propyl 4-[[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]amino]benzoate

C19H17ClN2O5 — CID 2292791

IUPACpropyl 4-[[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]amino]benzoate
SMILESCCCOC(=O)c1ccc(NC(=O)/C=C/c2ccc(Cl)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C19H17ClN2O5/c1-2-11-27-19(24)14-5-7-15(8-6-14)21-18(23)10-4-13-3-9-16(20)17(12-13)22(25)26/h3-10,12H,2,11H2,1H3,(H,21,23)/b10-4+
InChIKeyWWAYDPQTYYEABM-ONNFQVAWSA-N
MW388.81 g/mol
LogP4.47
Rot. Bonds7

About propyl 4-[[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]amino]benzoate

propyl 4-[[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]amino]benzoate (PubChem CID 2292791) has the molecular formula C19H17ClN2O5 and a molecular weight of 388.81 g/mol. Its IUPAC name is propyl 4-[[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]amino]benzoate.

Molecular Properties

Compound Namepropyl 4-[[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]amino]benzoate
PubChem CID2292791
Molecular FormulaC19H17ClN2O5
Molecular Weight388.81 g/mol
Exact Mass388.08
IUPAC Namepropyl 4-[[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]amino]benzoate
SMILESCCCOC(=O)c1ccc(NC(=O)/C=C/c2ccc(Cl)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C19H17ClN2O5/c1-2-11-27-19(24)14-5-7-15(8-6-14)21-18(23)10-4-13-3-9-16(20)17(12-13)22(25)26/h3-10,12H,2,11H2,1H3,(H,21,23)/b10-4+
InChIKeyWWAYDPQTYYEABM-ONNFQVAWSA-N
XLogP4.47
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.81
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

propyl 4-[3-(2-nitrophenyl)prop-2-enoylamino]benzoate
CID 4252749
4-[[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]amino]-N-(4-methoxyphenyl)benzamide
CID 16959499
ethyl 4-[3-(3,4-dichlorophenyl)prop-2-enoylamino]benzoate
CID 4152115
N-[4-[3-(4-chloro-3-nitrophenyl)prop-2-enoylamino]phenyl]-2-methylpropanamide
CID 3843470
propyl 4-[3-(4-bromophenyl)prop-2-enoylamino]benzoate
CID 2930689
(E)-3-(4-chloro-3-nitrophenyl)-N-(3-ethylphenyl)prop-2-enamide
CID 7699851
N-(4-chloro-3-nitrophenyl)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide
CID 5055275
methyl 4-[[[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]amino]methyl]benzoate
CID 38018241
propyl 4-[3-(3-methoxy-4-propoxyphenyl)prop-2-enoylamino]benzoate
CID 3440541
(E)-3-(4-chloro-3-nitrophenyl)-N-pentan-3-ylprop-2-enamide
CID 24680911
2-chloro-5-[[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]amino]benzoic acid
CID 28677711
N-butyl-3-(4-chloro-3-nitrophenyl)prop-2-enamide
CID 76859490

Frequently Asked Questions

What is the IUPAC name of propyl 4-[[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]amino]benzoate?
The IUPAC name of propyl 4-[[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]amino]benzoate (CID 2292791) is propyl 4-[[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]amino]benzoate.
What is the SMILES notation for propyl 4-[[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]amino]benzoate?
The canonical SMILES for propyl 4-[[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]amino]benzoate is CCCOC(=O)c1ccc(NC(=O)/C=C/c2ccc(Cl)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of propyl 4-[[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]amino]benzoate?
The InChIKey is WWAYDPQTYYEABM-ONNFQVAWSA-N. The full InChI is InChI=1S/C19H17ClN2O5/c1-2-11-27-19(24)14-5-7-15(8-6-14)21-18(23)10-4-13-3-9-16(20)17(12-13)22(25)26/h3-10,12H,2,11H2,1H3,(H,21,23)/b10-4+.
What are the key properties of propyl 4-[[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]amino]benzoate?
propyl 4-[[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]amino]benzoate has a molecular weight of 388.81 g/mol, XLogP of 4.47, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-[[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]amino]benzoate is sourced from PubChem (CID 2292791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).