ethyl 3-hydroxy-2-[[(E)-3-[3-methoxy-4-(4-nitrophenoxy)carbonyloxyphenyl]prop-2-enoyl]amino]propanoate

C22H22N2O10 — CID 122365383

IUPACethyl 3-hydroxy-2-[[(E)-3-[3-methoxy-4-(4-nitrophenoxy)carbonyloxyphenyl]prop-2-enoyl]amino]propanoate
SMILESCCOC(=O)C(CO)NC(=O)/C=C/c1ccc(OC(=O)Oc2ccc([N+](=O)[O-])cc2)c(OC)c1
InChIInChI=1S/C22H22N2O10/c1-3-32-21(27)17(13-25)23-20(26)11-5-14-4-10-18(19(12-14)31-2)34-22(28)33-16-8-6-15(7-9-16)24(29)30/h4-12,17,25H,3,13H2,1-2H3,(H,23,26)/b11-5+
InChIKeyVVIIHRMKHAVDBZ-VZUCSPMQSA-N
MW474.42 g/mol
LogP2.23
Rot. Bonds10

About ethyl 3-hydroxy-2-[[(E)-3-[3-methoxy-4-(4-nitrophenoxy)carbonyloxyphenyl]prop-2-enoyl]amino]propanoate

ethyl 3-hydroxy-2-[[(E)-3-[3-methoxy-4-(4-nitrophenoxy)carbonyloxyphenyl]prop-2-enoyl]amino]propanoate (PubChem CID 122365383) has the molecular formula C22H22N2O10 and a molecular weight of 474.42 g/mol. Its IUPAC name is ethyl 3-hydroxy-2-[[(E)-3-[3-methoxy-4-(4-nitrophenoxy)carbonyloxyphenyl]prop-2-enoyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-hydroxy-2-[[(E)-3-[3-methoxy-4-(4-nitrophenoxy)carbonyloxyphenyl]prop-2-enoyl]amino]propanoate
PubChem CID122365383
Molecular FormulaC22H22N2O10
Molecular Weight474.42 g/mol
Exact Mass474.13
IUPAC Nameethyl 3-hydroxy-2-[[(E)-3-[3-methoxy-4-(4-nitrophenoxy)carbonyloxyphenyl]prop-2-enoyl]amino]propanoate
SMILESCCOC(=O)C(CO)NC(=O)/C=C/c1ccc(OC(=O)Oc2ccc([N+](=O)[O-])cc2)c(OC)c1
InChIInChI=1S/C22H22N2O10/c1-3-32-21(27)17(13-25)23-20(26)11-5-14-4-10-18(19(12-14)31-2)34-22(28)33-16-8-6-15(7-9-16)24(29)30/h4-12,17,25H,3,13H2,1-2H3,(H,23,26)/b11-5+
InChIKeyVVIIHRMKHAVDBZ-VZUCSPMQSA-N
XLogP2.23
TPSA163.53 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.42
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

3-(3,4-dimethoxyphenyl)-N-(4-nitrophenyl)prop-2-enamide
CID 3475022
3-(3,4-dimethoxyphenyl)-N-[(4-nitrophenyl)carbamothioyl]prop-2-enamide
CID 5230620
3-(4-ethoxy-3-methoxyphenyl)-N-[(4-nitrophenyl)methyl]prop-2-enamide
CID 75842189
(E)-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-3-(4-nitrophenyl)prop-2-enamide
CID 26442165
(E)-N-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]-3-(4-nitrophenyl)prop-2-enamide
CID 100701224
(E)-3-(3-methoxy-4-pentoxyphenyl)-N-(4-nitrophenyl)prop-2-enamide
CID 19165851
methyl (2S)-3-hydroxy-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate
CID 9277444
methyl (2R)-2-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-3-hydroxypropanoate
CID 9277862
(4-nitrophenyl) (E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoate
CID 2071705
(E)-3-(4-ethoxy-3-methoxyphenyl)-N-(1-hydroxypropan-2-yl)prop-2-enamide
CID 78857517
(E)-3-(3,4-dimethoxyphenyl)-N-[(2-methyl-5-nitrophenyl)carbamothioyl]prop-2-enamide
CID 6308504
ethyl (2E,4E)-5-(3,4-dimethoxyphenyl)-3-(4-nitrophenyl)sulfanylpenta-2,4-dienoate
CID 122222029

Frequently Asked Questions

What is the IUPAC name of ethyl 3-hydroxy-2-[[(E)-3-[3-methoxy-4-(4-nitrophenoxy)carbonyloxyphenyl]prop-2-enoyl]amino]propanoate?
The IUPAC name of ethyl 3-hydroxy-2-[[(E)-3-[3-methoxy-4-(4-nitrophenoxy)carbonyloxyphenyl]prop-2-enoyl]amino]propanoate (CID 122365383) is ethyl 3-hydroxy-2-[[(E)-3-[3-methoxy-4-(4-nitrophenoxy)carbonyloxyphenyl]prop-2-enoyl]amino]propanoate.
What is the SMILES notation for ethyl 3-hydroxy-2-[[(E)-3-[3-methoxy-4-(4-nitrophenoxy)carbonyloxyphenyl]prop-2-enoyl]amino]propanoate?
The canonical SMILES for ethyl 3-hydroxy-2-[[(E)-3-[3-methoxy-4-(4-nitrophenoxy)carbonyloxyphenyl]prop-2-enoyl]amino]propanoate is CCOC(=O)C(CO)NC(=O)/C=C/c1ccc(OC(=O)Oc2ccc([N+](=O)[O-])cc2)c(OC)c1.
What is the InChIKey of ethyl 3-hydroxy-2-[[(E)-3-[3-methoxy-4-(4-nitrophenoxy)carbonyloxyphenyl]prop-2-enoyl]amino]propanoate?
The InChIKey is VVIIHRMKHAVDBZ-VZUCSPMQSA-N. The full InChI is InChI=1S/C22H22N2O10/c1-3-32-21(27)17(13-25)23-20(26)11-5-14-4-10-18(19(12-14)31-2)34-22(28)33-16-8-6-15(7-9-16)24(29)30/h4-12,17,25H,3,13H2,1-2H3,(H,23,26)/b11-5+.
What are the key properties of ethyl 3-hydroxy-2-[[(E)-3-[3-methoxy-4-(4-nitrophenoxy)carbonyloxyphenyl]prop-2-enoyl]amino]propanoate?
ethyl 3-hydroxy-2-[[(E)-3-[3-methoxy-4-(4-nitrophenoxy)carbonyloxyphenyl]prop-2-enoyl]amino]propanoate has a molecular weight of 474.42 g/mol, XLogP of 2.23, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-hydroxy-2-[[(E)-3-[3-methoxy-4-(4-nitrophenoxy)carbonyloxyphenyl]prop-2-enoyl]amino]propanoate is sourced from PubChem (CID 122365383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).