propan-2-yl 3-[[(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]amino]-3-(2-nitrophenyl)propanoate

C23H24N2O7 — CID 55440276

IUPACpropan-2-yl 3-[[(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]amino]-3-(2-nitrophenyl)propanoate
SMILESCC(C)OC(=O)CC(NC(=O)/C=C/c1ccc2c(c1)OCCO2)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C23H24N2O7/c1-15(2)32-23(27)14-18(17-5-3-4-6-19(17)25(28)29)24-22(26)10-8-16-7-9-20-21(13-16)31-12-11-30-20/h3-10,13,15,18H,11-12,14H2,1-2H3,(H,24,26)/b10-8+
InChIKeyQUWBLJVRUCUNHU-CSKARUKUSA-N
MW440.45 g/mol
LogP3.58
Rot. Bonds8

About propan-2-yl 3-[[(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]amino]-3-(2-nitrophenyl)propanoate

propan-2-yl 3-[[(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]amino]-3-(2-nitrophenyl)propanoate (PubChem CID 55440276) has the molecular formula C23H24N2O7 and a molecular weight of 440.45 g/mol. Its IUPAC name is propan-2-yl 3-[[(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]amino]-3-(2-nitrophenyl)propanoate.

Molecular Properties

Compound Namepropan-2-yl 3-[[(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]amino]-3-(2-nitrophenyl)propanoate
PubChem CID55440276
Molecular FormulaC23H24N2O7
Molecular Weight440.45 g/mol
Exact Mass440.16
IUPAC Namepropan-2-yl 3-[[(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]amino]-3-(2-nitrophenyl)propanoate
SMILESCC(C)OC(=O)CC(NC(=O)/C=C/c1ccc2c(c1)OCCO2)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C23H24N2O7/c1-15(2)32-23(27)14-18(17-5-3-4-6-19(17)25(28)29)24-22(26)10-8-16-7-9-20-21(13-16)31-12-11-30-20/h3-10,13,15,18H,11-12,14H2,1-2H3,(H,24,26)/b10-8+
InChIKeyQUWBLJVRUCUNHU-CSKARUKUSA-N
XLogP3.58
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.45
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}

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Related Compounds

propan-2-yl 3-(2-nitrophenyl)-3-[[(E)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]amino]propanoate
CID 55440192
propan-2-yl 3-acetamido-3-(2-nitrophenyl)propanoate
CID 43033972
propan-2-yl (3S)-3-[(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]-3-(2-nitrophenyl)propanoate
CID 30091746
[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 7623507
propan-2-yl 3-[(5-methylthiophene-2-carbonyl)amino]-3-(2-nitrophenyl)propanoate
CID 51257124
(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(2-nitroanilino)ethyl]prop-2-enamide
CID 9278702
methyl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[(E)-3-(4-phenylphenyl)prop-2-enoyl]amino]propanoate
CID 59752693
propan-2-yl 3-[(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)amino]-3-(2-nitrophenyl)propanoate
CID 46637760
propan-2-yl 3-[(3-amino-3-phenylpropanoyl)amino]-3-(2-nitrophenyl)propanoate
CID 119949158
propan-2-yl 3-[(2,5-dichlorobenzoyl)amino]-3-(2-nitrophenyl)propanoate
CID 46637762
propan-2-yl 3-[(4-methoxybenzoyl)amino]-3-(2-nitrophenyl)propanoate
CID 46637872
propan-2-yl 3-[(2-amino-3-methoxypropanoyl)amino]-3-(2-nitrophenyl)propanoate;hydrochloride
CID 120984159

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[[(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]amino]-3-(2-nitrophenyl)propanoate?
The IUPAC name of propan-2-yl 3-[[(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]amino]-3-(2-nitrophenyl)propanoate (CID 55440276) is propan-2-yl 3-[[(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]amino]-3-(2-nitrophenyl)propanoate.
What is the SMILES notation for propan-2-yl 3-[[(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]amino]-3-(2-nitrophenyl)propanoate?
The canonical SMILES for propan-2-yl 3-[[(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]amino]-3-(2-nitrophenyl)propanoate is CC(C)OC(=O)CC(NC(=O)/C=C/c1ccc2c(c1)OCCO2)c1ccccc1[N+](=O)[O-].
What is the InChIKey of propan-2-yl 3-[[(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]amino]-3-(2-nitrophenyl)propanoate?
The InChIKey is QUWBLJVRUCUNHU-CSKARUKUSA-N. The full InChI is InChI=1S/C23H24N2O7/c1-15(2)32-23(27)14-18(17-5-3-4-6-19(17)25(28)29)24-22(26)10-8-16-7-9-20-21(13-16)31-12-11-30-20/h3-10,13,15,18H,11-12,14H2,1-2H3,(H,24,26)/b10-8+.
What are the key properties of propan-2-yl 3-[[(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]amino]-3-(2-nitrophenyl)propanoate?
propan-2-yl 3-[[(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]amino]-3-(2-nitrophenyl)propanoate has a molecular weight of 440.45 g/mol, XLogP of 3.58, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[[(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]amino]-3-(2-nitrophenyl)propanoate is sourced from PubChem (CID 55440276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).