methyl 4-[1-(3-chloro-5,5-dimethylspiro[6,7-dihydronaphthalene-8,1'-cyclopropane]-2-yl)ethenyl]benzoate

C24H25ClO2 — CID 152899040

IUPACmethyl 4-[1-(3-chloro-5,5-dimethylspiro[6,7-dihydronaphthalene-8,1'-cyclopropane]-2-yl)ethenyl]benzoate
SMILESC=C(c1ccc(C(=O)OC)cc1)c1cc2c(cc1Cl)C(C)(C)CCC21CC1
InChIInChI=1S/C24H25ClO2/c1-15(16-5-7-17(8-6-16)22(26)27-4)18-13-20-19(14-21(18)25)23(2,3)9-10-24(20)11-12-24/h5-8,13-14H,1,9-12H2,2-4H3
InChIKeyUEYRKIBJCHGGJI-UHFFFAOYSA-N
MW380.92 g/mol
LogP6.29
Rot. Bonds3

About methyl 4-[1-(3-chloro-5,5-dimethylspiro[6,7-dihydronaphthalene-8,1'-cyclopropane]-2-yl)ethenyl]benzoate

methyl 4-[1-(3-chloro-5,5-dimethylspiro[6,7-dihydronaphthalene-8,1'-cyclopropane]-2-yl)ethenyl]benzoate (PubChem CID 152899040) has the molecular formula C24H25ClO2 and a molecular weight of 380.92 g/mol. Its IUPAC name is methyl 4-[1-(3-chloro-5,5-dimethylspiro[6,7-dihydronaphthalene-8,1'-cyclopropane]-2-yl)ethenyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[1-(3-chloro-5,5-dimethylspiro[6,7-dihydronaphthalene-8,1'-cyclopropane]-2-yl)ethenyl]benzoate
PubChem CID152899040
Molecular FormulaC24H25ClO2
Molecular Weight380.92 g/mol
Exact Mass380.15
IUPAC Namemethyl 4-[1-(3-chloro-5,5-dimethylspiro[6,7-dihydronaphthalene-8,1'-cyclopropane]-2-yl)ethenyl]benzoate
SMILESC=C(c1ccc(C(=O)OC)cc1)c1cc2c(cc1Cl)C(C)(C)CCC21CC1
InChIInChI=1S/C24H25ClO2/c1-15(16-5-7-17(8-6-16)22(26)27-4)18-13-20-19(14-21(18)25)23(2,3)9-10-24(20)11-12-24/h5-8,13-14H,1,9-12H2,2-4H3
InChIKeyUEYRKIBJCHGGJI-UHFFFAOYSA-N
XLogP6.29
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.92
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze methyl 4-[1-(3-chloro-5,5-dimethylspiro[6,7-dihydronaphthalene-8,1'-cyclopropane]-2-yl)ethenyl]benzoate with MolForge

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Related Compounds

methyl 2-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoate
CID 21185946
methyl 4-[2-oxo-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)acetyl]benzoate
CID 14726493
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-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl](11C)benzoic acid
CID 170653108
methyl 4-(3-ethoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)benzoate
CID 142634748
(4-aminophenyl) 4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoate
CID 20707155
methyl 2-fluoro-4-[1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoate
CID 135239958
6-bromo-1,1,4,4-tetramethyl-7-[1-(4-methylphenyl)ethenyl]-2,3-dihydronaphthalene
CID 69480296
methyl 4-[C-(3-ethoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-N-methylcarbonimidoyl]benzoate
CID 143004657
5,5,8,8-tetramethyl-3-[1-(4-methylphenyl)ethenyl]-6,7-dihydronaphthalen-2-ol
CID 69479943
methyl 4-(3,5,5,8,8-pentamethyl-4-nitro-6,7-dihydronaphthalene-2-carbonyl)benzoate
CID 143004624
4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzenesulfonic acid
CID 118343110

Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-(3-chloro-5,5-dimethylspiro[6,7-dihydronaphthalene-8,1'-cyclopropane]-2-yl)ethenyl]benzoate?
The IUPAC name of methyl 4-[1-(3-chloro-5,5-dimethylspiro[6,7-dihydronaphthalene-8,1'-cyclopropane]-2-yl)ethenyl]benzoate (CID 152899040) is methyl 4-[1-(3-chloro-5,5-dimethylspiro[6,7-dihydronaphthalene-8,1'-cyclopropane]-2-yl)ethenyl]benzoate.
What is the SMILES notation for methyl 4-[1-(3-chloro-5,5-dimethylspiro[6,7-dihydronaphthalene-8,1'-cyclopropane]-2-yl)ethenyl]benzoate?
The canonical SMILES for methyl 4-[1-(3-chloro-5,5-dimethylspiro[6,7-dihydronaphthalene-8,1'-cyclopropane]-2-yl)ethenyl]benzoate is C=C(c1ccc(C(=O)OC)cc1)c1cc2c(cc1Cl)C(C)(C)CCC21CC1.
What is the InChIKey of methyl 4-[1-(3-chloro-5,5-dimethylspiro[6,7-dihydronaphthalene-8,1'-cyclopropane]-2-yl)ethenyl]benzoate?
The InChIKey is UEYRKIBJCHGGJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClO2/c1-15(16-5-7-17(8-6-16)22(26)27-4)18-13-20-19(14-21(18)25)23(2,3)9-10-24(20)11-12-24/h5-8,13-14H,1,9-12H2,2-4H3.
What are the key properties of methyl 4-[1-(3-chloro-5,5-dimethylspiro[6,7-dihydronaphthalene-8,1'-cyclopropane]-2-yl)ethenyl]benzoate?
methyl 4-[1-(3-chloro-5,5-dimethylspiro[6,7-dihydronaphthalene-8,1'-cyclopropane]-2-yl)ethenyl]benzoate has a molecular weight of 380.92 g/mol, XLogP of 6.29, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-(3-chloro-5,5-dimethylspiro[6,7-dihydronaphthalene-8,1'-cyclopropane]-2-yl)ethenyl]benzoate is sourced from PubChem (CID 152899040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).