[2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 2H-chromene-3-carboxylate

C22H23NO6 — CID 46609804

IUPAC[2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 2H-chromene-3-carboxylate
SMILESCOc1ccc(OC)c(C(C)NC(=O)COC(=O)C2=Cc3ccccc3OC2)c1
InChIInChI=1S/C22H23NO6/c1-14(18-11-17(26-2)8-9-20(18)27-3)23-21(24)13-29-22(25)16-10-15-6-4-5-7-19(15)28-12-16/h4-11,14H,12-13H2,1-3H3,(H,23,24)
InChIKeyMGQSAPLRLTZCTA-UHFFFAOYSA-N
MW397.43 g/mol
LogP2.90
Rot. Bonds7

About [2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 2H-chromene-3-carboxylate

[2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 2H-chromene-3-carboxylate (PubChem CID 46609804) has the molecular formula C22H23NO6 and a molecular weight of 397.43 g/mol. Its IUPAC name is [2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 2H-chromene-3-carboxylate.

Molecular Properties

Compound Name[2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 2H-chromene-3-carboxylate
PubChem CID46609804
Molecular FormulaC22H23NO6
Molecular Weight397.43 g/mol
Exact Mass397.15
IUPAC Name[2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 2H-chromene-3-carboxylate
SMILESCOc1ccc(OC)c(C(C)NC(=O)COC(=O)C2=Cc3ccccc3OC2)c1
InChIInChI=1S/C22H23NO6/c1-14(18-11-17(26-2)8-9-20(18)27-3)23-21(24)13-29-22(25)16-10-15-6-4-5-7-19(15)28-12-16/h4-11,14H,12-13H2,1-3H3,(H,23,24)
InChIKeyMGQSAPLRLTZCTA-UHFFFAOYSA-N
XLogP2.90
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[[(1S)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] 2H-chromene-3-carboxylate
CID 8747153
[2-oxo-2-(pentan-3-ylamino)ethyl] 2H-chromene-3-carboxylate
CID 8742976
[2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl] 2H-chromene-3-carboxylate
CID 8747092
[2-[[(1R)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 2-methylbenzoate
CID 9202550
[2-oxo-2-[(3,4,5-trimethoxyphenyl)methylamino]ethyl] 2H-chromene-3-carboxylate
CID 8821553
[2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 4-(dimethylamino)benzoate
CID 9228992
[2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 4-(2-amino-2-oxoethoxy)benzoate
CID 8679132
[2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 3,5-dimethylbenzoate
CID 9229198
[2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 4-formylbenzoate
CID 9019768
[2-[[(1R)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 3-methylbenzoate
CID 9290592
[2-[[(1R)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 2,3-dimethoxybenzoate
CID 9203471
[2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 5-bromofuran-2-carboxylate
CID 9201621

Frequently Asked Questions

What is the IUPAC name of [2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 2H-chromene-3-carboxylate?
The IUPAC name of [2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 2H-chromene-3-carboxylate (CID 46609804) is [2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 2H-chromene-3-carboxylate.
What is the SMILES notation for [2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 2H-chromene-3-carboxylate?
The canonical SMILES for [2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 2H-chromene-3-carboxylate is COc1ccc(OC)c(C(C)NC(=O)COC(=O)C2=Cc3ccccc3OC2)c1.
What is the InChIKey of [2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 2H-chromene-3-carboxylate?
The InChIKey is MGQSAPLRLTZCTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO6/c1-14(18-11-17(26-2)8-9-20(18)27-3)23-21(24)13-29-22(25)16-10-15-6-4-5-7-19(15)28-12-16/h4-11,14H,12-13H2,1-3H3,(H,23,24).
What are the key properties of [2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 2H-chromene-3-carboxylate?
[2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 2H-chromene-3-carboxylate has a molecular weight of 397.43 g/mol, XLogP of 2.90, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 2H-chromene-3-carboxylate is sourced from PubChem (CID 46609804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).