methyl 2-[(4-butoxybenzoyl)amino]-3-(4-nitrophenyl)prop-2-enoate

C21H22N2O6 — CID 2909872

IUPACmethyl 2-[(4-butoxybenzoyl)amino]-3-(4-nitrophenyl)prop-2-enoate
SMILESCCCCOc1ccc(C(=O)NC(=Cc2ccc([N+](=O)[O-])cc2)C(=O)OC)cc1
InChIInChI=1S/C21H22N2O6/c1-3-4-13-29-18-11-7-16(8-12-18)20(24)22-19(21(25)28-2)14-15-5-9-17(10-6-15)23(26)27/h5-12,14H,3-4,13H2,1-2H3,(H,22,24)
InChIKeyOWPMXPKYTMWAJC-UHFFFAOYSA-N
MW398.42 g/mol
LogP3.72
Rot. Bonds9

About methyl 2-[(4-butoxybenzoyl)amino]-3-(4-nitrophenyl)prop-2-enoate

methyl 2-[(4-butoxybenzoyl)amino]-3-(4-nitrophenyl)prop-2-enoate (PubChem CID 2909872) has the molecular formula C21H22N2O6 and a molecular weight of 398.42 g/mol. Its IUPAC name is methyl 2-[(4-butoxybenzoyl)amino]-3-(4-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[(4-butoxybenzoyl)amino]-3-(4-nitrophenyl)prop-2-enoate
PubChem CID2909872
Molecular FormulaC21H22N2O6
Molecular Weight398.42 g/mol
Exact Mass398.15
IUPAC Namemethyl 2-[(4-butoxybenzoyl)amino]-3-(4-nitrophenyl)prop-2-enoate
SMILESCCCCOc1ccc(C(=O)NC(=Cc2ccc([N+](=O)[O-])cc2)C(=O)OC)cc1
InChIInChI=1S/C21H22N2O6/c1-3-4-13-29-18-11-7-16(8-12-18)20(24)22-19(21(25)28-2)14-15-5-9-17(10-6-15)23(26)27/h5-12,14H,3-4,13H2,1-2H3,(H,22,24)
InChIKeyOWPMXPKYTMWAJC-UHFFFAOYSA-N
XLogP3.72
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

4-butoxy-N-[3-(3-hydroxypropylamino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 2908723
4-butoxy-N-[(E)-1-[4-(dimethylamino)phenyl]-3-(3-nitroanilino)-3-oxoprop-1-en-2-yl]benzamide
CID 46496987
methyl (Z)-2-acetamido-3-(4-nitrophenyl)prop-2-enoate
CID 10912370
4-hexoxy-N'-[(E)-3-(4-nitrophenyl)prop-2-enoyl]benzohydrazide
CID 17187078
N-[(Z)-3-[3-(dimethylamino)propylamino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]-4-nitrobenzamide
CID 2145911
ethyl (Z)-2-[(4-butoxybenzoyl)amino]-3-(2-chloro-4-nitroanilino)prop-2-enoate
CID 46497617
N-[[[2-(4-nitrophenoxy)acetyl]amino]carbamothioyl]-4-pentoxybenzamide
CID 4935987
4-butoxy-N-[1-(4-chlorophenyl)-3-(2-methoxyethylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 76591982
4-heptoxy-N'-[2-(4-nitrophenoxy)acetyl]benzohydrazide
CID 4950785
4-hexoxy-N'-[2-(4-nitrophenoxy)acetyl]benzohydrazide
CID 4930776
4-butoxy-N-[1-(4-chlorophenyl)-3-(diethylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 2907608
3-[[2-[(4-butoxybenzoyl)amino]-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoic acid
CID 3075202

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-butoxybenzoyl)amino]-3-(4-nitrophenyl)prop-2-enoate?
The IUPAC name of methyl 2-[(4-butoxybenzoyl)amino]-3-(4-nitrophenyl)prop-2-enoate (CID 2909872) is methyl 2-[(4-butoxybenzoyl)amino]-3-(4-nitrophenyl)prop-2-enoate.
What is the SMILES notation for methyl 2-[(4-butoxybenzoyl)amino]-3-(4-nitrophenyl)prop-2-enoate?
The canonical SMILES for methyl 2-[(4-butoxybenzoyl)amino]-3-(4-nitrophenyl)prop-2-enoate is CCCCOc1ccc(C(=O)NC(=Cc2ccc([N+](=O)[O-])cc2)C(=O)OC)cc1.
What is the InChIKey of methyl 2-[(4-butoxybenzoyl)amino]-3-(4-nitrophenyl)prop-2-enoate?
The InChIKey is OWPMXPKYTMWAJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O6/c1-3-4-13-29-18-11-7-16(8-12-18)20(24)22-19(21(25)28-2)14-15-5-9-17(10-6-15)23(26)27/h5-12,14H,3-4,13H2,1-2H3,(H,22,24).
What are the key properties of methyl 2-[(4-butoxybenzoyl)amino]-3-(4-nitrophenyl)prop-2-enoate?
methyl 2-[(4-butoxybenzoyl)amino]-3-(4-nitrophenyl)prop-2-enoate has a molecular weight of 398.42 g/mol, XLogP of 3.72, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-butoxybenzoyl)amino]-3-(4-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 2909872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).