Coralgil

C30H48N2O2 — CID 66143

IUPAC2-[4-[4-[4-[2-(diethylamino)ethoxy]phenyl]hexan-3-yl]phenoxy]-N,N-diethylethanamine
SMILESCCC(C1=CC=C(C=C1)OCCN(CC)CC)C(CC)C2=CC=C(C=C2)OCCN(CC)CC
InChIInChI=1S/C30H48N2O2/c1-7-29(25-13-17-27(18-14-25)33-23-21-31(9-3)10-4)30(8-2)26-15-19-28(20-16-26)34-24-22-32(11-5)12-6/h13-20,29-30H,7-12,21-24H2,1-6H3
InChIKeyUBDWKOZBPSKHMO-UHFFFAOYSA-N
MW468.70 g/mol
LogP7.40
Rot. Bonds17

About Coralgil

Coralgil (PubChem CID 66143) has the molecular formula C30H48N2O2 and a molecular weight of 468.70 g/mol. Its IUPAC name is 2-[4-[4-[4-[2-(diethylamino)ethoxy]phenyl]hexan-3-yl]phenoxy]-N,N-diethylethanamine.

Molecular Properties

Compound NameCoralgil
PubChem CID66143
Molecular FormulaC30H48N2O2
Molecular Weight468.70 g/mol
Exact Mass468.37
IUPAC Name2-[4-[4-[4-[2-(diethylamino)ethoxy]phenyl]hexan-3-yl]phenoxy]-N,N-diethylethanamine
SMILESCCC(C1=CC=C(C=C1)OCCN(CC)CC)C(CC)C2=CC=C(C=C2)OCCN(CC)CC
InChIInChI=1S/C30H48N2O2/c1-7-29(25-13-17-27(18-14-25)33-23-21-31(9-3)10-4)30(8-2)26-15-19-28(20-16-26)34-24-22-32(11-5)12-6/h13-20,29-30H,7-12,21-24H2,1-6H3
InChIKeyUBDWKOZBPSKHMO-UHFFFAOYSA-N
XLogP7.40
TPSA24.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms34
Complexity434

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.70
LogP ≤ 57.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of Coralgil?
The IUPAC name of Coralgil (CID 66143) is 2-[4-[4-[4-[2-(diethylamino)ethoxy]phenyl]hexan-3-yl]phenoxy]-N,N-diethylethanamine.
What is the SMILES notation for Coralgil?
The canonical SMILES for Coralgil is CCC(C1=CC=C(C=C1)OCCN(CC)CC)C(CC)C2=CC=C(C=C2)OCCN(CC)CC.
What is the InChIKey of Coralgil?
The InChIKey is UBDWKOZBPSKHMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H48N2O2/c1-7-29(25-13-17-27(18-14-25)33-23-21-31(9-3)10-4)30(8-2)26-15-19-28(20-16-26)34-24-22-32(11-5)12-6/h13-20,29-30H,7-12,21-24H2,1-6H3.
What are the key properties of Coralgil?
Coralgil has a molecular weight of 468.70 g/mol, XLogP of 7.40, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for Coralgil is sourced from PubChem (CID 66143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).