N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-3-nitro-N-prop-2-enylbenzamide

C29H24FN3O6 — CID 3632777

IUPACN-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-3-nitro-N-prop-2-enylbenzamide
SMILESC=CCN(CC(=O)N(Cc1ccc(F)cc1)Cc1coc2ccccc2c1=O)C(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C29H24FN3O6/c1-2-14-31(29(36)21-6-5-7-24(15-21)33(37)38)18-27(34)32(16-20-10-12-23(30)13-11-20)17-22-19-39-26-9-4-3-8-25(26)28(22)35/h2-13,15,19H,1,14,16-18H2
InChIKeyXUWXREOUYMYXJJ-UHFFFAOYSA-N
MW529.52 g/mol
LogP4.70
Rot. Bonds10

About N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-3-nitro-N-prop-2-enylbenzamide

N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-3-nitro-N-prop-2-enylbenzamide (PubChem CID 3632777) has the molecular formula C29H24FN3O6 and a molecular weight of 529.52 g/mol. Its IUPAC name is N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-3-nitro-N-prop-2-enylbenzamide.

Molecular Properties

Compound NameN-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-3-nitro-N-prop-2-enylbenzamide
PubChem CID3632777
Molecular FormulaC29H24FN3O6
Molecular Weight529.52 g/mol
Exact Mass529.16
IUPAC NameN-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-3-nitro-N-prop-2-enylbenzamide
SMILESC=CCN(CC(=O)N(Cc1ccc(F)cc1)Cc1coc2ccccc2c1=O)C(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C29H24FN3O6/c1-2-14-31(29(36)21-6-5-7-24(15-21)33(37)38)18-27(34)32(16-20-10-12-23(30)13-11-20)17-22-19-39-26-9-4-3-8-25(26)28(22)35/h2-13,15,19H,1,14,16-18H2
InChIKeyXUWXREOUYMYXJJ-UHFFFAOYSA-N
XLogP4.70
TPSA113.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.52
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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-(2-Methoxyphenyl)-1-piperidinyl](3-nitrophenyl)methanone
CID 2728024
7-Fluoro-2-[3-(morpholin-4-YL)propyl]-1-(3-nitrophenyl)-1H,2H,3H,9H-chromeno[2,3-C]pyrrole-3,9-dione
CID 4705279
3-[4-[3-(Trifluoromethyl)phenyl]piperazine-1-carbonyl]chromen-4-one
CID 2336545
(6S)-4-(4-methoxybenzoyl)-1-[(4-nitrophenyl)methyl]-6-(2-phenylethyl)piperazin-2-one
CID 122600869
(6S)-4-(4-methoxybenzoyl)-1-[(3-nitrophenyl)methyl]-6-(2-phenylethyl)piperazin-2-one
CID 122601018
1'-(3-Nitrobenzoyl)spiro[chroman-2,4'-piperidin]-4-one
CID 7260552
3-({4-[3-(trifluoromethyl)phenyl]-1-piperazinyl}methyl)-4H-chromen-4-one
CID 1067911
1,4-Bis(5-nitro-2-(pentyloxy)benzoyl)piperazine
CID 3406813
1,4-Bis(2-methoxy-5-nitrobenzoyl)piperazine
CID 51056310
1,4-Bis(5-nitro-2-propoxybenzoyl)piperazine
CID 51060003
4-fluoro-N-[(4-methoxyphenyl)methyl]-N-methyl-3-nitrobenzamide
CID 139212922
[(2S,3S)-1-cyclohexyl-3-(4-nitrophenyl)aziridin-2-yl]-(2-phenylmethoxyphenyl)methanone
CID 2825258

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-3-nitro-N-prop-2-enylbenzamide?
The IUPAC name of N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-3-nitro-N-prop-2-enylbenzamide (CID 3632777) is N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-3-nitro-N-prop-2-enylbenzamide.
What is the SMILES notation for N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-3-nitro-N-prop-2-enylbenzamide?
The canonical SMILES for N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-3-nitro-N-prop-2-enylbenzamide is C=CCN(CC(=O)N(Cc1ccc(F)cc1)Cc1coc2ccccc2c1=O)C(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-3-nitro-N-prop-2-enylbenzamide?
The InChIKey is XUWXREOUYMYXJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24FN3O6/c1-2-14-31(29(36)21-6-5-7-24(15-21)33(37)38)18-27(34)32(16-20-10-12-23(30)13-11-20)17-22-19-39-26-9-4-3-8-25(26)28(22)35/h2-13,15,19H,1,14,16-18H2.
What are the key properties of N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-3-nitro-N-prop-2-enylbenzamide?
N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-3-nitro-N-prop-2-enylbenzamide has a molecular weight of 529.52 g/mol, XLogP of 4.70, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-3-nitro-N-prop-2-enylbenzamide is sourced from PubChem (CID 3632777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).