ethyl 2-[(6Z)-3-(ethylamino)-2,7-dimethyl-6-propylidenexanthen-9-yl]benzoate

C29H31NO3 — CID 91558755

IUPACethyl 2-[(6Z)-3-(ethylamino)-2,7-dimethyl-6-propylidenexanthen-9-yl]benzoate
SMILESCC/C=c1/cc2c(cc1C)=C(c1ccccc1C(=O)OCC)c1cc(C)c(NCC)cc1O2
InChIInChI=1S/C29H31NO3/c1-6-11-20-16-26-23(14-18(20)4)28(21-12-9-10-13-22(21)29(31)32-8-3)24-15-19(5)25(30-7-2)17-27(24)33-26/h9-17,30H,6-8H2,1-5H3/b20-11-
InChIKeyMWJZYUXLLRYYRP-JAIQZWGSSA-N
MW441.57 g/mol
LogP5.46
Rot. Bonds6

About ethyl 2-[(6Z)-3-(ethylamino)-2,7-dimethyl-6-propylidenexanthen-9-yl]benzoate

ethyl 2-[(6Z)-3-(ethylamino)-2,7-dimethyl-6-propylidenexanthen-9-yl]benzoate (PubChem CID 91558755) has the molecular formula C29H31NO3 and a molecular weight of 441.57 g/mol. Its IUPAC name is ethyl 2-[(6Z)-3-(ethylamino)-2,7-dimethyl-6-propylidenexanthen-9-yl]benzoate.

Molecular Properties

Compound Nameethyl 2-[(6Z)-3-(ethylamino)-2,7-dimethyl-6-propylidenexanthen-9-yl]benzoate
PubChem CID91558755
Molecular FormulaC29H31NO3
Molecular Weight441.57 g/mol
Exact Mass441.23
IUPAC Nameethyl 2-[(6Z)-3-(ethylamino)-2,7-dimethyl-6-propylidenexanthen-9-yl]benzoate
SMILESCC/C=c1/cc2c(cc1C)=C(c1ccccc1C(=O)OCC)c1cc(C)c(NCC)cc1O2
InChIInChI=1S/C29H31NO3/c1-6-11-20-16-26-23(14-18(20)4)28(21-12-9-10-13-22(21)29(31)32-8-3)24-15-19(5)25(30-7-2)17-27(24)33-26/h9-17,30H,6-8H2,1-5H3/b20-11-
InChIKeyMWJZYUXLLRYYRP-JAIQZWGSSA-N
XLogP5.46
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.57
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(6Z)-3-(ethylamino)-2,7-dimethyl-6-propylidenexanthen-9-yl]benzaldehyde
CID 122463564
2-[3-(diethylamino)-6-methylidenexanthen-9-yl]benzoic acid;ethyl 2-[3-(ethylamino)-2,7-dimethyl-6-methylidenexanthen-9-yl]benzoate;dichloride
CID 158643512
[9-(2-ethoxycarbonylphenyl)-6-(ethylamino)-2,7-dimethyl-3H-xanthen-3-yl]-ethylazanium
CID 90981215
decyl 2-[3,6-bis(ethylamino)-2,7-dimethyl-4aH-xanthen-9-yl]benzoate
CID 129117620
methyl 2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzoate;hydrochloride
CID 90471804
3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;ethyl 2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzoate;hydrochloride
CID 70468877
benzene;ethyl 9-propylidenefluorene-4-carboxylate
CID 174544790
ethyl 7-(ethylamino)-6-methyl-2-oxochromene-3-carboxylate
CID 12792494
actinium;hexyl 2-(2,7-dibromo-3,6-dimethyl-9H-xanthen-9-yl)benzoate;hexyl 2-(2,7-dibromo-3-methyl-6-methylidenexanthen-9-yl)benzoate;hydroxide
CID 159187959
3-O-(2,5-dioxopyrrolidin-1-yl) 1-O-ethyl 2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzene-1,3-dicarboxylate
CID 101338821
ethane;ethyl 2-(2-chloro-4-methylphenyl)benzoate
CID 143972666
ethyl 5-chloro-2-(2-methylphenyl)benzoate
CID 142890235

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(6Z)-3-(ethylamino)-2,7-dimethyl-6-propylidenexanthen-9-yl]benzoate?
The IUPAC name of ethyl 2-[(6Z)-3-(ethylamino)-2,7-dimethyl-6-propylidenexanthen-9-yl]benzoate (CID 91558755) is ethyl 2-[(6Z)-3-(ethylamino)-2,7-dimethyl-6-propylidenexanthen-9-yl]benzoate.
What is the SMILES notation for ethyl 2-[(6Z)-3-(ethylamino)-2,7-dimethyl-6-propylidenexanthen-9-yl]benzoate?
The canonical SMILES for ethyl 2-[(6Z)-3-(ethylamino)-2,7-dimethyl-6-propylidenexanthen-9-yl]benzoate is CC/C=c1/cc2c(cc1C)=C(c1ccccc1C(=O)OCC)c1cc(C)c(NCC)cc1O2.
What is the InChIKey of ethyl 2-[(6Z)-3-(ethylamino)-2,7-dimethyl-6-propylidenexanthen-9-yl]benzoate?
The InChIKey is MWJZYUXLLRYYRP-JAIQZWGSSA-N. The full InChI is InChI=1S/C29H31NO3/c1-6-11-20-16-26-23(14-18(20)4)28(21-12-9-10-13-22(21)29(31)32-8-3)24-15-19(5)25(30-7-2)17-27(24)33-26/h9-17,30H,6-8H2,1-5H3/b20-11-.
What are the key properties of ethyl 2-[(6Z)-3-(ethylamino)-2,7-dimethyl-6-propylidenexanthen-9-yl]benzoate?
ethyl 2-[(6Z)-3-(ethylamino)-2,7-dimethyl-6-propylidenexanthen-9-yl]benzoate has a molecular weight of 441.57 g/mol, XLogP of 5.46, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(6Z)-3-(ethylamino)-2,7-dimethyl-6-propylidenexanthen-9-yl]benzoate is sourced from PubChem (CID 91558755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).