methyl 2-[8-(diethylamino)-12H-benzo[a]xanthen-11-yl]benzoate

C29H27NO3 — CID 18506626

IUPACmethyl 2-[8-(diethylamino)-12H-benzo[a]xanthen-11-yl]benzoate
SMILESCCN(CC)c1ccc(-c2ccccc2C(=O)OC)c2c1Oc1ccc3ccccc3c1C2
InChIInChI=1S/C29H27NO3/c1-4-30(5-2)26-16-15-22(21-12-8-9-13-23(21)29(31)32-3)25-18-24-20-11-7-6-10-19(20)14-17-27(24)33-28(25)26/h6-17H,4-5,18H2,1-3H3
InChIKeyMAVMDAQHOJJAQI-UHFFFAOYSA-N
MW437.54 g/mol
LogP6.84
Rot. Bonds5

About methyl 2-[8-(diethylamino)-12H-benzo[a]xanthen-11-yl]benzoate

methyl 2-[8-(diethylamino)-12H-benzo[a]xanthen-11-yl]benzoate (PubChem CID 18506626) has the molecular formula C29H27NO3 and a molecular weight of 437.54 g/mol. Its IUPAC name is methyl 2-[8-(diethylamino)-12H-benzo[a]xanthen-11-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-[8-(diethylamino)-12H-benzo[a]xanthen-11-yl]benzoate
PubChem CID18506626
Molecular FormulaC29H27NO3
Molecular Weight437.54 g/mol
Exact Mass437.20
IUPAC Namemethyl 2-[8-(diethylamino)-12H-benzo[a]xanthen-11-yl]benzoate
SMILESCCN(CC)c1ccc(-c2ccccc2C(=O)OC)c2c1Oc1ccc3ccccc3c1C2
InChIInChI=1S/C29H27NO3/c1-4-30(5-2)26-16-15-22(21-12-8-9-13-23(21)29(31)32-3)25-18-24-20-11-7-6-10-19(20)14-17-27(24)33-28(25)26/h6-17H,4-5,18H2,1-3H3
InChIKeyMAVMDAQHOJJAQI-UHFFFAOYSA-N
XLogP6.84
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.54
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[8-(diethylamino)-12H-benzo[a]xanthen-11-yl]benzoate?
The IUPAC name of methyl 2-[8-(diethylamino)-12H-benzo[a]xanthen-11-yl]benzoate (CID 18506626) is methyl 2-[8-(diethylamino)-12H-benzo[a]xanthen-11-yl]benzoate.
What is the SMILES notation for methyl 2-[8-(diethylamino)-12H-benzo[a]xanthen-11-yl]benzoate?
The canonical SMILES for methyl 2-[8-(diethylamino)-12H-benzo[a]xanthen-11-yl]benzoate is CCN(CC)c1ccc(-c2ccccc2C(=O)OC)c2c1Oc1ccc3ccccc3c1C2.
What is the InChIKey of methyl 2-[8-(diethylamino)-12H-benzo[a]xanthen-11-yl]benzoate?
The InChIKey is MAVMDAQHOJJAQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27NO3/c1-4-30(5-2)26-16-15-22(21-12-8-9-13-23(21)29(31)32-3)25-18-24-20-11-7-6-10-19(20)14-17-27(24)33-28(25)26/h6-17H,4-5,18H2,1-3H3.
What are the key properties of methyl 2-[8-(diethylamino)-12H-benzo[a]xanthen-11-yl]benzoate?
methyl 2-[8-(diethylamino)-12H-benzo[a]xanthen-11-yl]benzoate has a molecular weight of 437.54 g/mol, XLogP of 6.84, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[8-(diethylamino)-12H-benzo[a]xanthen-11-yl]benzoate is sourced from PubChem (CID 18506626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).