5-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethoxy]-4,8,8-trimethyl-9,10-dihydropyrano[2,3-h]chromen-2-one

C27H29FN2O5 — CID 4967718

IUPAC5-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethoxy]-4,8,8-trimethyl-9,10-dihydropyrano[2,3-h]chromen-2-one
SMILESCc1cc(=O)oc2c3c(cc(OCC(=O)N4CCN(c5ccc(F)cc5)CC4)c12)OC(C)(C)CC3
InChIInChI=1S/C27H29FN2O5/c1-17-14-24(32)34-26-20-8-9-27(2,3)35-21(20)15-22(25(17)26)33-16-23(31)30-12-10-29(11-13-30)19-6-4-18(28)5-7-19/h4-7,14-15H,8-13,16H2,1-3H3
InChIKeyPLIFOASUMHSORN-UHFFFAOYSA-N
MW480.54 g/mol
LogP4.07
Rot. Bonds4

About 5-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethoxy]-4,8,8-trimethyl-9,10-dihydropyrano[2,3-h]chromen-2-one

5-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethoxy]-4,8,8-trimethyl-9,10-dihydropyrano[2,3-h]chromen-2-one (PubChem CID 4967718) has the molecular formula C27H29FN2O5 and a molecular weight of 480.54 g/mol. Its IUPAC name is 5-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethoxy]-4,8,8-trimethyl-9,10-dihydropyrano[2,3-h]chromen-2-one.

Molecular Properties

Compound Name5-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethoxy]-4,8,8-trimethyl-9,10-dihydropyrano[2,3-h]chromen-2-one
PubChem CID4967718
Molecular FormulaC27H29FN2O5
Molecular Weight480.54 g/mol
Exact Mass480.21
IUPAC Name5-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethoxy]-4,8,8-trimethyl-9,10-dihydropyrano[2,3-h]chromen-2-one
SMILESCc1cc(=O)oc2c3c(cc(OCC(=O)N4CCN(c5ccc(F)cc5)CC4)c12)OC(C)(C)CC3
InChIInChI=1S/C27H29FN2O5/c1-17-14-24(32)34-26-20-8-9-27(2,3)35-21(20)15-22(25(17)26)33-16-23(31)30-12-10-29(11-13-30)19-6-4-18(28)5-7-19/h4-7,14-15H,8-13,16H2,1-3H3
InChIKeyPLIFOASUMHSORN-UHFFFAOYSA-N
XLogP4.07
TPSA72.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.54
LogP ≤ 54.07
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

N-(1-hydroxypropan-2-yl)-2-[(4,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetamide
CID 123132743
3-[[2-[(4,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]amino]propanoic acid
CID 4839256
N-hydroxy-6-oxo-11-[2-[(4,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-amine oxide
CID 163125410
methyl (2S)-3-methyl-2-[[2-[(4,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]amino]butanoate
CID 52905114
4-methyl-2-[[2-[(4,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]amino]pentanoic acid
CID 73256465
6-chloro-7-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethoxy]-4-methylchromen-2-one
CID 4892556
N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(4,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetamide
CID 96544484
(3S)-1-[2-[(3,4,8,8-tetramethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]piperidine-3-carboxylic acid
CID 40816521
2-(2,5-dimethylphenoxy)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
CID 17217386
2-(2,4-dimethylphenoxy)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
CID 965458
2-(4-bromo-3,5-dimethylphenoxy)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
CID 982302
N-[(2S)-2,3-dihydroxypropyl]-2-[(8,8-dimethyl-2-oxo-4-phenyl-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]-N-methylacetamide
CID 40816166

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethoxy]-4,8,8-trimethyl-9,10-dihydropyrano[2,3-h]chromen-2-one?
The IUPAC name of 5-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethoxy]-4,8,8-trimethyl-9,10-dihydropyrano[2,3-h]chromen-2-one (CID 4967718) is 5-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethoxy]-4,8,8-trimethyl-9,10-dihydropyrano[2,3-h]chromen-2-one.
What is the SMILES notation for 5-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethoxy]-4,8,8-trimethyl-9,10-dihydropyrano[2,3-h]chromen-2-one?
The canonical SMILES for 5-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethoxy]-4,8,8-trimethyl-9,10-dihydropyrano[2,3-h]chromen-2-one is Cc1cc(=O)oc2c3c(cc(OCC(=O)N4CCN(c5ccc(F)cc5)CC4)c12)OC(C)(C)CC3.
What is the InChIKey of 5-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethoxy]-4,8,8-trimethyl-9,10-dihydropyrano[2,3-h]chromen-2-one?
The InChIKey is PLIFOASUMHSORN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN2O5/c1-17-14-24(32)34-26-20-8-9-27(2,3)35-21(20)15-22(25(17)26)33-16-23(31)30-12-10-29(11-13-30)19-6-4-18(28)5-7-19/h4-7,14-15H,8-13,16H2,1-3H3.
What are the key properties of 5-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethoxy]-4,8,8-trimethyl-9,10-dihydropyrano[2,3-h]chromen-2-one?
5-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethoxy]-4,8,8-trimethyl-9,10-dihydropyrano[2,3-h]chromen-2-one has a molecular weight of 480.54 g/mol, XLogP of 4.07, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethoxy]-4,8,8-trimethyl-9,10-dihydropyrano[2,3-h]chromen-2-one is sourced from PubChem (CID 4967718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).