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

C29H26ClFN2O4 — CID 4586753

IUPAC3-chloro-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-propylbenzamide
SMILESCCCN(CC(=O)N(Cc1ccc(F)cc1)Cc1coc2ccccc2c1=O)C(=O)c1cccc(Cl)c1
InChIInChI=1S/C29H26ClFN2O4/c1-2-14-32(29(36)21-6-5-7-23(30)15-21)18-27(34)33(16-20-10-12-24(31)13-11-20)17-22-19-37-26-9-4-3-8-25(26)28(22)35/h3-13,15,19H,2,14,16-18H2,1H3
InChIKeyHVBUKSUFOQFFGV-UHFFFAOYSA-N
MW520.99 g/mol
LogP5.67
Rot. Bonds9

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

3-chloro-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-propylbenzamide (PubChem CID 4586753) has the molecular formula C29H26ClFN2O4 and a molecular weight of 520.99 g/mol. Its IUPAC name is 3-chloro-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-propylbenzamide.

Molecular Properties

Compound Name3-chloro-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-propylbenzamide
PubChem CID4586753
Molecular FormulaC29H26ClFN2O4
Molecular Weight520.99 g/mol
Exact Mass520.16
IUPAC Name3-chloro-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-propylbenzamide
SMILESCCCN(CC(=O)N(Cc1ccc(F)cc1)Cc1coc2ccccc2c1=O)C(=O)c1cccc(Cl)c1
InChIInChI=1S/C29H26ClFN2O4/c1-2-14-32(29(36)21-6-5-7-23(30)15-21)18-27(34)33(16-20-10-12-24(31)13-11-20)17-22-19-37-26-9-4-3-8-25(26)28(22)35/h3-13,15,19H,2,14,16-18H2,1H3
InChIKeyHVBUKSUFOQFFGV-UHFFFAOYSA-N
XLogP5.67
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.99
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-propylbenzamide?
The IUPAC name of 3-chloro-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-propylbenzamide (CID 4586753) is 3-chloro-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-propylbenzamide.
What is the SMILES notation for 3-chloro-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-propylbenzamide?
The canonical SMILES for 3-chloro-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-propylbenzamide is CCCN(CC(=O)N(Cc1ccc(F)cc1)Cc1coc2ccccc2c1=O)C(=O)c1cccc(Cl)c1.
What is the InChIKey of 3-chloro-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-propylbenzamide?
The InChIKey is HVBUKSUFOQFFGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClFN2O4/c1-2-14-32(29(36)21-6-5-7-23(30)15-21)18-27(34)33(16-20-10-12-24(31)13-11-20)17-22-19-37-26-9-4-3-8-25(26)28(22)35/h3-13,15,19H,2,14,16-18H2,1H3.
What are the key properties of 3-chloro-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-propylbenzamide?
3-chloro-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-propylbenzamide has a molecular weight of 520.99 g/mol, XLogP of 5.67, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-propylbenzamide is sourced from PubChem (CID 4586753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).