[2-[3-(diethylamino)-4-methoxy-9H-xanthen-9-yl]phenyl]methanol

C25H27NO3 — CID 139616008

IUPAC[2-[3-(diethylamino)-4-methoxy-9H-xanthen-9-yl]phenyl]methanol
SMILESCCN(CC)c1ccc2c(c1OC)Oc1ccccc1C2c1ccccc1CO
InChIInChI=1S/C25H27NO3/c1-4-26(5-2)21-15-14-20-23(18-11-7-6-10-17(18)16-27)19-12-8-9-13-22(19)29-24(20)25(21)28-3/h6-15,23,27H,4-5,16H2,1-3H3
InChIKeyMFAKBUUXFZYPIZ-UHFFFAOYSA-N
MW389.50 g/mol
LogP5.32
Rot. Bonds6

About [2-[3-(diethylamino)-4-methoxy-9H-xanthen-9-yl]phenyl]methanol

[2-[3-(diethylamino)-4-methoxy-9H-xanthen-9-yl]phenyl]methanol (PubChem CID 139616008) has the molecular formula C25H27NO3 and a molecular weight of 389.50 g/mol. Its IUPAC name is [2-[3-(diethylamino)-4-methoxy-9H-xanthen-9-yl]phenyl]methanol.

Molecular Properties

Compound Name[2-[3-(diethylamino)-4-methoxy-9H-xanthen-9-yl]phenyl]methanol
PubChem CID139616008
Molecular FormulaC25H27NO3
Molecular Weight389.50 g/mol
Exact Mass389.20
IUPAC Name[2-[3-(diethylamino)-4-methoxy-9H-xanthen-9-yl]phenyl]methanol
SMILESCCN(CC)c1ccc2c(c1OC)Oc1ccccc1C2c1ccccc1CO
InChIInChI=1S/C25H27NO3/c1-4-26(5-2)21-15-14-20-23(18-11-7-6-10-17(18)16-27)19-12-8-9-13-22(19)29-24(20)25(21)28-3/h6-15,23,27H,4-5,16H2,1-3H3
InChIKeyMFAKBUUXFZYPIZ-UHFFFAOYSA-N
XLogP5.32
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.50
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-[3-(diethylamino)-4-methoxy-9H-xanthen-9-yl]phenyl]methanol?
The IUPAC name of [2-[3-(diethylamino)-4-methoxy-9H-xanthen-9-yl]phenyl]methanol (CID 139616008) is [2-[3-(diethylamino)-4-methoxy-9H-xanthen-9-yl]phenyl]methanol.
What is the SMILES notation for [2-[3-(diethylamino)-4-methoxy-9H-xanthen-9-yl]phenyl]methanol?
The canonical SMILES for [2-[3-(diethylamino)-4-methoxy-9H-xanthen-9-yl]phenyl]methanol is CCN(CC)c1ccc2c(c1OC)Oc1ccccc1C2c1ccccc1CO.
What is the InChIKey of [2-[3-(diethylamino)-4-methoxy-9H-xanthen-9-yl]phenyl]methanol?
The InChIKey is MFAKBUUXFZYPIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO3/c1-4-26(5-2)21-15-14-20-23(18-11-7-6-10-17(18)16-27)19-12-8-9-13-22(19)29-24(20)25(21)28-3/h6-15,23,27H,4-5,16H2,1-3H3.
What are the key properties of [2-[3-(diethylamino)-4-methoxy-9H-xanthen-9-yl]phenyl]methanol?
[2-[3-(diethylamino)-4-methoxy-9H-xanthen-9-yl]phenyl]methanol has a molecular weight of 389.50 g/mol, XLogP of 5.32, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(diethylamino)-4-methoxy-9H-xanthen-9-yl]phenyl]methanol is sourced from PubChem (CID 139616008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).