N-[(Z)-3-(4-fluoroanilino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]-2-methoxybenzamide

C23H18FN3O5 — CID 46497445

IUPACN-[(Z)-3-(4-fluoroanilino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)N/C(=C\c1ccc([N+](=O)[O-])cc1)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C23H18FN3O5/c1-32-21-5-3-2-4-19(21)22(28)26-20(14-15-6-12-18(13-7-15)27(30)31)23(29)25-17-10-8-16(24)9-11-17/h2-14H,1H3,(H,25,29)(H,26,28)/b20-14-
InChIKeyMOVQZVBPBXFQLD-ZHZULCJRSA-N
MW435.41 g/mol
LogP4.15
Rot. Bonds7

About N-[(Z)-3-(4-fluoroanilino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]-2-methoxybenzamide

N-[(Z)-3-(4-fluoroanilino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]-2-methoxybenzamide (PubChem CID 46497445) has the molecular formula C23H18FN3O5 and a molecular weight of 435.41 g/mol. Its IUPAC name is N-[(Z)-3-(4-fluoroanilino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]-2-methoxybenzamide.

Molecular Properties

Compound NameN-[(Z)-3-(4-fluoroanilino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]-2-methoxybenzamide
PubChem CID46497445
Molecular FormulaC23H18FN3O5
Molecular Weight435.41 g/mol
Exact Mass435.12
IUPAC NameN-[(Z)-3-(4-fluoroanilino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)N/C(=C\c1ccc([N+](=O)[O-])cc1)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C23H18FN3O5/c1-32-21-5-3-2-4-19(21)22(28)26-20(14-15-6-12-18(13-7-15)27(30)31)23(29)25-17-10-8-16(24)9-11-17/h2-14H,1H3,(H,25,29)(H,26,28)/b20-14-
InChIKeyMOVQZVBPBXFQLD-ZHZULCJRSA-N
XLogP4.15
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.41
LogP ≤ 54.15
H-Bond Donors ≤ 52
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

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CID 487737
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CID 780793
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CID 134822023
2-propan-2-yloxy-N-[3-[[2-(trifluoromethoxy)benzoyl]amino]phenyl]benzamide
CID 53301913
2-[(4-fluorobenzyl)oxy]-N-phenylbenzamide
CID 977943
N-(4-Benzoylamino-phenyl)-2-ethoxy-benzamide
CID 1096891
2-methoxy-N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methylbenzamide
CID 2481407
N-[2-(4-fluoroanilino)-2-oxoethyl]-2-[(4-fluorophenyl)methoxy]-N-methylbenzamide
CID 24687512
2-hydroxy-5-nitro-N-(4-phenoxyphenyl)benzamide
CID 44281059
2-methoxy-N-[3-[(3-methylbenzoyl)amino]phenyl]benzamide
CID 46785920
4-methoxy-1-N,3-N-bis(4-nitrophenyl)benzene-1,3-dicarboxamide
CID 71456695
Methyl 3-[(2E)-2-[(2-methoxyphenyl)formamido]-3-(3-nitrophenyl)prop-2-enamido]benzoate
CID 1362208

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-(4-fluoroanilino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]-2-methoxybenzamide?
The IUPAC name of N-[(Z)-3-(4-fluoroanilino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]-2-methoxybenzamide (CID 46497445) is N-[(Z)-3-(4-fluoroanilino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]-2-methoxybenzamide.
What is the SMILES notation for N-[(Z)-3-(4-fluoroanilino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]-2-methoxybenzamide?
The canonical SMILES for N-[(Z)-3-(4-fluoroanilino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]-2-methoxybenzamide is COc1ccccc1C(=O)N/C(=C\c1ccc([N+](=O)[O-])cc1)C(=O)Nc1ccc(F)cc1.
What is the InChIKey of N-[(Z)-3-(4-fluoroanilino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]-2-methoxybenzamide?
The InChIKey is MOVQZVBPBXFQLD-ZHZULCJRSA-N. The full InChI is InChI=1S/C23H18FN3O5/c1-32-21-5-3-2-4-19(21)22(28)26-20(14-15-6-12-18(13-7-15)27(30)31)23(29)25-17-10-8-16(24)9-11-17/h2-14H,1H3,(H,25,29)(H,26,28)/b20-14-.
What are the key properties of N-[(Z)-3-(4-fluoroanilino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]-2-methoxybenzamide?
N-[(Z)-3-(4-fluoroanilino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]-2-methoxybenzamide has a molecular weight of 435.41 g/mol, XLogP of 4.15, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-3-(4-fluoroanilino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]-2-methoxybenzamide is sourced from PubChem (CID 46497445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).