methyl 3-[3-[[3-[7-(diethylamino)-2-oxochromen-4-yl]propoxycarbonylamino]methyl]phenyl]propanoate

C28H34N2O6 — CID 164804467

IUPACmethyl 3-[3-[[3-[7-(diethylamino)-2-oxochromen-4-yl]propoxycarbonylamino]methyl]phenyl]propanoate
SMILESCCN(CC)c1ccc2c(CCCOC(=O)NCc3cccc(CCC(=O)OC)c3)cc(=O)oc2c1
InChIInChI=1S/C28H34N2O6/c1-4-30(5-2)23-12-13-24-22(17-27(32)36-25(24)18-23)10-7-15-35-28(33)29-19-21-9-6-8-20(16-21)11-14-26(31)34-3/h6,8-9,12-13,16-18H,4-5,7,10-11,14-15,19H2,1-3H3,(H,29,33)
InChIKeyBATRDFOEJHOBPI-UHFFFAOYSA-N
MW494.59 g/mol
LogP4.60
Rot. Bonds12

About methyl 3-[3-[[3-[7-(diethylamino)-2-oxochromen-4-yl]propoxycarbonylamino]methyl]phenyl]propanoate

methyl 3-[3-[[3-[7-(diethylamino)-2-oxochromen-4-yl]propoxycarbonylamino]methyl]phenyl]propanoate (PubChem CID 164804467) has the molecular formula C28H34N2O6 and a molecular weight of 494.59 g/mol. Its IUPAC name is methyl 3-[3-[[3-[7-(diethylamino)-2-oxochromen-4-yl]propoxycarbonylamino]methyl]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[3-[[3-[7-(diethylamino)-2-oxochromen-4-yl]propoxycarbonylamino]methyl]phenyl]propanoate
PubChem CID164804467
Molecular FormulaC28H34N2O6
Molecular Weight494.59 g/mol
Exact Mass494.24
IUPAC Namemethyl 3-[3-[[3-[7-(diethylamino)-2-oxochromen-4-yl]propoxycarbonylamino]methyl]phenyl]propanoate
SMILESCCN(CC)c1ccc2c(CCCOC(=O)NCc3cccc(CCC(=O)OC)c3)cc(=O)oc2c1
InChIInChI=1S/C28H34N2O6/c1-4-30(5-2)23-12-13-24-22(17-27(32)36-25(24)18-23)10-7-15-35-28(33)29-19-21-9-6-8-20(16-21)11-14-26(31)34-3/h6,8-9,12-13,16-18H,4-5,7,10-11,14-15,19H2,1-3H3,(H,29,33)
InChIKeyBATRDFOEJHOBPI-UHFFFAOYSA-N
XLogP4.60
TPSA98.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.59
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[7-(dimethylamino)-2-oxochromen-4-yl]butanoate
CID 15290788
2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl N-[[3-(dimethylcarbamoyl)phenyl]methyl]carbamate
CID 164804539
[7-(diethylamino)-2-oxochromen-4-yl]methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 58989116
3-[7-(diethylamino)-2-oxochromen-4-yl]propyl (4-nitrophenyl) carbonate
CID 164804481
2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl N-[[3-(1H-pyrazol-4-yl)phenyl]methyl]carbamate
CID 164804556
3-[[3-[[3-(3-phenylpropanoyloxy)propoxycarbonylamino]methyl]phenyl]methylcarbamoyloxy]propyl 3-phenylpropanoate
CID 159969461
2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl N-(2-phenylethyl)carbamate
CID 164804564
methyl 2-[3-[[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethylcarbamoylamino]methyl]phenoxy]acetate
CID 155169603
N-[2-[[2-[7-(dimethylamino)-2-oxochromen-4-yl]acetyl]amino]ethyl]-3-phenylpropanamide
CID 71665698
N-[6-[[2-[7-(dimethylamino)-2-oxochromen-4-yl]acetyl]amino]hexyl]-3-(3,10,14,21-tetraoxo-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4(9),5,7,15,17,19-octaen-6-yl)propanamide
CID 132596087
2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl N-(pyrazin-2-ylmethyl)carbamate
CID 164804483
(4-butyl-6-chloro-2-oxochromen-7-yl) 6-(phenylmethoxycarbonylamino)hexanoate
CID 3501039

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[[3-[7-(diethylamino)-2-oxochromen-4-yl]propoxycarbonylamino]methyl]phenyl]propanoate?
The IUPAC name of methyl 3-[3-[[3-[7-(diethylamino)-2-oxochromen-4-yl]propoxycarbonylamino]methyl]phenyl]propanoate (CID 164804467) is methyl 3-[3-[[3-[7-(diethylamino)-2-oxochromen-4-yl]propoxycarbonylamino]methyl]phenyl]propanoate.
What is the SMILES notation for methyl 3-[3-[[3-[7-(diethylamino)-2-oxochromen-4-yl]propoxycarbonylamino]methyl]phenyl]propanoate?
The canonical SMILES for methyl 3-[3-[[3-[7-(diethylamino)-2-oxochromen-4-yl]propoxycarbonylamino]methyl]phenyl]propanoate is CCN(CC)c1ccc2c(CCCOC(=O)NCc3cccc(CCC(=O)OC)c3)cc(=O)oc2c1.
What is the InChIKey of methyl 3-[3-[[3-[7-(diethylamino)-2-oxochromen-4-yl]propoxycarbonylamino]methyl]phenyl]propanoate?
The InChIKey is BATRDFOEJHOBPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N2O6/c1-4-30(5-2)23-12-13-24-22(17-27(32)36-25(24)18-23)10-7-15-35-28(33)29-19-21-9-6-8-20(16-21)11-14-26(31)34-3/h6,8-9,12-13,16-18H,4-5,7,10-11,14-15,19H2,1-3H3,(H,29,33).
What are the key properties of methyl 3-[3-[[3-[7-(diethylamino)-2-oxochromen-4-yl]propoxycarbonylamino]methyl]phenyl]propanoate?
methyl 3-[3-[[3-[7-(diethylamino)-2-oxochromen-4-yl]propoxycarbonylamino]methyl]phenyl]propanoate has a molecular weight of 494.59 g/mol, XLogP of 4.60, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[[3-[7-(diethylamino)-2-oxochromen-4-yl]propoxycarbonylamino]methyl]phenyl]propanoate is sourced from PubChem (CID 164804467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).