ethyl 3-[(5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl)amino]-3-(3-methoxyphenyl)propanoate

C21H22ClNO5 — CID 55879999

IUPACethyl 3-[(5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl)amino]-3-(3-methoxyphenyl)propanoate
SMILESCCOC(=O)CC(NC(=O)C1Cc2cc(Cl)ccc2O1)c1cccc(OC)c1
InChIInChI=1S/C21H22ClNO5/c1-3-27-20(24)12-17(13-5-4-6-16(10-13)26-2)23-21(25)19-11-14-9-15(22)7-8-18(14)28-19/h4-10,17,19H,3,11-12H2,1-2H3,(H,23,25)
InChIKeyVVJDIWSTQWIHAJ-UHFFFAOYSA-N
MW403.86 g/mol
LogP3.46
Rot. Bonds7

About ethyl 3-[(5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl)amino]-3-(3-methoxyphenyl)propanoate

ethyl 3-[(5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl)amino]-3-(3-methoxyphenyl)propanoate (PubChem CID 55879999) has the molecular formula C21H22ClNO5 and a molecular weight of 403.86 g/mol. Its IUPAC name is ethyl 3-[(5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl)amino]-3-(3-methoxyphenyl)propanoate.

Molecular Properties

Compound Nameethyl 3-[(5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl)amino]-3-(3-methoxyphenyl)propanoate
PubChem CID55879999
Molecular FormulaC21H22ClNO5
Molecular Weight403.86 g/mol
Exact Mass403.12
IUPAC Nameethyl 3-[(5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl)amino]-3-(3-methoxyphenyl)propanoate
SMILESCCOC(=O)CC(NC(=O)C1Cc2cc(Cl)ccc2O1)c1cccc(OC)c1
InChIInChI=1S/C21H22ClNO5/c1-3-27-20(24)12-17(13-5-4-6-16(10-13)26-2)23-21(25)19-11-14-9-15(22)7-8-18(14)28-19/h4-10,17,19H,3,11-12H2,1-2H3,(H,23,25)
InChIKeyVVJDIWSTQWIHAJ-UHFFFAOYSA-N
XLogP3.46
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.86
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 3-[(5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl)amino]-3-(3-methoxyphenyl)propanoate with MolForge

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Related Compounds

ethyl 3-[[1-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-(3-methoxyphenyl)propanoate
CID 55878078
ethyl 3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-3-(3-methoxyphenyl)propanoate
CID 55876804
(2R)-5-chloro-N-[(4-methoxyphenyl)methyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 8006574
ethyl 3-(ethylamino)-3-(3-methoxyphenyl)propanoate
CID 65233774
ethyl 3-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]-3-(3-methoxyphenyl)propanoate
CID 55878732
ethyl 3-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]amino]-3-(3-methoxyphenyl)propanoate
CID 55878086
N-(1-aminohexan-2-yl)-5-chloro-2,3-dihydro-1-benzofuran-2-carboxamide
CID 119668584
5-chloro-N-(1-naphthalen-2-ylethyl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 46585233
ethyl 3-[(4-ethoxybenzoyl)amino]-3-(3-methoxyphenyl)propanoate
CID 55880256
N-(2-amino-2-ethylbutyl)-5-chloro-2,3-dihydro-1-benzofuran-2-carboxamide;hydrochloride
CID 119643716
(2R)-5-chloro-N-[(1R)-1-naphthalen-1-ylethyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 26811005
ethyl 3-(3-methoxyphenyl)-3-[(3-methyl-1-oxo-4H-isochromene-3-carbonyl)amino]propanoate
CID 55876680

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl)amino]-3-(3-methoxyphenyl)propanoate?
The IUPAC name of ethyl 3-[(5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl)amino]-3-(3-methoxyphenyl)propanoate (CID 55879999) is ethyl 3-[(5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl)amino]-3-(3-methoxyphenyl)propanoate.
What is the SMILES notation for ethyl 3-[(5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl)amino]-3-(3-methoxyphenyl)propanoate?
The canonical SMILES for ethyl 3-[(5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl)amino]-3-(3-methoxyphenyl)propanoate is CCOC(=O)CC(NC(=O)C1Cc2cc(Cl)ccc2O1)c1cccc(OC)c1.
What is the InChIKey of ethyl 3-[(5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl)amino]-3-(3-methoxyphenyl)propanoate?
The InChIKey is VVJDIWSTQWIHAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClNO5/c1-3-27-20(24)12-17(13-5-4-6-16(10-13)26-2)23-21(25)19-11-14-9-15(22)7-8-18(14)28-19/h4-10,17,19H,3,11-12H2,1-2H3,(H,23,25).
What are the key properties of ethyl 3-[(5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl)amino]-3-(3-methoxyphenyl)propanoate?
ethyl 3-[(5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl)amino]-3-(3-methoxyphenyl)propanoate has a molecular weight of 403.86 g/mol, XLogP of 3.46, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl)amino]-3-(3-methoxyphenyl)propanoate is sourced from PubChem (CID 55879999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).