pyren-1-yl 4-(2,5-dihydroxypyrrol-1-yl)-4-pyren-1-ylbutanoate

C40H27NO4 — CID 57153064

IUPACpyren-1-yl 4-(2,5-dihydroxypyrrol-1-yl)-4-pyren-1-ylbutanoate
SMILESO=C(CCC(c1ccc2ccc3cccc4ccc1c2c34)n1c(O)ccc1O)Oc1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C40H27NO4/c42-34-20-21-35(43)41(34)32(29-15-11-27-9-7-23-3-1-5-25-12-16-30(29)39(27)37(23)25)18-22-36(44)45-33-19-14-28-10-8-24-4-2-6-26-13-17-31(33)40(28)38(24)26/h1-17,19-21,32,42-43H,18,22H2
InChIKeyNTCYPFGZUGKHKW-UHFFFAOYSA-N
MW585.66 g/mol
LogP9.67
Rot. Bonds6

About pyren-1-yl 4-(2,5-dihydroxypyrrol-1-yl)-4-pyren-1-ylbutanoate

pyren-1-yl 4-(2,5-dihydroxypyrrol-1-yl)-4-pyren-1-ylbutanoate (PubChem CID 57153064) has the molecular formula C40H27NO4 and a molecular weight of 585.66 g/mol. Its IUPAC name is pyren-1-yl 4-(2,5-dihydroxypyrrol-1-yl)-4-pyren-1-ylbutanoate.

Molecular Properties

Compound Namepyren-1-yl 4-(2,5-dihydroxypyrrol-1-yl)-4-pyren-1-ylbutanoate
PubChem CID57153064
Molecular FormulaC40H27NO4
Molecular Weight585.66 g/mol
Exact Mass585.19
IUPAC Namepyren-1-yl 4-(2,5-dihydroxypyrrol-1-yl)-4-pyren-1-ylbutanoate
SMILESO=C(CCC(c1ccc2ccc3cccc4ccc1c2c34)n1c(O)ccc1O)Oc1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C40H27NO4/c42-34-20-21-35(43)41(34)32(29-15-11-27-9-7-23-3-1-5-25-12-16-30(29)39(27)37(23)25)18-22-36(44)45-33-19-14-28-10-8-24-4-2-6-26-13-17-31(33)40(28)38(24)26/h1-17,19-21,32,42-43H,18,22H2
InChIKeyNTCYPFGZUGKHKW-UHFFFAOYSA-N
XLogP9.67
TPSA71.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.66
LogP ≤ 59.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

pyren-1-yl pentanoate
CID 174878717
sodium;hydride;pyren-1-yl butanoate;trichlorocobalt
CID 175280808
dinaphthalen-1-yl dodecanedioate
CID 14512922
1-O-methyl 4-O-naphthalen-1-yl butanedioate
CID 6611153
3-pyren-1-ylbutan-2-one
CID 129287617
(1S)-1,3-di(pyren-1-yl)propan-1-ol
CID 101123700
methyl 4-nitro-5-pyren-1-ylpentanoate
CID 10546516
(3R)-3-piperazin-1-yl-3-pyren-1-ylpropan-1-ol
CID 171189386
4-pyren-1-ylbutanoic acid
CID 158173508
1-(2,5-dihydroxypyrrol-1-yl)-3-pyren-4-ylpropan-1-one
CID 123315496
[4-[(4-aminophenyl)diazenyl]phenyl] 4-pyren-1-ylbutanoate
CID 102340429
4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxo-3-pyren-1-ylbutanoic acid
CID 175203167

Frequently Asked Questions

What is the IUPAC name of pyren-1-yl 4-(2,5-dihydroxypyrrol-1-yl)-4-pyren-1-ylbutanoate?
The IUPAC name of pyren-1-yl 4-(2,5-dihydroxypyrrol-1-yl)-4-pyren-1-ylbutanoate (CID 57153064) is pyren-1-yl 4-(2,5-dihydroxypyrrol-1-yl)-4-pyren-1-ylbutanoate.
What is the SMILES notation for pyren-1-yl 4-(2,5-dihydroxypyrrol-1-yl)-4-pyren-1-ylbutanoate?
The canonical SMILES for pyren-1-yl 4-(2,5-dihydroxypyrrol-1-yl)-4-pyren-1-ylbutanoate is O=C(CCC(c1ccc2ccc3cccc4ccc1c2c34)n1c(O)ccc1O)Oc1ccc2ccc3cccc4ccc1c2c34.
What is the InChIKey of pyren-1-yl 4-(2,5-dihydroxypyrrol-1-yl)-4-pyren-1-ylbutanoate?
The InChIKey is NTCYPFGZUGKHKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H27NO4/c42-34-20-21-35(43)41(34)32(29-15-11-27-9-7-23-3-1-5-25-12-16-30(29)39(27)37(23)25)18-22-36(44)45-33-19-14-28-10-8-24-4-2-6-26-13-17-31(33)40(28)38(24)26/h1-17,19-21,32,42-43H,18,22H2.
What are the key properties of pyren-1-yl 4-(2,5-dihydroxypyrrol-1-yl)-4-pyren-1-ylbutanoate?
pyren-1-yl 4-(2,5-dihydroxypyrrol-1-yl)-4-pyren-1-ylbutanoate has a molecular weight of 585.66 g/mol, XLogP of 9.67, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pyren-1-yl 4-(2,5-dihydroxypyrrol-1-yl)-4-pyren-1-ylbutanoate is sourced from PubChem (CID 57153064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).