[2-(dimethylamino)-4-[2-[3-(dimethylamino)-4-(1H-pyrrole-2-carbonyloxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl] 1H-pyrrole-2-carboxylate

C29H26F6N4O4 — CID 22974543

IUPAC[2-(dimethylamino)-4-[2-[3-(dimethylamino)-4-(1H-pyrrole-2-carbonyloxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl] 1H-pyrrole-2-carboxylate
SMILESCN(C)c1cc(C(c2ccc(OC(=O)c3ccc[nH]3)c(N(C)C)c2)(C(F)(F)F)C(F)(F)F)ccc1OC(=O)c1ccc[nH]1
InChIInChI=1S/C29H26F6N4O4/c1-38(2)21-15-17(9-11-23(21)42-25(40)19-7-5-13-36-19)27(28(30,31)32,29(33,34)35)18-10-12-24(22(16-18)39(3)4)43-26(41)20-8-6-14-37-20/h5-16,36-37H,1-4H3
InChIKeyGACZEHSRBUITEP-UHFFFAOYSA-N
MW608.54 g/mol
LogP6.32
Rot. Bonds8

About [2-(dimethylamino)-4-[2-[3-(dimethylamino)-4-(1H-pyrrole-2-carbonyloxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl] 1H-pyrrole-2-carboxylate

[2-(dimethylamino)-4-[2-[3-(dimethylamino)-4-(1H-pyrrole-2-carbonyloxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl] 1H-pyrrole-2-carboxylate (PubChem CID 22974543) has the molecular formula C29H26F6N4O4 and a molecular weight of 608.54 g/mol. Its IUPAC name is [2-(dimethylamino)-4-[2-[3-(dimethylamino)-4-(1H-pyrrole-2-carbonyloxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl] 1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name[2-(dimethylamino)-4-[2-[3-(dimethylamino)-4-(1H-pyrrole-2-carbonyloxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl] 1H-pyrrole-2-carboxylate
PubChem CID22974543
Molecular FormulaC29H26F6N4O4
Molecular Weight608.54 g/mol
Exact Mass608.19
IUPAC Name[2-(dimethylamino)-4-[2-[3-(dimethylamino)-4-(1H-pyrrole-2-carbonyloxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl] 1H-pyrrole-2-carboxylate
SMILESCN(C)c1cc(C(c2ccc(OC(=O)c3ccc[nH]3)c(N(C)C)c2)(C(F)(F)F)C(F)(F)F)ccc1OC(=O)c1ccc[nH]1
InChIInChI=1S/C29H26F6N4O4/c1-38(2)21-15-17(9-11-23(21)42-25(40)19-7-5-13-36-19)27(28(30,31)32,29(33,34)35)18-10-12-24(22(16-18)39(3)4)43-26(41)20-8-6-14-37-20/h5-16,36-37H,1-4H3
InChIKeyGACZEHSRBUITEP-UHFFFAOYSA-N
XLogP6.32
TPSA90.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.54
LogP ≤ 56.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(dimethylamino)-4-[2-[3-(dimethylamino)-4-(1H-pyrrole-2-carbonyloxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl] 1H-pyrrole-2-carboxylate?
The IUPAC name of [2-(dimethylamino)-4-[2-[3-(dimethylamino)-4-(1H-pyrrole-2-carbonyloxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl] 1H-pyrrole-2-carboxylate (CID 22974543) is [2-(dimethylamino)-4-[2-[3-(dimethylamino)-4-(1H-pyrrole-2-carbonyloxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl] 1H-pyrrole-2-carboxylate.
What is the SMILES notation for [2-(dimethylamino)-4-[2-[3-(dimethylamino)-4-(1H-pyrrole-2-carbonyloxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl] 1H-pyrrole-2-carboxylate?
The canonical SMILES for [2-(dimethylamino)-4-[2-[3-(dimethylamino)-4-(1H-pyrrole-2-carbonyloxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl] 1H-pyrrole-2-carboxylate is CN(C)c1cc(C(c2ccc(OC(=O)c3ccc[nH]3)c(N(C)C)c2)(C(F)(F)F)C(F)(F)F)ccc1OC(=O)c1ccc[nH]1.
What is the InChIKey of [2-(dimethylamino)-4-[2-[3-(dimethylamino)-4-(1H-pyrrole-2-carbonyloxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl] 1H-pyrrole-2-carboxylate?
The InChIKey is GACZEHSRBUITEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F6N4O4/c1-38(2)21-15-17(9-11-23(21)42-25(40)19-7-5-13-36-19)27(28(30,31)32,29(33,34)35)18-10-12-24(22(16-18)39(3)4)43-26(41)20-8-6-14-37-20/h5-16,36-37H,1-4H3.
What are the key properties of [2-(dimethylamino)-4-[2-[3-(dimethylamino)-4-(1H-pyrrole-2-carbonyloxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl] 1H-pyrrole-2-carboxylate?
[2-(dimethylamino)-4-[2-[3-(dimethylamino)-4-(1H-pyrrole-2-carbonyloxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl] 1H-pyrrole-2-carboxylate has a molecular weight of 608.54 g/mol, XLogP of 6.32, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(dimethylamino)-4-[2-[3-(dimethylamino)-4-(1H-pyrrole-2-carbonyloxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl] 1H-pyrrole-2-carboxylate is sourced from PubChem (CID 22974543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).