

C22H23NO5 — CID 135265507

IUPAC[2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl] pentanoate
SMILESCCCCC(=O)Oc1cc(N(C)c2cc(=O)oc3ccccc23)ccc1OC
InChIInChI=1S/C22H23NO5/c1-4-5-10-21(24)28-20-13-15(11-12-19(20)26-3)23(2)17-14-22(25)27-18-9-7-6-8-16(17)18/h6-9,11-14H,4-5,10H2,1-3H3
InChIKeyHOMSZUMRHAHKBO-UHFFFAOYSA-N
MW381.43 g/mol
LogP4.67
Rot. Bonds7

About [2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl] pentanoate

[2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl] pentanoate (PubChem CID 135265507) has the molecular formula C22H23NO5 and a molecular weight of 381.43 g/mol. Its IUPAC name is [2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl] pentanoate.

Molecular Properties

Compound Name[2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl] pentanoate
PubChem CID135265507
Molecular FormulaC22H23NO5
Molecular Weight381.43 g/mol
Exact Mass381.16
IUPAC Name[2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl] pentanoate
SMILESCCCCC(=O)Oc1cc(N(C)c2cc(=O)oc3ccccc23)ccc1OC
InChIInChI=1S/C22H23NO5/c1-4-5-10-21(24)28-20-13-15(11-12-19(20)26-3)23(2)17-14-22(25)27-18-9-7-6-8-16(17)18/h6-9,11-14H,4-5,10H2,1-3H3
InChIKeyHOMSZUMRHAHKBO-UHFFFAOYSA-N
XLogP4.67
TPSA68.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-Methyl-7-diethylaminocoumarin
CID 7050
N-(4-(7-diethylamino-4-methylcoumarin-3-yl)phenyl)maleimide
CID 122042
2H-1-Benzopyran-2-one, 3,3'-carbonylbis[7-(diethylamino)-
CID 113160
2H-1-Benzopyran-3-carboxylic acid, 7-(diethylamino)-2-oxo-, ethyl ester
CID 120014
3-Carboxamido coumarin, 30
CID 797192
4-[(4-Methoxy-3-oxidanyl-phenyl)-methyl-amino]chromen-2-one
CID 134163558
(E)-3-[4-[2-[4-(dimethylamino)-2-methoxyphenoxy]ethoxy]-3-methoxyphenyl]prop-2-enoic acid
CID 44441043
4-{[(4-Ethoxy-phenyl)-methyl-amino]-methyl}-6-methoxy-chromen-2-one
CID 6485176
6-ethoxy-4-{[(4-ethoxyphenyl)(methyl)amino]methyl}-2H-chromen-2-one
CID 23606545
Ethyl 2-(7-(diethylamino)-4-methyl-2-oxo-2H-chromen-3-yl)acetate
CID 647115
3-(4-Aminophenyl)-7-(diethylamino)-4-methylchromen-2-one
CID 659315
7-(Diethylamino)-3-[7-(diethylamino)-2-oxochromen-3-yl]chromen-2-one
CID 17255947

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl] pentanoate?
The IUPAC name of [2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl] pentanoate (CID 135265507) is [2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl] pentanoate.
What is the SMILES notation for [2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl] pentanoate?
The canonical SMILES for [2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl] pentanoate is CCCCC(=O)Oc1cc(N(C)c2cc(=O)oc3ccccc23)ccc1OC.
What is the InChIKey of [2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl] pentanoate?
The InChIKey is HOMSZUMRHAHKBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO5/c1-4-5-10-21(24)28-20-13-15(11-12-19(20)26-3)23(2)17-14-22(25)27-18-9-7-6-8-16(17)18/h6-9,11-14H,4-5,10H2,1-3H3.
What are the key properties of [2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl] pentanoate?
[2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl] pentanoate has a molecular weight of 381.43 g/mol, XLogP of 4.67, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl] pentanoate is sourced from PubChem (CID 135265507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).