3-(5,7-dimethoxy-2-oxo-4-phenylchromen-8-yl)-N,N-diethyl-3-(4-methoxyphenyl)propanamide

C31H33NO6 — CID 24868003

IUPAC3-(5,7-dimethoxy-2-oxo-4-phenylchromen-8-yl)-N,N-diethyl-3-(4-methoxyphenyl)propanamide
SMILESCCN(CC)C(=O)CC(c1ccc(OC)cc1)c1c(OC)cc(OC)c2c(-c3ccccc3)cc(=O)oc12
InChIInChI=1S/C31H33NO6/c1-6-32(7-2)27(33)17-23(21-13-15-22(35-3)16-14-21)29-25(36-4)19-26(37-5)30-24(18-28(34)38-31(29)30)20-11-9-8-10-12-20/h8-16,18-19,23H,6-7,17H2,1-5H3
InChIKeyPPQIBLVYRYCCSM-UHFFFAOYSA-N
MW515.61 g/mol
LogP5.88
Rot. Bonds10

About 3-(5,7-dimethoxy-2-oxo-4-phenylchromen-8-yl)-N,N-diethyl-3-(4-methoxyphenyl)propanamide

3-(5,7-dimethoxy-2-oxo-4-phenylchromen-8-yl)-N,N-diethyl-3-(4-methoxyphenyl)propanamide (PubChem CID 24868003) has the molecular formula C31H33NO6 and a molecular weight of 515.61 g/mol. Its IUPAC name is 3-(5,7-dimethoxy-2-oxo-4-phenylchromen-8-yl)-N,N-diethyl-3-(4-methoxyphenyl)propanamide.

Molecular Properties

Compound Name3-(5,7-dimethoxy-2-oxo-4-phenylchromen-8-yl)-N,N-diethyl-3-(4-methoxyphenyl)propanamide
PubChem CID24868003
Molecular FormulaC31H33NO6
Molecular Weight515.61 g/mol
Exact Mass515.23
IUPAC Name3-(5,7-dimethoxy-2-oxo-4-phenylchromen-8-yl)-N,N-diethyl-3-(4-methoxyphenyl)propanamide
SMILESCCN(CC)C(=O)CC(c1ccc(OC)cc1)c1c(OC)cc(OC)c2c(-c3ccccc3)cc(=O)oc12
InChIInChI=1S/C31H33NO6/c1-6-32(7-2)27(33)17-23(21-13-15-22(35-3)16-14-21)29-25(36-4)19-26(37-5)30-24(18-28(34)38-31(29)30)20-11-9-8-10-12-20/h8-16,18-19,23H,6-7,17H2,1-5H3
InChIKeyPPQIBLVYRYCCSM-UHFFFAOYSA-N
XLogP5.88
TPSA78.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.61
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Cmld-2
CID 16746438
3-{3-[(Benzylmethylamino)methyl]phenyl}-7-methoxychromen-2-one
CID 44427468
3-(5,7-dimethoxy-2-oxo-4-phenylchromen-8-yl)-N,N-diethyl-3-(3,4,5-trimethoxyphenyl)propanamide
CID 16746297
3-(2-Hydroxy-4,6-dimethoxyphenyl)-3-(4-methoxyphenyl)-1-(3-methyl-1-piperidinyl)-1-propanone
CID 16746329
4-[(dimethylaminocarbonyl)methyl]-7-benzyloxy-2H-chromen-2-one
CID 45483647
1-(3,5-Dimethylpiperidin-1-yl)-3-(2-hydroxy-4,6-dimethoxyphenyl)-3-(4-methoxyphenyl)propan-1-one
CID 46943306
trans-4-{[({[4-(4-methoxyphenyl)-8-methyl-2-oxo-2H-chromen-7-yl]oxy}acetyl)amino]methyl}cyclohexanecarboxylic acid
CID 1772618
(S)-2-(2-(7-methoxy-8-methyl-2-oxo-2H-chromen-4-yl)acetamido)-3-phenylpropanoic acid
CID 1803665
4-[[[2-(3-Benzyl-4,8-dimethyl-2-oxochromen-7-yl)oxyacetyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 1806573
7-benzyl-6,10-dimethyl-3-(2-phenylpropyl)-3,4-dihydrochromeno[6,7-e][1,3]oxazin-8(2H)-one
CID 3633753
trans-4-[({2-[(3-benzyl-4,8-dimethyl-2-oxo-2H-chromen-7-yl)oxy]propanoyl}amino)methyl]cyclohexanecarboxylic acid
CID 3709118
trans-4-[({2-[(6-ethyl-2-oxo-4-phenyl-2H-chromen-7-yl)oxy]propanoyl}amino)methyl]cyclohexanecarboxylic acid
CID 4835793

Frequently Asked Questions

What is the IUPAC name of 3-(5,7-dimethoxy-2-oxo-4-phenylchromen-8-yl)-N,N-diethyl-3-(4-methoxyphenyl)propanamide?
The IUPAC name of 3-(5,7-dimethoxy-2-oxo-4-phenylchromen-8-yl)-N,N-diethyl-3-(4-methoxyphenyl)propanamide (CID 24868003) is 3-(5,7-dimethoxy-2-oxo-4-phenylchromen-8-yl)-N,N-diethyl-3-(4-methoxyphenyl)propanamide.
What is the SMILES notation for 3-(5,7-dimethoxy-2-oxo-4-phenylchromen-8-yl)-N,N-diethyl-3-(4-methoxyphenyl)propanamide?
The canonical SMILES for 3-(5,7-dimethoxy-2-oxo-4-phenylchromen-8-yl)-N,N-diethyl-3-(4-methoxyphenyl)propanamide is CCN(CC)C(=O)CC(c1ccc(OC)cc1)c1c(OC)cc(OC)c2c(-c3ccccc3)cc(=O)oc12.
What is the InChIKey of 3-(5,7-dimethoxy-2-oxo-4-phenylchromen-8-yl)-N,N-diethyl-3-(4-methoxyphenyl)propanamide?
The InChIKey is PPQIBLVYRYCCSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33NO6/c1-6-32(7-2)27(33)17-23(21-13-15-22(35-3)16-14-21)29-25(36-4)19-26(37-5)30-24(18-28(34)38-31(29)30)20-11-9-8-10-12-20/h8-16,18-19,23H,6-7,17H2,1-5H3.
What are the key properties of 3-(5,7-dimethoxy-2-oxo-4-phenylchromen-8-yl)-N,N-diethyl-3-(4-methoxyphenyl)propanamide?
3-(5,7-dimethoxy-2-oxo-4-phenylchromen-8-yl)-N,N-diethyl-3-(4-methoxyphenyl)propanamide has a molecular weight of 515.61 g/mol, XLogP of 5.88, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5,7-dimethoxy-2-oxo-4-phenylchromen-8-yl)-N,N-diethyl-3-(4-methoxyphenyl)propanamide is sourced from PubChem (CID 24868003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).