ethyl 4-[(1-ethyl-5,5-dimethyl-8-propan-2-yl-3-propan-2-yloxy-6H-naphthalen-2-yl)amino]benzoate

C29H39NO3 — CID 91435862

IUPACethyl 4-[(1-ethyl-5,5-dimethyl-8-propan-2-yl-3-propan-2-yloxy-6H-naphthalen-2-yl)amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2c(OC(C)C)cc3c(c2CC)C(C(C)C)=CCC3(C)C)cc1
InChIInChI=1S/C29H39NO3/c1-9-22-26-23(18(3)4)15-16-29(7,8)24(26)17-25(33-19(5)6)27(22)30-21-13-11-20(12-14-21)28(31)32-10-2/h11-15,17-19,30H,9-10,16H2,1-8H3
InChIKeyFWTHFSLPMFSNLM-UHFFFAOYSA-N
MW449.64 g/mol
LogP7.68
Rot. Bonds8

About ethyl 4-[(1-ethyl-5,5-dimethyl-8-propan-2-yl-3-propan-2-yloxy-6H-naphthalen-2-yl)amino]benzoate

ethyl 4-[(1-ethyl-5,5-dimethyl-8-propan-2-yl-3-propan-2-yloxy-6H-naphthalen-2-yl)amino]benzoate (PubChem CID 91435862) has the molecular formula C29H39NO3 and a molecular weight of 449.64 g/mol. Its IUPAC name is ethyl 4-[(1-ethyl-5,5-dimethyl-8-propan-2-yl-3-propan-2-yloxy-6H-naphthalen-2-yl)amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(1-ethyl-5,5-dimethyl-8-propan-2-yl-3-propan-2-yloxy-6H-naphthalen-2-yl)amino]benzoate
PubChem CID91435862
Molecular FormulaC29H39NO3
Molecular Weight449.64 g/mol
Exact Mass449.29
IUPAC Nameethyl 4-[(1-ethyl-5,5-dimethyl-8-propan-2-yl-3-propan-2-yloxy-6H-naphthalen-2-yl)amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2c(OC(C)C)cc3c(c2CC)C(C(C)C)=CCC3(C)C)cc1
InChIInChI=1S/C29H39NO3/c1-9-22-26-23(18(3)4)15-16-29(7,8)24(26)17-25(33-19(5)6)27(22)30-21-13-11-20(12-14-21)28(31)32-10-2/h11-15,17-19,30H,9-10,16H2,1-8H3
InChIKeyFWTHFSLPMFSNLM-UHFFFAOYSA-N
XLogP7.68
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.64
LogP ≤ 57.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 4-[(1-ethyl-5,5-dimethyl-8-propan-2-yl-3-propan-2-yloxy-6H-naphthalen-2-yl)amino]benzoate with MolForge

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Related Compounds

ethyl 4-[(3-methoxy-5,5-dimethyl-8-propan-2-yl-6H-naphthalen-2-yl)amino]benzoate
CID 22218240
ethyl 4-[(2-propan-2-yloxybenzoyl)amino]benzoate
CID 17045515
ethyl 4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)amino]benzoate
CID 3086620
ethyl 4-[4-(2-methylpropanoylamino)anilino]benzoate
CID 112989351
[4-(2-trimethylsilylethoxycarbonyl)phenyl] 5,5-dimethyl-8-propan-2-yl-6H-naphthalene-2-carboxylate
CID 56979766
ethyl 4-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]benzoate
CID 3308365
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CID 126459405
ethyl 4-[2-(5-ethylsulfanyl-8,8-dimethyl-7H-naphthalen-2-yl)ethynyl]benzoate
CID 19962321
ethyl 4-[[2-methyl-6-(4-propan-2-ylanilino)pyrimidin-4-yl]amino]benzoate
CID 112877726
ethyl 4-(2,6-dimethylheptan-4-ylamino)benzoate
CID 43321695
(4-ethoxycarbonylphenyl)-λ2-stannane
CID 173440121
ethyl 5-[(1-ethoxycycloheptanecarbonyl)amino]-2-propan-2-yloxybenzoate
CID 100762130

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(1-ethyl-5,5-dimethyl-8-propan-2-yl-3-propan-2-yloxy-6H-naphthalen-2-yl)amino]benzoate?
The IUPAC name of ethyl 4-[(1-ethyl-5,5-dimethyl-8-propan-2-yl-3-propan-2-yloxy-6H-naphthalen-2-yl)amino]benzoate (CID 91435862) is ethyl 4-[(1-ethyl-5,5-dimethyl-8-propan-2-yl-3-propan-2-yloxy-6H-naphthalen-2-yl)amino]benzoate.
What is the SMILES notation for ethyl 4-[(1-ethyl-5,5-dimethyl-8-propan-2-yl-3-propan-2-yloxy-6H-naphthalen-2-yl)amino]benzoate?
The canonical SMILES for ethyl 4-[(1-ethyl-5,5-dimethyl-8-propan-2-yl-3-propan-2-yloxy-6H-naphthalen-2-yl)amino]benzoate is CCOC(=O)c1ccc(Nc2c(OC(C)C)cc3c(c2CC)C(C(C)C)=CCC3(C)C)cc1.
What is the InChIKey of ethyl 4-[(1-ethyl-5,5-dimethyl-8-propan-2-yl-3-propan-2-yloxy-6H-naphthalen-2-yl)amino]benzoate?
The InChIKey is FWTHFSLPMFSNLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39NO3/c1-9-22-26-23(18(3)4)15-16-29(7,8)24(26)17-25(33-19(5)6)27(22)30-21-13-11-20(12-14-21)28(31)32-10-2/h11-15,17-19,30H,9-10,16H2,1-8H3.
What are the key properties of ethyl 4-[(1-ethyl-5,5-dimethyl-8-propan-2-yl-3-propan-2-yloxy-6H-naphthalen-2-yl)amino]benzoate?
ethyl 4-[(1-ethyl-5,5-dimethyl-8-propan-2-yl-3-propan-2-yloxy-6H-naphthalen-2-yl)amino]benzoate has a molecular weight of 449.64 g/mol, XLogP of 7.68, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(1-ethyl-5,5-dimethyl-8-propan-2-yl-3-propan-2-yloxy-6H-naphthalen-2-yl)amino]benzoate is sourced from PubChem (CID 91435862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).