N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(3-methylbutyl)-3-(4-nitrophenyl)prop-2-enamide

C33H32FN3O6 — CID 3268982

IUPACN-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(3-methylbutyl)-3-(4-nitrophenyl)prop-2-enamide
SMILESCC(C)CCN(CC(=O)N(Cc1ccc(F)cc1)Cc1coc2ccccc2c1=O)C(=O)C=Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C33H32FN3O6/c1-23(2)17-18-35(31(38)16-11-24-9-14-28(15-10-24)37(41)42)21-32(39)36(19-25-7-12-27(34)13-8-25)20-26-22-43-30-6-4-3-5-29(30)33(26)40/h3-16,22-23H,17-21H2,1-2H3
InChIKeyUSAUSGFBQIMJOZ-UHFFFAOYSA-N
MW585.63 g/mol
LogP5.96
Rot. Bonds12

About N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(3-methylbutyl)-3-(4-nitrophenyl)prop-2-enamide

N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(3-methylbutyl)-3-(4-nitrophenyl)prop-2-enamide (PubChem CID 3268982) has the molecular formula C33H32FN3O6 and a molecular weight of 585.63 g/mol. Its IUPAC name is N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(3-methylbutyl)-3-(4-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound NameN-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(3-methylbutyl)-3-(4-nitrophenyl)prop-2-enamide
PubChem CID3268982
Molecular FormulaC33H32FN3O6
Molecular Weight585.63 g/mol
Exact Mass585.23
IUPAC NameN-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(3-methylbutyl)-3-(4-nitrophenyl)prop-2-enamide
SMILESCC(C)CCN(CC(=O)N(Cc1ccc(F)cc1)Cc1coc2ccccc2c1=O)C(=O)C=Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C33H32FN3O6/c1-23(2)17-18-35(31(38)16-11-24-9-14-28(15-10-24)37(41)42)21-32(39)36(19-25-7-12-27(34)13-8-25)20-26-22-43-30-6-4-3-5-29(30)33(26)40/h3-16,22-23H,17-21H2,1-2H3
InChIKeyUSAUSGFBQIMJOZ-UHFFFAOYSA-N
XLogP5.96
TPSA113.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.63
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

(2Z)-N-(2,4-Difluorophenyl)-2-[(2-methoxyphenyl)formamido]-3-(4-nitrophenyl)prop-2-enamide
CID 46497215
(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
[(2S,3S)-1-cyclohexyl-3-(4-nitrophenyl)aziridin-2-yl]-(2-phenylmethoxyphenyl)methanone
CID 2825258
7-Fluoro-2-(2-methoxyethyl)-1-(4-nitrophenyl)-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione
CID 2956214
7-Fluoro-2-(4-methoxybenzyl)-1-(4-nitrophenyl)-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione
CID 2958942
(2Z)-N-(3-Fluoro-4-methylphenyl)-2-[(2-methoxyphenyl)formamido]-3-(4-nitrophenyl)prop-2-enamide
CID 46497190
(2Z)-N-(3-Fluorophenyl)-2-[(2-methoxyphenyl)formamido]-3-(4-nitrophenyl)prop-2-enamide
CID 46497195
(2Z)-N-(4-Fluorophenyl)-2-[(2-methoxyphenyl)formamido]-3-(4-nitrophenyl)prop-2-enamide
CID 46497445
N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-(4-methoxyphenyl)-4-nitrobenzamide
CID 19689834
N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-(3-methoxyphenyl)-4-nitrobenzamide
CID 19689960
1-[3-Fluoro-4-[4-(2-methoxy-5-nitrobenzoyl)piperazin-1-yl]phenyl]ethanone
CID 26959813

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(3-methylbutyl)-3-(4-nitrophenyl)prop-2-enamide?
The IUPAC name of N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(3-methylbutyl)-3-(4-nitrophenyl)prop-2-enamide (CID 3268982) is N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(3-methylbutyl)-3-(4-nitrophenyl)prop-2-enamide.
What is the SMILES notation for N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(3-methylbutyl)-3-(4-nitrophenyl)prop-2-enamide?
The canonical SMILES for N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(3-methylbutyl)-3-(4-nitrophenyl)prop-2-enamide is CC(C)CCN(CC(=O)N(Cc1ccc(F)cc1)Cc1coc2ccccc2c1=O)C(=O)C=Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(3-methylbutyl)-3-(4-nitrophenyl)prop-2-enamide?
The InChIKey is USAUSGFBQIMJOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32FN3O6/c1-23(2)17-18-35(31(38)16-11-24-9-14-28(15-10-24)37(41)42)21-32(39)36(19-25-7-12-27(34)13-8-25)20-26-22-43-30-6-4-3-5-29(30)33(26)40/h3-16,22-23H,17-21H2,1-2H3.
What are the key properties of N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(3-methylbutyl)-3-(4-nitrophenyl)prop-2-enamide?
N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(3-methylbutyl)-3-(4-nitrophenyl)prop-2-enamide has a molecular weight of 585.63 g/mol, XLogP of 5.96, 12 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]-N-(3-methylbutyl)-3-(4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 3268982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).