methyl 2-[3,6-bis(ethylamino)-2,7-dimethyl-1H-xanthen-9-yl]benzoate

C27H30N2O3 — CID 3086031

IUPACmethyl 2-[3,6-bis(ethylamino)-2,7-dimethyl-1H-xanthen-9-yl]benzoate
SMILESCCNC1=C(C)CC2=C(c3ccccc3C(=O)OC)c3cc(C)c(NCC)cc3OC2=C1
InChIInChI=1S/C27H30N2O3/c1-6-28-22-14-24-20(12-16(22)3)26(18-10-8-9-11-19(18)27(30)31-5)21-13-17(4)23(29-7-2)15-25(21)32-24/h8-12,14-15,28-29H,6-7,13H2,1-5H3
InChIKeyQRMFKPKHIPCYEO-UHFFFAOYSA-N
MW430.55 g/mol
LogP5.58
Rot. Bonds6

About methyl 2-[3,6-bis(ethylamino)-2,7-dimethyl-1H-xanthen-9-yl]benzoate

methyl 2-[3,6-bis(ethylamino)-2,7-dimethyl-1H-xanthen-9-yl]benzoate (PubChem CID 3086031) has the molecular formula C27H30N2O3 and a molecular weight of 430.55 g/mol. Its IUPAC name is methyl 2-[3,6-bis(ethylamino)-2,7-dimethyl-1H-xanthen-9-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-[3,6-bis(ethylamino)-2,7-dimethyl-1H-xanthen-9-yl]benzoate
PubChem CID3086031
Molecular FormulaC27H30N2O3
Molecular Weight430.55 g/mol
Exact Mass430.23
IUPAC Namemethyl 2-[3,6-bis(ethylamino)-2,7-dimethyl-1H-xanthen-9-yl]benzoate
SMILESCCNC1=C(C)CC2=C(c3ccccc3C(=O)OC)c3cc(C)c(NCC)cc3OC2=C1
InChIInChI=1S/C27H30N2O3/c1-6-28-22-14-24-20(12-16(22)3)26(18-10-8-9-11-19(18)27(30)31-5)21-13-17(4)23(29-7-2)15-25(21)32-24/h8-12,14-15,28-29H,6-7,13H2,1-5H3
InChIKeyQRMFKPKHIPCYEO-UHFFFAOYSA-N
XLogP5.58
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.55
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3,6-bis(ethylamino)-2,7-dimethyl-1H-xanthen-9-yl]benzoate?
The IUPAC name of methyl 2-[3,6-bis(ethylamino)-2,7-dimethyl-1H-xanthen-9-yl]benzoate (CID 3086031) is methyl 2-[3,6-bis(ethylamino)-2,7-dimethyl-1H-xanthen-9-yl]benzoate.
What is the SMILES notation for methyl 2-[3,6-bis(ethylamino)-2,7-dimethyl-1H-xanthen-9-yl]benzoate?
The canonical SMILES for methyl 2-[3,6-bis(ethylamino)-2,7-dimethyl-1H-xanthen-9-yl]benzoate is CCNC1=C(C)CC2=C(c3ccccc3C(=O)OC)c3cc(C)c(NCC)cc3OC2=C1.
What is the InChIKey of methyl 2-[3,6-bis(ethylamino)-2,7-dimethyl-1H-xanthen-9-yl]benzoate?
The InChIKey is QRMFKPKHIPCYEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O3/c1-6-28-22-14-24-20(12-16(22)3)26(18-10-8-9-11-19(18)27(30)31-5)21-13-17(4)23(29-7-2)15-25(21)32-24/h8-12,14-15,28-29H,6-7,13H2,1-5H3.
What are the key properties of methyl 2-[3,6-bis(ethylamino)-2,7-dimethyl-1H-xanthen-9-yl]benzoate?
methyl 2-[3,6-bis(ethylamino)-2,7-dimethyl-1H-xanthen-9-yl]benzoate has a molecular weight of 430.55 g/mol, XLogP of 5.58, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3,6-bis(ethylamino)-2,7-dimethyl-1H-xanthen-9-yl]benzoate is sourced from PubChem (CID 3086031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).