[4-[4-(4-butoxyphenyl)-1H-pyrrol-2-yl]phenyl] butyl carbonate

C25H29NO4 — CID 57043230

IUPAC[4-[4-(4-butoxyphenyl)-1H-pyrrol-2-yl]phenyl] butyl carbonate
SMILESCCCCOC(=O)Oc1ccc(-c2cc(-c3ccc(OCCCC)cc3)c[nH]2)cc1
InChIInChI=1S/C25H29NO4/c1-3-5-15-28-22-11-7-19(8-12-22)21-17-24(26-18-21)20-9-13-23(14-10-20)30-25(27)29-16-6-4-2/h7-14,17-18,26H,3-6,15-16H2,1-2H3
InChIKeyKYSPXQSVAGBUTA-UHFFFAOYSA-N
MW407.51 g/mol
LogP6.84
Rot. Bonds10

About [4-[4-(4-butoxyphenyl)-1H-pyrrol-2-yl]phenyl] butyl carbonate

[4-[4-(4-butoxyphenyl)-1H-pyrrol-2-yl]phenyl] butyl carbonate (PubChem CID 57043230) has the molecular formula C25H29NO4 and a molecular weight of 407.51 g/mol. Its IUPAC name is [4-[4-(4-butoxyphenyl)-1H-pyrrol-2-yl]phenyl] butyl carbonate.

Molecular Properties

Compound Name[4-[4-(4-butoxyphenyl)-1H-pyrrol-2-yl]phenyl] butyl carbonate
PubChem CID57043230
Molecular FormulaC25H29NO4
Molecular Weight407.51 g/mol
Exact Mass407.21
IUPAC Name[4-[4-(4-butoxyphenyl)-1H-pyrrol-2-yl]phenyl] butyl carbonate
SMILESCCCCOC(=O)Oc1ccc(-c2cc(-c3ccc(OCCCC)cc3)c[nH]2)cc1
InChIInChI=1S/C25H29NO4/c1-3-5-15-28-22-11-7-19(8-12-22)21-17-24(26-18-21)20-9-13-23(14-10-20)30-25(27)29-16-6-4-2/h7-14,17-18,26H,3-6,15-16H2,1-2H3
InChIKeyKYSPXQSVAGBUTA-UHFFFAOYSA-N
XLogP6.84
TPSA60.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.51
LogP ≤ 56.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl [4-[4-(2-hydroxyethoxy)phenyl]phenyl] carbonate
CID 23213034
octyl [4-(4-octylsulfanylphenyl)phenyl] carbonate
CID 70386865
2-[4-(4-bromobutoxy)phenyl]-4-phenyl-1H-pyrrole
CID 135234367
(4-aminophenyl) decyl carbonate
CID 139745082
butyl (4-decylphenyl) carbonate
CID 118690266
[4-(4-octoxycarbonyloxyphenyl)phenyl] (2R,3S)-2-chloro-3-methylpentanoate
CID 22837086
(4-decylphenyl) heptyl carbonate
CID 118690290
[4-(4-hexoxyphenyl)phenyl] 4-decoxybenzoate
CID 59933307
[4-[5-[4-[4-(4-tetradecoxyphenyl)benzoyl]oxyphenoxy]pentoxy]phenyl] 4-(4-tetradecoxyphenyl)benzoate
CID 122380528
(4-nonoxyphenyl) 4-(4-octoxyphenyl)benzoate
CID 23172652
4-dodecoxycarbonyloxybenzoic acid
CID 54565697
decyl (4-nitrophenyl) carbonate
CID 139808256

Frequently Asked Questions

What is the IUPAC name of [4-[4-(4-butoxyphenyl)-1H-pyrrol-2-yl]phenyl] butyl carbonate?
The IUPAC name of [4-[4-(4-butoxyphenyl)-1H-pyrrol-2-yl]phenyl] butyl carbonate (CID 57043230) is [4-[4-(4-butoxyphenyl)-1H-pyrrol-2-yl]phenyl] butyl carbonate.
What is the SMILES notation for [4-[4-(4-butoxyphenyl)-1H-pyrrol-2-yl]phenyl] butyl carbonate?
The canonical SMILES for [4-[4-(4-butoxyphenyl)-1H-pyrrol-2-yl]phenyl] butyl carbonate is CCCCOC(=O)Oc1ccc(-c2cc(-c3ccc(OCCCC)cc3)c[nH]2)cc1.
What is the InChIKey of [4-[4-(4-butoxyphenyl)-1H-pyrrol-2-yl]phenyl] butyl carbonate?
The InChIKey is KYSPXQSVAGBUTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NO4/c1-3-5-15-28-22-11-7-19(8-12-22)21-17-24(26-18-21)20-9-13-23(14-10-20)30-25(27)29-16-6-4-2/h7-14,17-18,26H,3-6,15-16H2,1-2H3.
What are the key properties of [4-[4-(4-butoxyphenyl)-1H-pyrrol-2-yl]phenyl] butyl carbonate?
[4-[4-(4-butoxyphenyl)-1H-pyrrol-2-yl]phenyl] butyl carbonate has a molecular weight of 407.51 g/mol, XLogP of 6.84, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(4-butoxyphenyl)-1H-pyrrol-2-yl]phenyl] butyl carbonate is sourced from PubChem (CID 57043230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).