[3-(4-fluorophenyl)-4-oxochromen-7-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate

C29H26FNO6 — CID 3719095

IUPAC[3-(4-fluorophenyl)-4-oxochromen-7-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
SMILESCC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)Oc1ccc2c(=O)c(-c3ccc(F)cc3)coc2c1
InChIInChI=1S/C29H26FNO6/c1-29(2,3)37-28(34)31-24(15-18-7-5-4-6-8-18)27(33)36-21-13-14-22-25(16-21)35-17-23(26(22)32)19-9-11-20(30)12-10-19/h4-14,16-17,24H,15H2,1-3H3,(H,31,34)
InChIKeyDWXTVEDAUFNAOG-UHFFFAOYSA-N
MW503.53 g/mol
LogP5.64
Rot. Bonds6

About [3-(4-fluorophenyl)-4-oxochromen-7-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate

[3-(4-fluorophenyl)-4-oxochromen-7-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate (PubChem CID 3719095) has the molecular formula C29H26FNO6 and a molecular weight of 503.53 g/mol. Its IUPAC name is [3-(4-fluorophenyl)-4-oxochromen-7-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate.

Molecular Properties

Compound Name[3-(4-fluorophenyl)-4-oxochromen-7-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
PubChem CID3719095
Molecular FormulaC29H26FNO6
Molecular Weight503.53 g/mol
Exact Mass503.17
IUPAC Name[3-(4-fluorophenyl)-4-oxochromen-7-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
SMILESCC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)Oc1ccc2c(=O)c(-c3ccc(F)cc3)coc2c1
InChIInChI=1S/C29H26FNO6/c1-29(2,3)37-28(34)31-24(15-18-7-5-4-6-8-18)27(33)36-21-13-14-22-25(16-21)35-17-23(26(22)32)19-9-11-20(30)12-10-19/h4-14,16-17,24H,15H2,1-3H3,(H,31,34)
InChIKeyDWXTVEDAUFNAOG-UHFFFAOYSA-N
XLogP5.64
TPSA94.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.53
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxochromen-7-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate
CID 124587019
[3-(4-chlorophenyl)-4-oxochromen-7-yl] 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 3842322
[3-(4-nitrophenyl)-4-oxochromen-7-yl] 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 3819689
[(2S,3S,4R,5S,6S)-6-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 99665002
[(3S,6S)-6-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 44661991
[3-(4-chlorophenyl)-4-oxochromen-7-yl] (2R)-2-(phenylmethoxycarbonylamino)propanoate
CID 92851479
tert-butyl 3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 67279196
[4-oxo-3-phenoxy-2-(trifluoromethyl)chromen-7-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate
CID 3837776
[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoate
CID 3426656
(4-methylsulfanylphenyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 10992714
[3-(4-fluorophenyl)-2-methyl-4-oxochromen-7-yl] (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 92851476
(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl) (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoate
CID 44664455

Frequently Asked Questions

What is the IUPAC name of [3-(4-fluorophenyl)-4-oxochromen-7-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate?
The IUPAC name of [3-(4-fluorophenyl)-4-oxochromen-7-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate (CID 3719095) is [3-(4-fluorophenyl)-4-oxochromen-7-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate.
What is the SMILES notation for [3-(4-fluorophenyl)-4-oxochromen-7-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate?
The canonical SMILES for [3-(4-fluorophenyl)-4-oxochromen-7-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate is CC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)Oc1ccc2c(=O)c(-c3ccc(F)cc3)coc2c1.
What is the InChIKey of [3-(4-fluorophenyl)-4-oxochromen-7-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate?
The InChIKey is DWXTVEDAUFNAOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26FNO6/c1-29(2,3)37-28(34)31-24(15-18-7-5-4-6-8-18)27(33)36-21-13-14-22-25(16-21)35-17-23(26(22)32)19-9-11-20(30)12-10-19/h4-14,16-17,24H,15H2,1-3H3,(H,31,34).
What are the key properties of [3-(4-fluorophenyl)-4-oxochromen-7-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate?
[3-(4-fluorophenyl)-4-oxochromen-7-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate has a molecular weight of 503.53 g/mol, XLogP of 5.64, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-fluorophenyl)-4-oxochromen-7-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate is sourced from PubChem (CID 3719095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).