(4-methoxyphenyl)methyl (1S)-1-(3-fluoro-2-methylphenyl)-3-(1-methylindazol-6-yl)cyclopent-2-ene-1-carboxylate

C29H27FN2O3 — CID 118882078

IUPAC(4-methoxyphenyl)methyl (1S)-1-(3-fluoro-2-methylphenyl)-3-(1-methylindazol-6-yl)cyclopent-2-ene-1-carboxylate
SMILESCOc1ccc(COC(=O)[C@]2(c3cccc(F)c3C)C=C(c3ccc4cnn(C)c4c3)CC2)cc1
InChIInChI=1S/C29H27FN2O3/c1-19-25(5-4-6-26(19)30)29(28(33)35-18-20-7-11-24(34-3)12-8-20)14-13-22(16-29)21-9-10-23-17-31-32(2)27(23)15-21/h4-12,15-17H,13-14,18H2,1-3H3/t29-/m0/s1
InChIKeyOGTWTZIXNKVLAC-LJAQVGFWSA-N
MW470.54 g/mol
LogP5.89
Rot. Bonds6

About (4-methoxyphenyl)methyl (1S)-1-(3-fluoro-2-methylphenyl)-3-(1-methylindazol-6-yl)cyclopent-2-ene-1-carboxylate

(4-methoxyphenyl)methyl (1S)-1-(3-fluoro-2-methylphenyl)-3-(1-methylindazol-6-yl)cyclopent-2-ene-1-carboxylate (PubChem CID 118882078) has the molecular formula C29H27FN2O3 and a molecular weight of 470.54 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl (1S)-1-(3-fluoro-2-methylphenyl)-3-(1-methylindazol-6-yl)cyclopent-2-ene-1-carboxylate.

Molecular Properties

Compound Name(4-methoxyphenyl)methyl (1S)-1-(3-fluoro-2-methylphenyl)-3-(1-methylindazol-6-yl)cyclopent-2-ene-1-carboxylate
PubChem CID118882078
Molecular FormulaC29H27FN2O3
Molecular Weight470.54 g/mol
Exact Mass470.20
IUPAC Name(4-methoxyphenyl)methyl (1S)-1-(3-fluoro-2-methylphenyl)-3-(1-methylindazol-6-yl)cyclopent-2-ene-1-carboxylate
SMILESCOc1ccc(COC(=O)[C@]2(c3cccc(F)c3C)C=C(c3ccc4cnn(C)c4c3)CC2)cc1
InChIInChI=1S/C29H27FN2O3/c1-19-25(5-4-6-26(19)30)29(28(33)35-18-20-7-11-24(34-3)12-8-20)14-13-22(16-29)21-9-10-23-17-31-32(2)27(23)15-21/h4-12,15-17H,13-14,18H2,1-3H3/t29-/m0/s1
InChIKeyOGTWTZIXNKVLAC-LJAQVGFWSA-N
XLogP5.89
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.54
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methane;(4-methoxyphenyl)methyl (1S)-1-(3-fluoro-2-methylphenyl)-3-methylcyclopent-2-ene-1-carboxylate;(4-methoxyphenyl)methyl (1S)-1-(3-fluoro-2-methylphenyl)-3-oxocyclopentane-1-carboxylate;methyl (1S)-1-(3-fluoro-2-methylphenyl)-3-oxocyclopentane-1-carboxylate;sulfane
CID 158141420
(1R)-1-(3-fluoro-2-methylphenyl)-N-hydroxy-3-phenylcyclopent-2-ene-1-carboxamide
CID 86302815
[4-(1-aminocyclobutanecarbonyl)piperazin-1-yl]-[2-fluoro-4-(1-methylindazol-6-yl)phenyl]methanone
CID 118621425
(1S)-1-(3-fluoro-2-methylphenyl)-3-(1-methylindazol-5-yl)cyclopentane-1-carboxylic acid
CID 118882068
(4-methoxyphenyl)methyl 1-aminocycloheptane-1-carboxylate
CID 61304508
(1S)-3-(1-benzothiophen-2-yl)-1-(3-fluoro-2-methylphenyl)cyclopent-2-ene-1-carboxylic acid;(1S)-3-(1-benzothiophen-2-yl)-1-(3-fluoro-2-methylphenyl)-N-hydroxycyclopent-2-ene-1-carboxamide;methane;methyl (1S)-3-(1-benzothiophen-2-yl)-1-(3-fluoro-2-methylphenyl)cyclopent-2-ene-1-carboxylate;methyl (1S)-1-(3-fluoro-2-methylphenyl)-3-methylcyclopent-2-ene-1-carboxylate;sulfane
CID 162258789
(4-methoxyphenyl)methyl 4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 16579033
(4-methoxyphenyl)methyl 1-formylcyclopentane-1-carboxylate
CID 18404452
(4-methoxyphenyl)methyl 4-aminooxane-4-carboxylate
CID 115292702
(4-methoxyphenyl)methoxymethanethioic S-acid
CID 139442271
1-[3-(4-bromo-1-methylpyrazol-5-yl)phenyl]-3-[(4-methoxyphenyl)methyl]urea
CID 142269407
tert-butyl 4-fluoro-3-(1-methylindazol-6-yl)benzoate
CID 175890325

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl (1S)-1-(3-fluoro-2-methylphenyl)-3-(1-methylindazol-6-yl)cyclopent-2-ene-1-carboxylate?
The IUPAC name of (4-methoxyphenyl)methyl (1S)-1-(3-fluoro-2-methylphenyl)-3-(1-methylindazol-6-yl)cyclopent-2-ene-1-carboxylate (CID 118882078) is (4-methoxyphenyl)methyl (1S)-1-(3-fluoro-2-methylphenyl)-3-(1-methylindazol-6-yl)cyclopent-2-ene-1-carboxylate.
What is the SMILES notation for (4-methoxyphenyl)methyl (1S)-1-(3-fluoro-2-methylphenyl)-3-(1-methylindazol-6-yl)cyclopent-2-ene-1-carboxylate?
The canonical SMILES for (4-methoxyphenyl)methyl (1S)-1-(3-fluoro-2-methylphenyl)-3-(1-methylindazol-6-yl)cyclopent-2-ene-1-carboxylate is COc1ccc(COC(=O)[C@]2(c3cccc(F)c3C)C=C(c3ccc4cnn(C)c4c3)CC2)cc1.
What is the InChIKey of (4-methoxyphenyl)methyl (1S)-1-(3-fluoro-2-methylphenyl)-3-(1-methylindazol-6-yl)cyclopent-2-ene-1-carboxylate?
The InChIKey is OGTWTZIXNKVLAC-LJAQVGFWSA-N. The full InChI is InChI=1S/C29H27FN2O3/c1-19-25(5-4-6-26(19)30)29(28(33)35-18-20-7-11-24(34-3)12-8-20)14-13-22(16-29)21-9-10-23-17-31-32(2)27(23)15-21/h4-12,15-17H,13-14,18H2,1-3H3/t29-/m0/s1.
What are the key properties of (4-methoxyphenyl)methyl (1S)-1-(3-fluoro-2-methylphenyl)-3-(1-methylindazol-6-yl)cyclopent-2-ene-1-carboxylate?
(4-methoxyphenyl)methyl (1S)-1-(3-fluoro-2-methylphenyl)-3-(1-methylindazol-6-yl)cyclopent-2-ene-1-carboxylate has a molecular weight of 470.54 g/mol, XLogP of 5.89, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)methyl (1S)-1-(3-fluoro-2-methylphenyl)-3-(1-methylindazol-6-yl)cyclopent-2-ene-1-carboxylate is sourced from PubChem (CID 118882078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).