4-[1-[3-(1-fluoroethyl)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid

C25H29FO2 — CID 146820581

IUPAC4-[1-[3-(1-fluoroethyl)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid
SMILESC=C(c1ccc(C(=O)O)cc1)c1cc2c(cc1C(C)F)C(C)(C)CCC2(C)C
InChIInChI=1S/C25H29FO2/c1-15(17-7-9-18(10-8-17)23(27)28)19-13-21-22(14-20(19)16(2)26)25(5,6)12-11-24(21,3)4/h7-10,13-14,16H,1,11-12H2,2-6H3,(H,27,28)
InChIKeySBYORXGMFQFENN-UHFFFAOYSA-N
MW380.50 g/mol
LogP6.83
Rot. Bonds4

About 4-[1-[3-(1-fluoroethyl)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid

4-[1-[3-(1-fluoroethyl)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid (PubChem CID 146820581) has the molecular formula C25H29FO2 and a molecular weight of 380.50 g/mol. Its IUPAC name is 4-[1-[3-(1-fluoroethyl)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid.

Molecular Properties

Compound Name4-[1-[3-(1-fluoroethyl)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid
PubChem CID146820581
Molecular FormulaC25H29FO2
Molecular Weight380.50 g/mol
Exact Mass380.22
IUPAC Name4-[1-[3-(1-fluoroethyl)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid
SMILESC=C(c1ccc(C(=O)O)cc1)c1cc2c(cc1C(C)F)C(C)(C)CCC2(C)C
InChIInChI=1S/C25H29FO2/c1-15(17-7-9-18(10-8-17)23(27)28)19-13-21-22(14-20(19)16(2)26)25(5,6)12-11-24(21,3)4/h7-10,13-14,16H,1,11-12H2,2-6H3,(H,27,28)
InChIKeySBYORXGMFQFENN-UHFFFAOYSA-N
XLogP6.83
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.50
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl](11C)benzoic acid
CID 170653108
4-[1-[1-fluoro-3-(1-fluoroethyl)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid
CID 153339441
4-[3-(difluoromethyl)-5,5-dimethylspiro[6,7-dihydronaphthalene-8,1'-cyclopropane]-2-carbonyl]benzoic acid
CID 162484418
sodium;azanide;ethane;4-[hydroxy-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]benzoic acid;methyl 4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoate;4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoic acid;bromide
CID 160617310
4-[(5,5,8,8-tetramethyl-3-propan-2-yl-6,7-dihydronaphthalen-2-yl)sulfanyl]benzoic acid
CID 22361818
6-bromo-1,1,4,4-tetramethyl-7-[1-(4-methylphenyl)ethenyl]-2,3-dihydronaphthalene
CID 69480296
4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzenesulfonic acid
CID 118343110
4-(3-bromo-5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)benzoic acid;4-[1-(3-chloro-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoic acid;4-(3-ethyl-5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)benzoic acid;4-[1-(3-ethyl-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoic acid;4-(3-hydroxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)benzoic acid;4-[1-(3-hydroxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoic acid;4-[1-(5,5,8,8-tetramethyl-3-propan-2-yl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoic acid
CID 158372415
CID 153339440
CID 153339440
1,1,4,4,6-pentamethyl-7-[1-(4-methylphenyl)ethenyl]-2,3-dihydronaphthalene;4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)acetyl]benzoic acid
CID 159113507
4-[2-(5,5,8,8-tetramethyl-3-propan-2-yl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoic acid
CID 66896163
5-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]pyridine-2-carboxylic acid
CID 10269289

Frequently Asked Questions

What is the IUPAC name of 4-[1-[3-(1-fluoroethyl)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid?
The IUPAC name of 4-[1-[3-(1-fluoroethyl)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid (CID 146820581) is 4-[1-[3-(1-fluoroethyl)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid.
What is the SMILES notation for 4-[1-[3-(1-fluoroethyl)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid?
The canonical SMILES for 4-[1-[3-(1-fluoroethyl)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid is C=C(c1ccc(C(=O)O)cc1)c1cc2c(cc1C(C)F)C(C)(C)CCC2(C)C.
What is the InChIKey of 4-[1-[3-(1-fluoroethyl)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid?
The InChIKey is SBYORXGMFQFENN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FO2/c1-15(17-7-9-18(10-8-17)23(27)28)19-13-21-22(14-20(19)16(2)26)25(5,6)12-11-24(21,3)4/h7-10,13-14,16H,1,11-12H2,2-6H3,(H,27,28).
What are the key properties of 4-[1-[3-(1-fluoroethyl)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid?
4-[1-[3-(1-fluoroethyl)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid has a molecular weight of 380.50 g/mol, XLogP of 6.83, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[3-(1-fluoroethyl)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid is sourced from PubChem (CID 146820581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).