N-butyl-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-3-nitrobenzamide

C30H28FN3O6 — CID 3902719

IUPACN-butyl-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-3-nitrobenzamide
SMILESCCCCN(CC(=O)N(Cc1ccc(F)cc1)Cc1coc2ccccc2c1=O)C(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C30H28FN3O6/c1-2-3-15-32(30(37)22-7-6-8-25(16-22)34(38)39)19-28(35)33(17-21-11-13-24(31)14-12-21)18-23-20-40-27-10-5-4-9-26(27)29(23)36/h4-14,16,20H,2-3,15,17-19H2,1H3
InChIKeyICUZITNLZNKRMW-UHFFFAOYSA-N
MW545.57 g/mol
LogP5.31
Rot. Bonds11

About N-butyl-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-3-nitrobenzamide

N-butyl-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-3-nitrobenzamide (PubChem CID 3902719) has the molecular formula C30H28FN3O6 and a molecular weight of 545.57 g/mol. Its IUPAC name is N-butyl-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-butyl-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-3-nitrobenzamide
PubChem CID3902719
Molecular FormulaC30H28FN3O6
Molecular Weight545.57 g/mol
Exact Mass545.20
IUPAC NameN-butyl-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-3-nitrobenzamide
SMILESCCCCN(CC(=O)N(Cc1ccc(F)cc1)Cc1coc2ccccc2c1=O)C(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C30H28FN3O6/c1-2-3-15-32(30(37)22-7-6-8-25(16-22)34(38)39)19-28(35)33(17-21-11-13-24(31)14-12-21)18-23-20-40-27-10-5-4-9-26(27)29(23)36/h4-14,16,20H,2-3,15,17-19H2,1H3
InChIKeyICUZITNLZNKRMW-UHFFFAOYSA-N
XLogP5.31
TPSA113.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.57
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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
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CID 4705279
3-[4-[3-(Trifluoromethyl)phenyl]piperazine-1-carbonyl]chromen-4-one
CID 2336545
{1-[3-(Dimethylamino)benzoyl]piperidin-3-yl}(5-fluoro-2-methoxyphenyl)methanone
CID 16191595
(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
1'-(3-Nitrobenzoyl)spiro[chroman-2,4'-piperidin]-4-one
CID 7260552
(2-Methoxyphenyl)[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 2889389
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

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-3-nitrobenzamide?
The IUPAC name of N-butyl-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-3-nitrobenzamide (CID 3902719) is N-butyl-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-3-nitrobenzamide.
What is the SMILES notation for N-butyl-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-3-nitrobenzamide?
The canonical SMILES for N-butyl-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-3-nitrobenzamide is CCCCN(CC(=O)N(Cc1ccc(F)cc1)Cc1coc2ccccc2c1=O)C(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-butyl-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-3-nitrobenzamide?
The InChIKey is ICUZITNLZNKRMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28FN3O6/c1-2-3-15-32(30(37)22-7-6-8-25(16-22)34(38)39)19-28(35)33(17-21-11-13-24(31)14-12-21)18-23-20-40-27-10-5-4-9-26(27)29(23)36/h4-14,16,20H,2-3,15,17-19H2,1H3.
What are the key properties of N-butyl-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-3-nitrobenzamide?
N-butyl-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-3-nitrobenzamide has a molecular weight of 545.57 g/mol, XLogP of 5.31, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-3-nitrobenzamide is sourced from PubChem (CID 3902719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).