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

C31H29FN2O4 — CID 5146064

IUPAC4-ethyl-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-prop-2-enylbenzamide
SMILESC=CCN(CC(=O)N(Cc1ccc(F)cc1)Cc1coc2ccccc2c1=O)C(=O)c1ccc(CC)cc1
InChIInChI=1S/C31H29FN2O4/c1-3-17-33(31(37)24-13-9-22(4-2)10-14-24)20-29(35)34(18-23-11-15-26(32)16-12-23)19-25-21-38-28-8-6-5-7-27(28)30(25)36/h3,5-16,21H,1,4,17-20H2,2H3
InChIKeyRLXZLPAKOUVKQI-UHFFFAOYSA-N
MW512.58 g/mol
LogP5.35
Rot. Bonds10

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

4-ethyl-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-prop-2-enylbenzamide (PubChem CID 5146064) has the molecular formula C31H29FN2O4 and a molecular weight of 512.58 g/mol. Its IUPAC name is 4-ethyl-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-prop-2-enylbenzamide.

Molecular Properties

Compound Name4-ethyl-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-prop-2-enylbenzamide
PubChem CID5146064
Molecular FormulaC31H29FN2O4
Molecular Weight512.58 g/mol
Exact Mass512.21
IUPAC Name4-ethyl-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-prop-2-enylbenzamide
SMILESC=CCN(CC(=O)N(Cc1ccc(F)cc1)Cc1coc2ccccc2c1=O)C(=O)c1ccc(CC)cc1
InChIInChI=1S/C31H29FN2O4/c1-3-17-33(31(37)24-13-9-22(4-2)10-14-24)20-29(35)34(18-23-11-15-26(32)16-12-23)19-25-21-38-28-8-6-5-7-27(28)30(25)36/h3,5-16,21H,1,4,17-20H2,2H3
InChIKeyRLXZLPAKOUVKQI-UHFFFAOYSA-N
XLogP5.35
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.58
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-chloro-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-prop-2-enylbenzamide
CID 5209899
N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-prop-2-enylbutanamide
CID 3687211
N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-4-nitro-N-prop-2-enylbenzamide
CID 3445099
2-fluoro-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-prop-2-enylbenzamide
CID 3911787
N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-3-methoxy-N-prop-2-enylbenzamide
CID 4997793
4-fluoro-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(3-methylbutyl)benzamide
CID 5116613
N-butyl-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-4-pentylbenzamide
CID 3902971
N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-3-phenyl-N-prop-2-enylprop-2-enamide
CID 3298544
N-butyl-4-tert-butyl-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]benzamide
CID 4004505
N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-2-phenyl-N-prop-2-enylcyclopropane-1-carboxamide
CID 3893298
N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)-4-methylbenzamide
CID 3443500
N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-propyl-3,5-bis(trifluoromethyl)benzamide
CID 4177386

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-prop-2-enylbenzamide?
The IUPAC name of 4-ethyl-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-prop-2-enylbenzamide (CID 5146064) is 4-ethyl-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-prop-2-enylbenzamide.
What is the SMILES notation for 4-ethyl-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-prop-2-enylbenzamide?
The canonical SMILES for 4-ethyl-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-prop-2-enylbenzamide is C=CCN(CC(=O)N(Cc1ccc(F)cc1)Cc1coc2ccccc2c1=O)C(=O)c1ccc(CC)cc1.
What is the InChIKey of 4-ethyl-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-prop-2-enylbenzamide?
The InChIKey is RLXZLPAKOUVKQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29FN2O4/c1-3-17-33(31(37)24-13-9-22(4-2)10-14-24)20-29(35)34(18-23-11-15-26(32)16-12-23)19-25-21-38-28-8-6-5-7-27(28)30(25)36/h3,5-16,21H,1,4,17-20H2,2H3.
What are the key properties of 4-ethyl-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-prop-2-enylbenzamide?
4-ethyl-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-prop-2-enylbenzamide has a molecular weight of 512.58 g/mol, XLogP of 5.35, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-prop-2-enylbenzamide is sourced from PubChem (CID 5146064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).