N-(4-chloro-3-nitrophenyl)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide

C21H23ClN2O5 — CID 5055275

IUPACN-(4-chloro-3-nitrophenyl)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide
SMILESCCCCCOc1ccc(C=CC(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)cc1OC
InChIInChI=1S/C21H23ClN2O5/c1-3-4-5-12-29-19-10-6-15(13-20(19)28-2)7-11-21(25)23-16-8-9-17(22)18(14-16)24(26)27/h6-11,13-14H,3-5,12H2,1-2H3,(H,23,25)
InChIKeyPXRGKNYURNEYOB-UHFFFAOYSA-N
MW418.88 g/mol
LogP5.48
Rot. Bonds10

About N-(4-chloro-3-nitrophenyl)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide

N-(4-chloro-3-nitrophenyl)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide (PubChem CID 5055275) has the molecular formula C21H23ClN2O5 and a molecular weight of 418.88 g/mol. Its IUPAC name is N-(4-chloro-3-nitrophenyl)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide.

Molecular Properties

Compound NameN-(4-chloro-3-nitrophenyl)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide
PubChem CID5055275
Molecular FormulaC21H23ClN2O5
Molecular Weight418.88 g/mol
Exact Mass418.13
IUPAC NameN-(4-chloro-3-nitrophenyl)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide
SMILESCCCCCOc1ccc(C=CC(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)cc1OC
InChIInChI=1S/C21H23ClN2O5/c1-3-4-5-12-29-19-10-6-15(13-20(19)28-2)7-11-21(25)23-16-8-9-17(22)18(14-16)24(26)27/h6-11,13-14H,3-5,12H2,1-2H3,(H,23,25)
InChIKeyPXRGKNYURNEYOB-UHFFFAOYSA-N
XLogP5.48
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.88
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

(E)-3-(3-methoxy-4-pentoxyphenyl)-N-(4-nitrophenyl)prop-2-enamide
CID 19165851
N-[4-[3-(4-chloro-3-nitrophenyl)prop-2-enoylamino]-2-methoxyphenyl]pentanamide
CID 4995639
(E)-3-(4-hexoxy-3-methoxyphenyl)-N-(4-hydroxyphenyl)prop-2-enamide
CID 102534554
3-(3-methoxy-4-pentoxyphenyl)-N-naphthalen-2-ylprop-2-enamide
CID 4094107
3-(4-hexoxy-3-methoxyphenyl)-N-phenylprop-2-enamide
CID 3433146
N-(3,5-dimethylphenyl)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide
CID 4086044
N-(3-chlorophenyl)-3-(3-methoxy-4-propoxyphenyl)prop-2-enamide
CID 3477452
N-(5-chloro-2-methoxyphenyl)-3-(4-chloro-3-nitrophenyl)prop-2-enamide
CID 1327874
N-[3-(2-amino-2-oxoethoxy)-4-methoxyphenyl]-3-(4-butoxy-3-methoxyphenyl)prop-2-enamide
CID 55744196
butyl 4-[[(E)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enoyl]amino]benzoate
CID 19169814
propyl 4-[[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]amino]benzoate
CID 2292791
N-(4-butoxyphenyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 2788614

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-3-nitrophenyl)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide?
The IUPAC name of N-(4-chloro-3-nitrophenyl)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide (CID 5055275) is N-(4-chloro-3-nitrophenyl)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide.
What is the SMILES notation for N-(4-chloro-3-nitrophenyl)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide?
The canonical SMILES for N-(4-chloro-3-nitrophenyl)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide is CCCCCOc1ccc(C=CC(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)cc1OC.
What is the InChIKey of N-(4-chloro-3-nitrophenyl)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide?
The InChIKey is PXRGKNYURNEYOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O5/c1-3-4-5-12-29-19-10-6-15(13-20(19)28-2)7-11-21(25)23-16-8-9-17(22)18(14-16)24(26)27/h6-11,13-14H,3-5,12H2,1-2H3,(H,23,25).
What are the key properties of N-(4-chloro-3-nitrophenyl)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide?
N-(4-chloro-3-nitrophenyl)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide has a molecular weight of 418.88 g/mol, XLogP of 5.48, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-3-nitrophenyl)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide is sourced from PubChem (CID 5055275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).