ethyl 3-(3-methoxyphenyl)-3-[(3-methyl-1-oxo-4H-isochromene-3-carbonyl)amino]propanoate

C23H25NO6 — CID 55876680

IUPACethyl 3-(3-methoxyphenyl)-3-[(3-methyl-1-oxo-4H-isochromene-3-carbonyl)amino]propanoate
SMILESCCOC(=O)CC(NC(=O)C1(C)Cc2ccccc2C(=O)O1)c1cccc(OC)c1
InChIInChI=1S/C23H25NO6/c1-4-29-20(25)13-19(15-9-7-10-17(12-15)28-3)24-22(27)23(2)14-16-8-5-6-11-18(16)21(26)30-23/h5-12,19H,4,13-14H2,1-3H3,(H,24,27)
InChIKeyZLVBQHKDVMZGCR-UHFFFAOYSA-N
MW411.45 g/mol
LogP2.98
Rot. Bonds7

About ethyl 3-(3-methoxyphenyl)-3-[(3-methyl-1-oxo-4H-isochromene-3-carbonyl)amino]propanoate

ethyl 3-(3-methoxyphenyl)-3-[(3-methyl-1-oxo-4H-isochromene-3-carbonyl)amino]propanoate (PubChem CID 55876680) has the molecular formula C23H25NO6 and a molecular weight of 411.45 g/mol. Its IUPAC name is ethyl 3-(3-methoxyphenyl)-3-[(3-methyl-1-oxo-4H-isochromene-3-carbonyl)amino]propanoate.

Molecular Properties

Compound Nameethyl 3-(3-methoxyphenyl)-3-[(3-methyl-1-oxo-4H-isochromene-3-carbonyl)amino]propanoate
PubChem CID55876680
Molecular FormulaC23H25NO6
Molecular Weight411.45 g/mol
Exact Mass411.17
IUPAC Nameethyl 3-(3-methoxyphenyl)-3-[(3-methyl-1-oxo-4H-isochromene-3-carbonyl)amino]propanoate
SMILESCCOC(=O)CC(NC(=O)C1(C)Cc2ccccc2C(=O)O1)c1cccc(OC)c1
InChIInChI=1S/C23H25NO6/c1-4-29-20(25)13-19(15-9-7-10-17(12-15)28-3)24-22(27)23(2)14-16-8-5-6-11-18(16)21(26)30-23/h5-12,19H,4,13-14H2,1-3H3,(H,24,27)
InChIKeyZLVBQHKDVMZGCR-UHFFFAOYSA-N
XLogP2.98
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.45
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-ethyl-N-[1-(3-methoxyphenyl)ethyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 55593136
ethyl 3-(ethylamino)-3-(3-methoxyphenyl)propanoate
CID 65233774
ethyl 3-[(4-ethoxybenzoyl)amino]-3-(3-methoxyphenyl)propanoate
CID 55880256
ethyl 3-[(2-iodo-3-methylbenzoyl)amino]-3-(3-methoxyphenyl)propanoate
CID 55879116
ethyl 3-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]-3-(3-methoxyphenyl)propanoate
CID 55878732
ethyl 1-[(3-methyl-1-oxo-4H-isochromene-3-carbonyl)amino]cyclohexane-1-carboxylate
CID 55992202
ethyl 3-[2-(methanesulfonamido)propanoylamino]-3-(3-methoxyphenyl)propanoate
CID 47926217
(3R)-N-(4-ethoxy-3-methoxyphenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 41046982
ethyl 3-[(5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl)amino]-3-(3-methoxyphenyl)propanoate
CID 55879999
ethyl 3-(3-methoxyphenyl)-3-[[2-[4-(4-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]propanoate
CID 55878079
ethyl 3-[[2-(1H-indol-3-yl)acetyl]amino]-3-(3-methoxyphenyl)propanoate
CID 55876805
ethyl 3-(3-methoxyphenyl)-3-[(4-pyrrol-1-ylbenzoyl)amino]propanoate
CID 55879744

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-methoxyphenyl)-3-[(3-methyl-1-oxo-4H-isochromene-3-carbonyl)amino]propanoate?
The IUPAC name of ethyl 3-(3-methoxyphenyl)-3-[(3-methyl-1-oxo-4H-isochromene-3-carbonyl)amino]propanoate (CID 55876680) is ethyl 3-(3-methoxyphenyl)-3-[(3-methyl-1-oxo-4H-isochromene-3-carbonyl)amino]propanoate.
What is the SMILES notation for ethyl 3-(3-methoxyphenyl)-3-[(3-methyl-1-oxo-4H-isochromene-3-carbonyl)amino]propanoate?
The canonical SMILES for ethyl 3-(3-methoxyphenyl)-3-[(3-methyl-1-oxo-4H-isochromene-3-carbonyl)amino]propanoate is CCOC(=O)CC(NC(=O)C1(C)Cc2ccccc2C(=O)O1)c1cccc(OC)c1.
What is the InChIKey of ethyl 3-(3-methoxyphenyl)-3-[(3-methyl-1-oxo-4H-isochromene-3-carbonyl)amino]propanoate?
The InChIKey is ZLVBQHKDVMZGCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO6/c1-4-29-20(25)13-19(15-9-7-10-17(12-15)28-3)24-22(27)23(2)14-16-8-5-6-11-18(16)21(26)30-23/h5-12,19H,4,13-14H2,1-3H3,(H,24,27).
What are the key properties of ethyl 3-(3-methoxyphenyl)-3-[(3-methyl-1-oxo-4H-isochromene-3-carbonyl)amino]propanoate?
ethyl 3-(3-methoxyphenyl)-3-[(3-methyl-1-oxo-4H-isochromene-3-carbonyl)amino]propanoate has a molecular weight of 411.45 g/mol, XLogP of 2.98, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-methoxyphenyl)-3-[(3-methyl-1-oxo-4H-isochromene-3-carbonyl)amino]propanoate is sourced from PubChem (CID 55876680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).