ethyl 2-fluoro-4-[(3-hydroxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]benzoate

C24H28FNO4 — CID 15463178

IUPACethyl 2-fluoro-4-[(3-hydroxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]benzoate
SMILESCCOC(=O)c1ccc(C(=O)Nc2cc3c(cc2O)C(C)(C)CCC3(C)C)cc1F
InChIInChI=1S/C24H28FNO4/c1-6-30-22(29)15-8-7-14(11-18(15)25)21(28)26-19-12-16-17(13-20(19)27)24(4,5)10-9-23(16,2)3/h7-8,11-13,27H,6,9-10H2,1-5H3,(H,26,28)
InChIKeyIPVMYNQDTDDNGK-UHFFFAOYSA-N
MW413.49 g/mol
LogP5.31
Rot. Bonds4

About ethyl 2-fluoro-4-[(3-hydroxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]benzoate

ethyl 2-fluoro-4-[(3-hydroxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]benzoate (PubChem CID 15463178) has the molecular formula C24H28FNO4 and a molecular weight of 413.49 g/mol. Its IUPAC name is ethyl 2-fluoro-4-[(3-hydroxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]benzoate.

Molecular Properties

Compound Nameethyl 2-fluoro-4-[(3-hydroxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]benzoate
PubChem CID15463178
Molecular FormulaC24H28FNO4
Molecular Weight413.49 g/mol
Exact Mass413.20
IUPAC Nameethyl 2-fluoro-4-[(3-hydroxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]benzoate
SMILESCCOC(=O)c1ccc(C(=O)Nc2cc3c(cc2O)C(C)(C)CCC3(C)C)cc1F
InChIInChI=1S/C24H28FNO4/c1-6-30-22(29)15-8-7-14(11-18(15)25)21(28)26-19-12-16-17(13-20(19)27)24(4,5)10-9-23(16,2)3/h7-8,11-13,27H,6,9-10H2,1-5H3,(H,26,28)
InChIKeyIPVMYNQDTDDNGK-UHFFFAOYSA-N
XLogP5.31
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.49
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze ethyl 2-fluoro-4-[(3-hydroxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]benzoate with MolForge

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Related Compounds

ethyl 4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)amino]benzoate
CID 3086620
N-(2,4-dihydroxyphenyl)-5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carboxamide
CID 166326596
methyl 2-fluoro-4-[1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoate
CID 135239958
2-fluoro-4-[(1,1,4,4,7-pentamethyl-3H-isochromen-6-yl)carbamoyl]benzoic acid
CID 155748809
ethyl 5-[(2,4-dichlorophenyl)carbamoyl]-2-hydroxybenzoate
CID 3027481
4-[(4-bromo-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]-2-fluorobenzoic acid
CID 23001782
methyl 2-fluoro-4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methyl]benzoate
CID 158069547
ethyl 2-(2,3-dihydro-1H-indene-5-carbonylamino)benzoate
CID 17492553
ethyl 3-[(3-fluoro-4-methoxybenzoyl)amino]-4-methylbenzoate
CID 100612781
ethyl 2-[[3-[(2-ethoxycarbonylphenyl)carbamoyl]benzoyl]amino]benzoate
CID 4013454
ethyl 2-fluoro-4-(quinoline-7-carbonylamino)benzoate
CID 68694892
ethyl 2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)benzoate
CID 18357939

Frequently Asked Questions

What is the IUPAC name of ethyl 2-fluoro-4-[(3-hydroxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]benzoate?
The IUPAC name of ethyl 2-fluoro-4-[(3-hydroxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]benzoate (CID 15463178) is ethyl 2-fluoro-4-[(3-hydroxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]benzoate.
What is the SMILES notation for ethyl 2-fluoro-4-[(3-hydroxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]benzoate?
The canonical SMILES for ethyl 2-fluoro-4-[(3-hydroxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]benzoate is CCOC(=O)c1ccc(C(=O)Nc2cc3c(cc2O)C(C)(C)CCC3(C)C)cc1F.
What is the InChIKey of ethyl 2-fluoro-4-[(3-hydroxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]benzoate?
The InChIKey is IPVMYNQDTDDNGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FNO4/c1-6-30-22(29)15-8-7-14(11-18(15)25)21(28)26-19-12-16-17(13-20(19)27)24(4,5)10-9-23(16,2)3/h7-8,11-13,27H,6,9-10H2,1-5H3,(H,26,28).
What are the key properties of ethyl 2-fluoro-4-[(3-hydroxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]benzoate?
ethyl 2-fluoro-4-[(3-hydroxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]benzoate has a molecular weight of 413.49 g/mol, XLogP of 5.31, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-fluoro-4-[(3-hydroxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]benzoate is sourced from PubChem (CID 15463178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).