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

C30H28ClFN2O4 — CID 3468119

IUPACN-butyl-3-chloro-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]benzamide
SMILESCCCCN(CC(=O)N(Cc1ccc(F)cc1)Cc1coc2ccccc2c1=O)C(=O)c1cccc(Cl)c1
InChIInChI=1S/C30H28ClFN2O4/c1-2-3-15-33(30(37)22-7-6-8-24(31)16-22)19-28(35)34(17-21-11-13-25(32)14-12-21)18-23-20-38-27-10-5-4-9-26(27)29(23)36/h4-14,16,20H,2-3,15,17-19H2,1H3
InChIKeyNSNUOGWBJATGTM-UHFFFAOYSA-N
MW535.02 g/mol
LogP6.06
Rot. Bonds10

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

N-butyl-3-chloro-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]benzamide (PubChem CID 3468119) has the molecular formula C30H28ClFN2O4 and a molecular weight of 535.02 g/mol. Its IUPAC name is N-butyl-3-chloro-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]benzamide.

Molecular Properties

Compound NameN-butyl-3-chloro-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]benzamide
PubChem CID3468119
Molecular FormulaC30H28ClFN2O4
Molecular Weight535.02 g/mol
Exact Mass534.17
IUPAC NameN-butyl-3-chloro-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]benzamide
SMILESCCCCN(CC(=O)N(Cc1ccc(F)cc1)Cc1coc2ccccc2c1=O)C(=O)c1cccc(Cl)c1
InChIInChI=1S/C30H28ClFN2O4/c1-2-3-15-33(30(37)22-7-6-8-24(31)16-22)19-28(35)34(17-21-11-13-25(32)14-12-21)18-23-20-38-27-10-5-4-9-26(27)29(23)36/h4-14,16,20H,2-3,15,17-19H2,1H3
InChIKeyNSNUOGWBJATGTM-UHFFFAOYSA-N
XLogP6.06
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.02
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze N-butyl-3-chloro-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]benzamide with MolForge

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Related Compounds

3-[(4-Benzylpiperazin-1-yl)methyl]-6-chlorochromen-4-one
CID 1376450
1-(3-Chlorophenyl)-2-[2-(diethylamino)ethyl]-7-fluoro-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione
CID 4705503
3-chloro-N-[2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl]benzamide
CID 2525613
N-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]-2-methoxybenzamide
CID 4826876
US11014963, Example 1
CID 137365523
US11014963, Example 4
CID 137365535
5-chloro-N-[(2S)-1-[(4-methyl-1-oxopentan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]-2-phenylmethoxybenzamide
CID 137645427
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CID 137657727
[1-(4-Chlorobenzoyl)-3-piperidinyl](2-methoxyphenyl)methanone
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1-[2-[3-[4-(4-Chlorobenzoyl)piperazin-1-yl]propoxy]phenyl]ethanone
CID 46703805
1-[2-[3-[4-(2-Chlorobenzoyl)piperazin-1-yl]propoxy]phenyl]ethanone
CID 46703958
N-[2-[[2-(3-chlorophenyl)acetyl]amino]ethyl]-3-(5-fluoro-2-methoxyphenyl)benzamide
CID 134799272

Frequently Asked Questions

What is the IUPAC name of N-butyl-3-chloro-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]benzamide?
The IUPAC name of N-butyl-3-chloro-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]benzamide (CID 3468119) is N-butyl-3-chloro-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]benzamide.
What is the SMILES notation for N-butyl-3-chloro-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]benzamide?
The canonical SMILES for N-butyl-3-chloro-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]benzamide is CCCCN(CC(=O)N(Cc1ccc(F)cc1)Cc1coc2ccccc2c1=O)C(=O)c1cccc(Cl)c1.
What is the InChIKey of N-butyl-3-chloro-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]benzamide?
The InChIKey is NSNUOGWBJATGTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClFN2O4/c1-2-3-15-33(30(37)22-7-6-8-24(31)16-22)19-28(35)34(17-21-11-13-25(32)14-12-21)18-23-20-38-27-10-5-4-9-26(27)29(23)36/h4-14,16,20H,2-3,15,17-19H2,1H3.
What are the key properties of N-butyl-3-chloro-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]benzamide?
N-butyl-3-chloro-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]benzamide has a molecular weight of 535.02 g/mol, XLogP of 6.06, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3-chloro-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]benzamide is sourced from PubChem (CID 3468119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).