ethyl 2-[2-chloro-6-(dibutylamino)-3-methyl-9H-xanthen-9-yl]benzoate

C31H36ClNO3 — CID 18506617

IUPACethyl 2-[2-chloro-6-(dibutylamino)-3-methyl-9H-xanthen-9-yl]benzoate
SMILESCCCCN(CCCC)c1ccc2c(c1)Oc1cc(C)c(Cl)cc1C2c1ccccc1C(=O)OCC
InChIInChI=1S/C31H36ClNO3/c1-5-8-16-33(17-9-6-2)22-14-15-25-29(19-22)36-28-18-21(4)27(32)20-26(28)30(25)23-12-10-11-13-24(23)31(34)35-7-3/h10-15,18-20,30H,5-9,16-17H2,1-4H3
InChIKeyYJZYQVIEABHFFP-UHFFFAOYSA-N
MW506.09 g/mol
LogP8.52
Rot. Bonds10

About ethyl 2-[2-chloro-6-(dibutylamino)-3-methyl-9H-xanthen-9-yl]benzoate

ethyl 2-[2-chloro-6-(dibutylamino)-3-methyl-9H-xanthen-9-yl]benzoate (PubChem CID 18506617) has the molecular formula C31H36ClNO3 and a molecular weight of 506.09 g/mol. Its IUPAC name is ethyl 2-[2-chloro-6-(dibutylamino)-3-methyl-9H-xanthen-9-yl]benzoate.

Molecular Properties

Compound Nameethyl 2-[2-chloro-6-(dibutylamino)-3-methyl-9H-xanthen-9-yl]benzoate
PubChem CID18506617
Molecular FormulaC31H36ClNO3
Molecular Weight506.09 g/mol
Exact Mass505.24
IUPAC Nameethyl 2-[2-chloro-6-(dibutylamino)-3-methyl-9H-xanthen-9-yl]benzoate
SMILESCCCCN(CCCC)c1ccc2c(c1)Oc1cc(C)c(Cl)cc1C2c1ccccc1C(=O)OCC
InChIInChI=1S/C31H36ClNO3/c1-5-8-16-33(17-9-6-2)22-14-15-25-29(19-22)36-28-18-21(4)27(32)20-26(28)30(25)23-12-10-11-13-24(23)31(34)35-7-3/h10-15,18-20,30H,5-9,16-17H2,1-4H3
InChIKeyYJZYQVIEABHFFP-UHFFFAOYSA-N
XLogP8.52
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.09
LogP ≤ 58.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[6-(dibutylamino)-3-methyl-2-pyrrolidin-1-yl-9H-xanthen-9-yl]benzoate
CID 19795474
[2-[2-anilino-6-(dibutylamino)-3-methyl-9H-xanthen-9-yl]phenyl]methanol
CID 139615996
ethyl 2-amino-5-(dibutylamino)benzoate
CID 63425143
trityl 2-[6-(diethylamino)-2-(2,6-dimethylanilino)-3-methyl-9H-xanthen-9-yl]benzoate
CID 139607722
[3,6-bis(diethylamino)-9H-xanthen-9-yl]-(2-methylphenyl)methanone
CID 70402921
methyl 2-[6-(diethylamino)-2-[N-ethyl-3-(2,2,2-trifluoroethyl)anilino]-9H-xanthen-9-yl]benzoate
CID 57187676
methyl 2-(3,6-dihydroxy-9H-xanthen-9-yl)benzoate
CID 15100211
N-[2-(2-chloroanilino)-6-(dibutylamino)-1-phenyl-9H-xanthen-9-yl]-2-methylbenzamide
CID 54279289
2-(3,6-dihexoxy-9H-xanthen-9-yl)benzamide
CID 56973697
phenyl 4-[butyl-[6-(diethylamino)-9-[2-(ethoxymethyl)phenyl]-9H-xanthen-2-yl]amino]benzenesulfonate
CID 57171724
ethyl 2-[[2-[butyl(methyl)amino]-2-oxoacetyl]amino]benzoate
CID 108501865
methyl 2-(9H-xanthen-9-yl)benzoate
CID 19816670

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-chloro-6-(dibutylamino)-3-methyl-9H-xanthen-9-yl]benzoate?
The IUPAC name of ethyl 2-[2-chloro-6-(dibutylamino)-3-methyl-9H-xanthen-9-yl]benzoate (CID 18506617) is ethyl 2-[2-chloro-6-(dibutylamino)-3-methyl-9H-xanthen-9-yl]benzoate.
What is the SMILES notation for ethyl 2-[2-chloro-6-(dibutylamino)-3-methyl-9H-xanthen-9-yl]benzoate?
The canonical SMILES for ethyl 2-[2-chloro-6-(dibutylamino)-3-methyl-9H-xanthen-9-yl]benzoate is CCCCN(CCCC)c1ccc2c(c1)Oc1cc(C)c(Cl)cc1C2c1ccccc1C(=O)OCC.
What is the InChIKey of ethyl 2-[2-chloro-6-(dibutylamino)-3-methyl-9H-xanthen-9-yl]benzoate?
The InChIKey is YJZYQVIEABHFFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36ClNO3/c1-5-8-16-33(17-9-6-2)22-14-15-25-29(19-22)36-28-18-21(4)27(32)20-26(28)30(25)23-12-10-11-13-24(23)31(34)35-7-3/h10-15,18-20,30H,5-9,16-17H2,1-4H3.
What are the key properties of ethyl 2-[2-chloro-6-(dibutylamino)-3-methyl-9H-xanthen-9-yl]benzoate?
ethyl 2-[2-chloro-6-(dibutylamino)-3-methyl-9H-xanthen-9-yl]benzoate has a molecular weight of 506.09 g/mol, XLogP of 8.52, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-chloro-6-(dibutylamino)-3-methyl-9H-xanthen-9-yl]benzoate is sourced from PubChem (CID 18506617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).